Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96105.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= 96107. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 6-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75095778 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09112 -24.81192 -24.80126 -19.23152 -14.49537 Alpha occ. eigenvalues -- -14.42716 -14.42484 -14.41006 -14.39617 -10.33297 Alpha occ. eigenvalues -- -10.32881 -10.32531 -10.32450 -10.30313 -10.29499 Alpha occ. eigenvalues -- -10.29072 -10.29022 -10.28663 -10.28424 -10.28220 Alpha occ. eigenvalues -- -10.27747 -10.27065 -10.27046 -10.26829 -10.26782 Alpha occ. eigenvalues -- -10.26102 -10.25998 -10.25836 -10.25760 -10.25448 Alpha occ. eigenvalues -- -10.23202 -8.05966 -5.99663 -5.99297 -5.99036 Alpha occ. eigenvalues -- -1.26757 -1.26256 -1.11941 -1.07408 -1.01785 Alpha occ. eigenvalues -- -0.94428 -0.93964 -0.91064 -0.90814 -0.87518 Alpha occ. eigenvalues -- -0.85520 -0.84212 -0.82880 -0.80449 -0.79372 Alpha occ. eigenvalues -- -0.78338 -0.76694 -0.75792 -0.69950 -0.68542 Alpha occ. eigenvalues -- -0.66867 -0.65629 -0.65103 -0.64939 -0.62837 Alpha occ. eigenvalues -- -0.61695 -0.61413 -0.58377 -0.58164 -0.56441 Alpha occ. eigenvalues -- -0.55886 -0.55685 -0.54232 -0.53554 -0.52064 Alpha occ. eigenvalues -- -0.51056 -0.49951 -0.49746 -0.48958 -0.48520 Alpha occ. eigenvalues -- -0.48007 -0.47683 -0.46619 -0.46126 -0.45960 Alpha occ. eigenvalues -- -0.45256 -0.45015 -0.44878 -0.44184 -0.44039 Alpha occ. eigenvalues -- -0.43272 -0.42477 -0.42107 -0.41468 -0.40033 Alpha occ. eigenvalues -- -0.39872 -0.39462 -0.39388 -0.38562 -0.38174 Alpha occ. eigenvalues -- -0.37719 -0.37350 -0.36987 -0.36067 -0.35598 Alpha occ. eigenvalues -- -0.35170 -0.34923 -0.31732 -0.31681 -0.30582 Alpha occ. eigenvalues -- -0.30109 -0.29996 -0.29805 -0.28615 -0.27972 Alpha occ. eigenvalues -- -0.27397 -0.25595 -0.24579 Alpha virt. eigenvalues -- -0.06490 -0.03288 -0.02005 -0.01450 0.00008 Alpha virt. eigenvalues -- 0.01185 0.01573 0.03440 0.03556 0.05745 Alpha virt. eigenvalues -- 0.08494 0.09216 0.10423 0.10701 0.11104 Alpha virt. eigenvalues -- 0.12436 0.13083 0.13874 0.14002 0.14720 Alpha virt. eigenvalues -- 0.15559 0.15635 0.16029 0.16430 0.17374 Alpha virt. eigenvalues -- 0.17524 0.17754 0.18227 0.18507 0.18706 Alpha virt. eigenvalues -- 0.19023 0.20001 0.20308 0.21010 0.21826 Alpha virt. eigenvalues -- 0.22827 0.23256 0.23659 0.24186 0.25216 Alpha virt. eigenvalues -- 0.25456 0.26280 0.27039 0.27375 0.28469 Alpha virt. eigenvalues -- 0.29152 0.30470 0.30743 0.31323 0.32185 Alpha virt. eigenvalues -- 0.33186 0.33655 0.34500 0.35414 0.37036 Alpha virt. eigenvalues -- 0.37655 0.39371 0.39711 0.40427 0.40942 Alpha virt. eigenvalues -- 0.43898 0.44246 0.45282 0.47423 0.48488 Alpha virt. eigenvalues -- 0.49403 0.50051 0.50769 0.51280 0.51985 Alpha virt. eigenvalues -- 0.52416 0.53511 0.53881 0.54070 0.54602 Alpha virt. eigenvalues -- 0.54677 0.55473 0.55853 0.56463 0.56979 Alpha virt. eigenvalues -- 0.57402 0.57931 0.58268 0.58873 0.59025 Alpha virt. eigenvalues -- 0.59341 0.59545 0.59866 0.60518 0.60568 Alpha virt. eigenvalues -- 0.60815 0.61571 0.61830 0.62660 0.63136 Alpha virt. eigenvalues -- 0.64237 0.64499 0.65727 0.66112 0.66302 Alpha virt. eigenvalues -- 0.66547 0.67032 0.67499 0.68481 0.69414 Alpha virt. eigenvalues -- 0.70730 0.70964 0.71558 0.72627 0.73239 Alpha virt. eigenvalues -- 0.73374 0.74604 0.75058 0.75963 0.77350 Alpha virt. eigenvalues -- 0.77698 0.78338 0.78857 0.79279 0.79588 Alpha virt. eigenvalues -- 0.80165 0.80477 0.80590 0.81239 0.82247 Alpha virt. eigenvalues -- 0.82778 0.82998 0.83248 0.83677 0.84675 Alpha virt. eigenvalues -- 0.84861 0.85103 0.85708 0.86328 0.87024 Alpha virt. eigenvalues -- 0.87621 0.87903 0.88624 0.88933 0.89285 Alpha virt. eigenvalues -- 0.89944 0.90167 0.90984 0.91569 0.92507 Alpha virt. eigenvalues -- 0.93295 0.93388 0.94506 0.94941 0.95318 Alpha virt. eigenvalues -- 0.96262 0.97136 0.97346 0.98650 0.99438 Alpha virt. eigenvalues -- 1.00751 1.01429 1.02619 1.02815 1.03012 Alpha virt. eigenvalues -- 1.04236 1.05778 1.07722 1.09224 1.10744 Alpha virt. eigenvalues -- 1.11428 1.11596 1.12156 1.12702 1.13793 Alpha virt. eigenvalues -- 1.14597 1.15655 1.17248 1.17876 1.18644 Alpha virt. eigenvalues -- 1.19448 1.20563 1.21189 1.21691 1.22740 Alpha virt. eigenvalues -- 1.23447 1.24286 1.25553 1.27488 1.28060 Alpha virt. eigenvalues -- 1.28961 1.29775 1.29973 1.31390 1.31694 Alpha virt. eigenvalues -- 1.33667 1.33779 1.35273 1.35633 1.36530 Alpha virt. eigenvalues -- 1.37205 1.37401 1.37702 1.38215 1.38427 Alpha virt. eigenvalues -- 1.39146 1.39937 1.41010 1.41617 1.42862 Alpha virt. eigenvalues -- 1.43768 1.43837 1.44873 1.46436 1.47722 Alpha virt. eigenvalues -- 1.47999 1.49227 1.50151 1.50731 1.50982 Alpha virt. eigenvalues -- 1.51819 1.52438 1.52992 1.54538 1.54875 Alpha virt. eigenvalues -- 1.56077 1.57822 1.60159 1.61454 1.63366 Alpha virt. eigenvalues -- 1.64441 1.67011 1.67819 1.68882 1.70112 Alpha virt. eigenvalues -- 1.70917 1.74503 1.75636 1.75845 1.76764 Alpha virt. eigenvalues -- 1.77649 1.77972 1.78855 1.79821 1.80616 Alpha virt. eigenvalues -- 1.80867 1.81226 1.82434 1.82762 1.83840 Alpha virt. eigenvalues -- 1.84033 1.84956 1.86156 1.86938 1.87648 Alpha virt. eigenvalues -- 1.88235 1.89326 1.89551 1.90541 1.91579 Alpha virt. eigenvalues -- 1.92551 1.92945 1.93402 1.93957 1.94383 Alpha virt. eigenvalues -- 1.95085 1.95185 1.95719 1.96274 1.97037 Alpha virt. eigenvalues -- 1.97224 1.97767 1.98196 1.99040 1.99580 Alpha virt. eigenvalues -- 2.01379 2.01754 2.03140 2.04102 2.05656 Alpha virt. eigenvalues -- 2.06094 2.07138 2.07505 2.08165 2.08861 Alpha virt. eigenvalues -- 2.10354 2.10911 2.11321 2.12234 2.12421 Alpha virt. eigenvalues -- 2.12840 2.14419 2.15309 2.16380 2.16718 Alpha virt. eigenvalues -- 2.17652 2.19048 2.21757 2.23244 2.23581 Alpha virt. eigenvalues -- 2.24149 2.25110 2.26012 2.27476 2.27656 Alpha virt. eigenvalues -- 2.28464 2.29014 2.29687 2.30333 2.31067 Alpha virt. eigenvalues -- 2.31641 2.32793 2.33285 2.33857 2.34535 Alpha virt. eigenvalues -- 2.35804 2.36040 2.37070 2.37443 2.38231 Alpha virt. eigenvalues -- 2.40186 2.40545 2.41179 2.41360 2.42104 Alpha virt. eigenvalues -- 2.42539 2.44210 2.45349 2.45728 2.46767 Alpha virt. eigenvalues -- 2.48556 2.49659 2.50070 2.50743 2.51163 Alpha virt. eigenvalues -- 2.51803 2.52469 2.53130 2.54316 2.55067 Alpha virt. eigenvalues -- 2.56761 2.57782 2.58355 2.58807 2.59659 Alpha virt. eigenvalues -- 2.60050 2.60900 2.62375 2.63298 2.63862 Alpha virt. eigenvalues -- 2.64410 2.65516 2.66246 2.66607 2.66882 Alpha virt. eigenvalues -- 2.67382 2.69879 2.70078 2.71245 2.71564 Alpha virt. eigenvalues -- 2.73002 2.74363 2.75789 2.76659 2.76898 Alpha virt. eigenvalues -- 2.78743 2.79243 2.81117 2.82669 2.83371 Alpha virt. eigenvalues -- 2.84311 2.84418 2.85967 2.87879 2.89449 Alpha virt. eigenvalues -- 2.90791 2.92271 2.92883 2.94360 2.95786 Alpha virt. eigenvalues -- 2.97377 2.98475 3.03461 3.05320 3.06646 Alpha virt. eigenvalues -- 3.07391 3.08312 3.09599 3.10275 3.14442 Alpha virt. eigenvalues -- 3.15816 3.18948 3.19309 3.20788 3.22825 Alpha virt. eigenvalues -- 3.24856 3.26835 3.27959 3.31066 3.34865 Alpha virt. eigenvalues -- 3.37636 3.38229 3.40159 3.41294 3.47604 Alpha virt. eigenvalues -- 3.48911 3.49642 3.50178 3.51156 3.53165 Alpha virt. eigenvalues -- 3.54340 3.58680 3.60291 3.79107 3.80931 Alpha virt. eigenvalues -- 3.85492 3.97928 4.05300 4.07599 4.08053 Alpha virt. eigenvalues -- 4.11702 4.13028 4.15138 4.17081 4.17347 Alpha virt. eigenvalues -- 4.20395 4.24771 4.26938 4.29105 4.32928 Alpha virt. eigenvalues -- 4.35489 4.39943 4.42615 4.44499 4.46015 Alpha virt. eigenvalues -- 4.47466 4.49482 4.55317 4.65713 4.66447 Alpha virt. eigenvalues -- 4.70469 4.77869 4.88913 4.93001 5.34171 Alpha virt. eigenvalues -- 5.78508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271773 -0.000067 0.000000 -0.000419 -0.000012 -0.000004 2 F -0.000067 9.099643 0.000000 0.000018 -0.000027 -0.000001 3 F 0.000000 0.000000 9.090642 0.000000 -0.000000 -0.000000 4 O -0.000419 0.000018 0.000000 8.236457 -0.002796 0.002950 5 N -0.000012 -0.000027 -0.000000 -0.002796 6.738416 0.290597 6 N -0.000004 -0.000001 -0.000000 0.002950 0.290597 6.792328 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.076850 -0.069420 8 N -0.081788 -0.000000 0.000000 -0.015834 -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 -0.120036 0.472339 11 C 0.000000 0.000009 -0.000001 0.000885 0.380276 -0.107657 12 C 0.001351 -0.006738 0.000000 -0.060518 0.238193 -0.055118 13 C 0.001471 0.001835 -0.000033 0.231784 -0.053121 -0.002397 14 C -0.058478 -0.007502 0.000000 -0.048829 0.004084 -0.000016 15 C 0.000593 -0.000106 -0.000000 -0.006150 -0.000096 0.000000 16 C 0.312755 0.000269 -0.000000 -0.010321 0.000044 -0.000048 17 C 0.316500 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.085801 0.000000 0.000000 0.000494 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003158 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 -0.051816 -0.004022 0.000061 27 C 0.000003 0.002919 -0.038556 -0.008989 0.000841 0.000017 28 C 0.000000 -0.000059 0.286813 0.000755 -0.000011 0.000001 29 C 0.000000 0.002972 -0.043556 -0.000007 0.000012 0.000000 30 C -0.000001 -0.042588 0.003387 -0.000061 -0.000003 0.000000 31 C -0.000024 0.280464 0.000108 0.003000 -0.000952 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005410 -0.047852 33 H -0.000000 -0.000090 -0.000000 0.000030 -0.041887 0.003059 34 H 0.000982 0.000002 0.000000 0.285542 -0.000783 0.003170 35 H -0.001890 0.015999 -0.000000 0.003467 -0.000001 -0.000002 36 H -0.027667 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 0.015730 -0.000034 0.000006 42 H -0.000000 -0.000019 -0.000930 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 0.003285 -0.032422 0.002848 45 H -0.000997 0.000124 -0.000000 -0.002027 -0.034804 0.005351 46 H 0.000116 -0.000005 0.000000 0.012018 -0.000002 -0.000000 47 H 0.002617 -0.000002 0.000000 0.000163 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 -0.081788 -0.000000 -0.000000 0.000000 0.001351 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006738 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000068 -0.015834 -0.000000 0.000357 0.000885 -0.060518 5 N -0.076850 -0.000027 -0.000000 -0.120036 0.380276 0.238193 6 N -0.069420 -0.000035 -0.000000 0.472339 -0.107657 -0.055118 7 N 6.769249 0.000000 0.000000 0.455013 0.508682 0.005938 8 N 0.000000 6.963920 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.731815 -0.000000 -0.000000 0.000000 10 C 0.455013 0.000001 -0.000000 4.719960 -0.128523 0.008879 11 C 0.508682 -0.000004 -0.000000 -0.128523 4.706638 -0.037781 12 C 0.005938 -0.005513 0.000000 0.008879 -0.037781 5.089692 13 C 0.000013 -0.002864 0.000000 0.000245 -0.004078 0.335639 14 C -0.000000 -0.062107 0.000000 0.000006 0.000123 -0.071887 15 C 0.000000 -0.004832 -0.000000 -0.000000 -0.000000 0.005263 16 C -0.000000 0.405281 0.000000 0.000001 -0.000011 -0.008294 17 C 0.000000 -0.104198 -0.000000 0.000000 0.000000 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-0.000034 35 H 0.000003 0.000768 0.000180 0.004767 -0.003134 -0.003409 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 -0.004788 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507303 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.515731 -0.019410 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019410 0.510979 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.541009 -0.026342 -0.025223 47 H -0.000000 -0.000001 -0.000003 -0.026342 0.543598 -0.025454 48 H -0.000001 -0.000006 -0.000003 -0.025223 -0.025454 0.540884 Mulliken charges: 1 1 S 0.345861 2 F -0.300508 3 F -0.300752 4 O -0.589205 5 N -0.289986 6 N -0.290159 7 N -0.521533 8 N -0.528140 9 N -0.531876 10 C 0.180986 11 C 0.276248 12 C -0.116686 13 C 0.238230 14 C -0.172253 15 C -0.380136 16 C 0.055544 17 C -0.398049 18 C 0.266663 19 C 0.281351 20 C 0.054743 21 C -0.155157 22 C -0.115895 23 C 0.031203 24 C -0.112329 25 C -0.145068 26 C -0.052200 27 C -0.186926 28 C 0.356017 29 C -0.190114 30 C -0.183031 31 C 0.334461 32 H 0.164067 33 H 0.189047 34 H 0.351657 35 H 0.172807 36 H 0.210610 37 H 0.165617 38 H 0.177268 39 H 0.176413 40 H 0.170870 41 H 0.178610 42 H 0.173985 43 H 0.177161 44 H 0.184558 45 H 0.184851 46 H 0.154911 47 H 0.152662 48 H 0.153601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.345861 2 F -0.300508 3 F -0.300752 4 O -0.237549 5 N -0.289986 6 N -0.290159 7 N -0.521533 8 N -0.528140 9 N -0.531876 10 C 0.345053 11 C 0.465295 12 C 0.252723 13 C 0.238230 14 C 0.000554 15 C 0.081038 16 C 0.055544 17 C -0.187439 18 C 0.266663 19 C 0.281351 20 C 0.054743 21 C 0.010460 22 C 0.061374 23 C 0.031203 24 C 0.064084 25 C 0.025802 26 C -0.052200 27 C -0.008316 28 C 0.356017 29 C -0.016128 30 C -0.005871 31 C 0.334461 Electronic spatial extent (au): = 99888.7260 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0618 Y= 0.9510 Z= -3.2740 Tot= 11.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4711 YY= -188.3647 ZZ= -230.9629 XY= -90.6032 XZ= -84.3049 YZ= -7.3623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4618 YY= 17.5682 ZZ= -25.0300 XY= -90.6032 XZ= -84.3049 YZ= -7.3623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.3258 YYY= -4963.6492 ZZZ= -3859.6579 XYY= -942.8099 XXY= -1657.6408 XXZ= -1195.2678 XZZ= -944.2492 YZZ= -1543.1136 YYZ= -1190.9935 XYZ= -527.2736 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.3490 YYYY= -91264.1712 ZZZZ= -58184.5991 XXXY= -2151.6238 XXXZ= -2760.6887 YYYX= -11054.9128 YYYZ= -26849.6347 ZZZX= -11847.6343 ZZZY= -23657.9477 XXYY= -15932.4437 XXZZ= -10708.3983 YYZZ= -21435.5219 XXYZ= -8352.1611 YYXZ= -4711.6508 ZZXY= -5099.8912 N-N= 3.123340387785D+03 E-N=-1.044630717592D+04 KE= 1.781245104300D+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 0.001033737 -0.000619028 0.000619340 2 9 0.001596039 -0.000507024 -0.000744293 3 9 0.002999684 -0.000902267 -0.001590254 4 8 0.003507308 0.000167850 0.000816109 5 7 0.001226508 0.001957565 -0.002080050 6 7 0.000806445 0.001456457 -0.001345468 7 7 0.002781796 0.000075523 0.001288668 8 7 0.002326643 0.000109167 -0.000646120 9 7 0.001196243 -0.000638162 0.001008137 10 6 0.002850350 0.000102877 0.001929927 11 6 -0.005406541 -0.002709875 -0.000393253 12 6 -0.002878240 -0.000963904 -0.000219363 13 6 -0.002331994 0.000652339 -0.000959397 14 6 -0.000053635 0.000511714 0.000084348 15 6 0.000262469 0.000206239 -0.000148184 16 6 -0.001930798 0.000501327 0.000358277 17 6 -0.000219636 0.000022979 -0.000188044 18 6 -0.000443021 0.000318035 -0.000122111 19 6 -0.001830802 0.001049397 -0.001715071 20 6 -0.000468451 0.000058407 -0.000356956 21 6 -0.000862166 0.000566590 0.000982448 22 6 -0.000201181 -0.000074459 0.001585400 23 6 -0.000197742 0.000104693 -0.000092338 24 6 0.001712742 -0.000603884 -0.000847530 25 6 0.000599785 -0.000102664 -0.000340659 26 6 -0.000160760 0.000242500 0.000540476 27 6 0.000623190 0.000197935 -0.000383348 28 6 -0.003560020 0.000996357 0.002078348 29 6 0.000513092 -0.000118694 -0.000367743 30 6 -0.000182413 0.000039485 0.000015830 31 6 -0.001269110 0.000409484 0.000599405 32 1 0.000401131 0.000023832 0.000278022 33 1 -0.000335806 -0.000072390 0.000393754 34 1 -0.001708023 -0.001632867 0.000668266 35 1 0.000384159 -0.000387409 0.000183607 36 1 -0.000426611 0.000183067 0.000109970 37 1 0.000215192 -0.000363938 0.000166671 38 1 -0.000586647 0.000246862 -0.000134621 39 1 -0.000127470 0.000029567 -0.000499087 40 1 0.000386928 -0.000315471 0.000061899 41 1 -0.000012709 -0.000256638 -0.000466943 42 1 -0.000385422 0.000168689 -0.000082698 43 1 0.000221525 -0.000004723 -0.000223995 44 1 0.000524451 -0.000226932 0.000533022 45 1 -0.000498309 0.000215107 -0.000384517 46 1 -0.000027883 -0.000440362 0.000065645 47 1 0.000195985 0.000374327 0.000027508 48 1 -0.000260009 -0.000047681 -0.000063035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406541 RMS 0.001121634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004762682 RMS 0.000725525 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=-8.14422003D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05426874 RMS(Int)= 0.00060339 Iteration 2 RMS(Cart)= 0.00103139 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00054 0.00000 -0.00174 -0.00174 3.28306 R2 3.24011 -0.00089 0.00000 -0.00276 -0.00276 3.23735 R3 2.56050 -0.00182 0.00000 -0.00336 -0.00336 2.55714 R4 2.52903 0.00350 0.00000 0.00607 0.00607 2.53509 R5 2.64236 0.00255 0.00000 0.00555 0.00555 2.64790 R6 1.83970 0.00146 0.00000 0.00276 0.00276 1.84246 R7 2.54718 0.00181 0.00000 0.00293 0.00293 2.55011 R8 2.54703 -0.00292 0.00000 -0.00547 -0.00547 2.54156 R9 2.72223 0.00243 0.00000 0.00613 0.00613 2.72836 R10 2.49499 0.00034 0.00000 0.00060 0.00060 2.49559 R11 2.56417 0.00025 0.00000 0.00081 0.00081 2.56498 R12 2.48921 0.00476 0.00000 0.00774 0.00774 2.49695 R13 2.46143 0.00089 0.00000 0.00141 0.00141 2.46284 R14 2.60218 0.00046 0.00000 0.00103 0.00103 2.60321 R15 2.19536 0.00169 0.00000 0.00133 0.00133 2.19669 R16 2.04345 0.00049 0.00000 0.00136 0.00136 2.04481 R17 2.04361 -0.00014 0.00000 -0.00038 -0.00038 2.04322 R18 2.93458 -0.00011 0.00000 -0.00039 -0.00039 2.93420 R19 2.06391 -0.00067 0.00000 -0.00195 -0.00195 2.06197 R20 2.06349 -0.00035 0.00000 -0.00101 -0.00101 2.06248 R21 2.95692 -0.00094 0.00000 -0.00354 -0.00354 2.95338 R22 2.87879 0.00070 0.00000 0.00232 0.00232 2.88112 R23 2.89643 -0.00001 0.00000 -0.00002 -0.00002 2.89641 R24 2.83987 -0.00020 0.00000 -0.00062 -0.00062 2.83925 R25 2.06796 -0.00056 0.00000 -0.00164 -0.00164 2.06632 R26 2.06381 0.00023 0.00000 0.00065 0.00065 2.06446 R27 2.06605 -0.00036 0.00000 -0.00106 -0.00106 2.06500 R28 2.06512 0.00005 0.00000 0.00014 0.00014 2.06525 R29 2.59065 0.00028 0.00000 0.00053 0.00053 2.59117 R30 2.04152 0.00027 0.00000 0.00076 0.00076 2.04228 R31 2.77591 -0.00020 0.00000 -0.00056 -0.00056 2.77535 R32 2.70208 -0.00103 0.00000 -0.00251 -0.00251 2.69957 R33 2.64787 0.00116 0.00000 0.00254 0.00254 2.65040 R34 2.64667 0.00139 0.00000 0.00303 0.00303 2.64970 R35 2.61635 -0.00018 0.00000 -0.00036 -0.00036 2.61599 R36 2.05133 -0.00026 0.00000 -0.00073 -0.00073 2.05060 R37 2.64769 0.00116 0.00000 0.00257 0.00257 2.65026 R38 2.04998 -0.00004 0.00000 -0.00012 -0.00012 2.04986 R39 2.64581 0.00097 0.00000 0.00213 0.00213 2.64794 R40 2.61839 -0.00032 0.00000 -0.00066 -0.00066 2.61773 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 0.00154 0.00154 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 1.56377 A2 1.86598 -0.00156 0.00000 -0.00967 -0.00967 1.85631 A3 1.91385 -0.00054 0.00000 -0.00300 -0.00300 1.91085 A4 2.10033 0.00178 0.00000 0.00755 0.00756 2.10788 A5 2.26789 -0.00124 0.00000 -0.00452 -0.00452 2.26337 A6 1.78418 0.00239 0.00000 0.00893 0.00894 1.79311 A7 1.78338 0.00099 0.00000 0.00578 0.00578 1.78916 A8 1.96180 -0.00109 0.00000 -0.00382 -0.00382 1.95799 A9 2.01442 -0.00246 0.00000 -0.01018 -0.01018 2.00424 A10 2.11997 0.00121 0.00000 0.00497 0.00497 2.12494 A11 2.14877 0.00125 0.00000 0.00522 0.00522 2.15398 A12 1.92892 -0.00036 0.00000 -0.00151 -0.00152 1.92740 A13 2.14588 -0.00022 0.00000 -0.00173 -0.00173 2.14414 A14 2.20838 0.00058 0.00000 0.00322 0.00322 2.21160 A15 1.96580 -0.00096 0.00000 -0.00393 -0.00393 1.96187 A16 1.90864 -0.00015 0.00000 -0.00388 -0.00388 1.90476 A17 1.85130 0.00078 0.00000 0.00716 0.00717 1.85847 A18 1.92474 0.00067 0.00000 0.00278 0.00277 1.92751 A19 1.91332 0.00004 0.00000 0.00116 0.00117 1.91449 A20 1.89768 -0.00038 0.00000 -0.00323 -0.00322 1.89446 A21 1.92254 0.00008 0.00000 -0.00316 -0.00321 1.91933 A22 1.92547 -0.00075 0.00000 -0.00817 -0.00822 1.91726 A23 1.86721 0.00052 0.00000 0.00781 0.00783 1.87504 A24 1.91168 -0.00022 0.00000 -0.00438 -0.00442 1.90726 A25 1.91134 -0.00030 0.00000 0.00105 0.00106 1.91240 A26 1.92521 0.00069 0.00000 0.00718 0.00719 1.93240 A27 1.94209 0.00054 0.00000 0.00122 0.00120 1.94328 A28 1.92901 -0.00149 0.00000 -0.01165 -0.01164 1.91737 A29 1.88492 0.00046 0.00000 0.00562 0.00562 1.89055 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 0.00343 0.00344 1.89280 A33 1.91877 0.00046 0.00000 0.00378 0.00377 1.92254 A34 1.93068 -0.00046 0.00000 -0.00415 -0.00415 1.92652 A35 1.92973 0.00011 0.00000 0.00106 0.00105 1.93078 A36 1.89881 -0.00008 0.00000 -0.00125 -0.00125 1.89756 A37 1.89355 -0.00002 0.00000 0.00235 0.00234 1.89589 A38 1.89149 -0.00001 0.00000 -0.00177 -0.00177 1.88972 A39 1.98183 0.00041 0.00000 0.00183 0.00182 1.98365 A40 2.13496 0.00112 0.00000 0.00449 0.00447 2.13943 A41 2.16616 -0.00153 0.00000 -0.00607 -0.00610 2.16006 A42 1.92789 -0.00018 0.00000 -0.00105 -0.00105 1.92683 A43 2.11019 -0.00029 0.00000 -0.00179 -0.00180 2.10840 A44 2.24474 0.00047 0.00000 0.00297 0.00296 2.24770 A45 1.99012 0.00055 0.00000 0.00234 0.00234 1.99247 A46 2.08774 -0.00022 0.00000 -0.00092 -0.00092 2.08682 A47 2.20519 -0.00033 0.00000 -0.00138 -0.00138 2.20380 A48 2.11724 -0.00043 0.00000 -0.00175 -0.00176 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 0.00270 0.00270 2.09861 A53 2.07777 -0.00016 0.00000 -0.00132 -0.00132 2.07645 A54 2.09247 -0.00058 0.00000 -0.00244 -0.00244 2.09003 A55 2.10264 -0.00037 0.00000 -0.00289 -0.00289 2.09975 A56 2.08802 0.00095 0.00000 0.00534 0.00534 2.09336 A57 2.09510 -0.00043 0.00000 -0.00181 -0.00181 2.09329 A58 2.09872 -0.00082 0.00000 -0.00334 -0.00334 2.09538 A59 2.08936 0.00125 0.00000 0.00515 0.00515 2.09451 A60 2.09363 -0.00089 0.00000 -0.00389 -0.00389 2.08974 A61 2.08825 0.00096 0.00000 0.00516 0.00516 2.09341 A62 2.10131 -0.00007 0.00000 -0.00128 -0.00128 2.10003 A63 2.10793 0.00003 0.00000 0.00026 0.00026 2.10818 A64 2.07903 0.00049 0.00000 0.00300 0.00300 2.08202 A65 2.09621 -0.00052 0.00000 -0.00326 -0.00326 2.09295 A66 2.09791 0.00085 0.00000 0.00333 0.00333 2.10124 A67 2.14081 -0.00025 0.00000 -0.00104 -0.00104 2.13977 A68 2.04427 -0.00060 0.00000 -0.00224 -0.00224 2.04203 A69 2.09514 0.00003 0.00000 0.00021 0.00020 2.09535 A70 2.08364 0.00038 0.00000 0.00236 0.00235 2.08599 A71 2.10437 -0.00041 0.00000 -0.00251 -0.00252 2.10185 A72 2.07350 -0.00060 0.00000 -0.00234 -0.00234 2.07115 A73 2.07598 0.00013 0.00000 0.00055 0.00055 2.07653 A74 2.13371 0.00046 0.00000 0.00179 0.00179 2.13550 A75 2.06508 -0.00034 0.00000 -0.00165 -0.00165 2.06343 A76 2.09559 0.00060 0.00000 0.00348 0.00348 2.09907 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 0.00177 0.00177 2.08070 A81 2.08466 -0.00046 0.00000 -0.00188 -0.00188 2.08278 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 0.00665 0.00665 3.14631 A85 3.14459 -0.00014 0.00000 -0.00804 -0.00804 3.13655 D1 -0.00070 -0.00003 0.00000 -0.00294 -0.00295 -0.00365 D2 3.11845 0.00011 0.00000 0.00891 0.00895 3.12740 D3 0.00740 0.00002 0.00000 0.00189 0.00189 0.00930 D4 -3.10735 -0.00008 0.00000 -0.00262 -0.00261 -3.10996 D5 1.18138 0.00082 0.00000 0.05277 0.05278 1.23416 D6 -0.93122 0.00153 0.00000 0.06563 0.06561 -0.86561 D7 -3.02568 0.00080 0.00000 0.05688 0.05689 -2.96879 D8 0.00521 -0.00001 0.00000 -0.00096 -0.00097 0.00424 D9 3.10102 -0.00005 0.00000 -0.00042 -0.00043 3.10060 D10 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-0.00165 -0.00164 0.01066 D29 3.13711 0.00003 0.00000 0.00113 0.00114 3.13825 D30 0.87250 0.00092 0.00000 0.06253 0.06253 0.93503 D31 2.99333 -0.00010 0.00000 0.04751 0.04751 3.04084 D32 -1.17646 0.00042 0.00000 0.05426 0.05426 -1.12220 D33 3.01004 0.00055 0.00000 0.05678 0.05678 3.06682 D34 -1.15232 -0.00048 0.00000 0.04176 0.04176 -1.11056 D35 0.96108 0.00005 0.00000 0.04851 0.04851 1.00958 D36 -1.18431 0.00052 0.00000 0.05526 0.05526 -1.12905 D37 0.93652 -0.00050 0.00000 0.04024 0.04024 0.97676 D38 3.04991 0.00002 0.00000 0.04699 0.04699 3.09691 D39 -1.03206 -0.00046 0.00000 -0.02162 -0.02160 -1.05366 D40 1.09632 -0.00034 0.00000 -0.02749 -0.02745 1.06886 D41 -3.12307 -0.00051 0.00000 -0.02661 -0.02660 3.13351 D42 3.13207 0.00007 0.00000 -0.00959 -0.00961 3.12246 D43 -1.02274 0.00019 0.00000 -0.01546 -0.01546 -1.03820 D44 1.04105 0.00002 0.00000 -0.01458 -0.01461 1.02644 D45 1.02708 0.00015 0.00000 -0.01261 -0.01262 1.01446 D46 -3.12773 0.00026 0.00000 -0.01848 -0.01848 3.13698 D47 -1.06393 0.00010 0.00000 -0.01761 -0.01762 -1.08155 D48 -0.02767 0.00001 0.00000 0.02470 0.02472 -0.00295 D49 3.13598 -0.00003 0.00000 0.02161 0.02163 -3.12558 D50 2.05570 0.00024 0.00000 0.02601 0.02601 2.08171 D51 -1.06384 0.00019 0.00000 0.02293 0.02292 -1.04091 D52 -2.12230 0.00021 0.00000 0.02578 0.02577 -2.09653 D53 1.04135 0.00017 0.00000 0.02269 0.02268 1.06402 D54 0.99845 -0.00040 0.00000 0.00092 0.00092 0.99937 D55 3.09590 -0.00050 0.00000 -0.00085 -0.00086 3.09504 D56 -1.09186 -0.00075 0.00000 -0.00508 -0.00509 -1.09695 D57 -1.13980 0.00071 0.00000 0.01410 0.01411 -1.12569 D58 0.95765 0.00060 0.00000 0.01233 0.01233 0.96998 D59 3.05308 0.00036 0.00000 0.00810 0.00810 3.06118 D60 3.07725 0.00021 0.00000 0.00898 0.00898 3.08623 D61 -1.10848 0.00011 0.00000 0.00721 0.00721 -1.10128 D62 0.98694 -0.00013 0.00000 0.00298 0.00297 0.98992 D63 2.35729 0.00008 0.00000 0.02549 0.02549 2.38278 D64 -0.80915 0.00027 0.00000 0.03873 0.03872 -0.77043 D65 -1.77988 0.00018 0.00000 0.01999 0.02000 -1.75988 D66 1.33686 0.00037 0.00000 0.03323 0.03323 1.37010 D67 0.29621 0.00018 0.00000 0.02331 0.02331 0.31953 D68 -2.87023 0.00036 0.00000 0.03655 0.03654 -2.83369 D69 -0.01258 -0.00002 0.00000 -0.00061 -0.00061 -0.01319 D70 -3.13605 -0.00007 0.00000 -0.00362 -0.00362 -3.13967 D71 3.09954 0.00008 0.00000 0.00424 0.00425 3.10379 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 0.00328 0.00328 -0.27849 D75 -0.29723 0.00006 0.00000 0.00437 0.00437 -0.29286 D76 2.84078 0.00010 0.00000 0.00647 0.00647 2.84725 D77 3.12547 0.00006 0.00000 0.00292 0.00291 3.12838 D78 -0.03851 0.00014 0.00000 0.00648 0.00649 -0.03202 D79 -0.01258 0.00002 0.00000 0.00084 0.00084 -0.01174 D80 3.10664 0.00010 0.00000 0.00441 0.00441 3.11105 D81 -3.12851 -0.00007 0.00000 -0.00322 -0.00322 -3.13173 D82 0.00633 -0.00010 0.00000 -0.00462 -0.00462 0.00170 D83 0.00959 -0.00003 0.00000 -0.00118 -0.00118 0.00841 D84 -3.13876 -0.00006 0.00000 -0.00258 -0.00258 -3.14134 D85 0.00632 0.00001 0.00000 0.00049 0.00048 0.00680 D86 3.13751 0.00004 0.00000 0.00152 0.00151 3.13903 D87 -3.11312 -0.00008 0.00000 -0.00310 -0.00310 -3.11622 D88 0.01807 -0.00005 0.00000 -0.00207 -0.00207 0.01601 D89 3.14154 -0.00003 0.00000 -0.00136 -0.00136 3.14019 D90 0.00307 -0.00003 0.00000 -0.00149 -0.00149 0.00159 D91 0.01026 -0.00005 0.00000 -0.00233 -0.00233 0.00793 D92 -3.12821 -0.00005 0.00000 -0.00246 -0.00246 -3.13067 D93 3.13871 0.00002 0.00000 0.00102 0.00102 3.13972 D94 -0.00064 0.00006 0.00000 0.00272 0.00272 0.00209 D95 -0.00602 0.00002 0.00000 0.00115 0.00115 -0.00487 D96 3.13783 0.00006 0.00000 0.00286 0.00286 3.14068 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00021 D98 -3.13516 0.00003 0.00000 0.00158 0.00157 -3.13359 D99 3.13893 -0.00003 0.00000 -0.00152 -0.00152 3.13741 D100 0.00416 -0.00000 0.00000 -0.00013 -0.00013 0.00403 D101 -3.12235 -0.00004 0.00000 -0.00267 -0.00268 -3.12503 D102 0.01142 0.00012 0.00000 0.00470 0.00471 0.01613 D103 -0.00162 -0.00000 0.00000 0.00026 0.00026 -0.00137 D104 3.13215 0.00017 0.00000 0.00763 0.00764 3.13979 D105 -0.01664 0.00010 0.00000 0.00454 0.00454 -0.01210 D106 3.12095 0.00006 0.00000 0.00264 0.00264 3.12359 D107 -3.13681 0.00004 0.00000 0.00148 0.00148 -3.13533 D108 0.00078 -0.00000 0.00000 -0.00042 -0.00042 0.00036 D109 -3.14034 -0.00002 0.00000 -0.00102 -0.00102 -3.14136 D110 0.00138 0.00000 0.00000 -0.00000 -0.00001 0.00137 D111 0.00917 -0.00020 0.00000 -0.00850 -0.00849 0.00068 D112 -3.13230 -0.00017 0.00000 -0.00749 -0.00748 -3.13978 D113 3.14153 0.00003 0.00000 0.00091 0.00091 -3.14074 D114 -0.00173 0.00004 0.00000 0.00178 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 3.14051 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 -0.00155 -0.00155 3.13649 D122 0.00038 0.00000 0.00000 0.00032 0.00032 0.00070 D123 -0.00471 -0.00002 0.00000 -0.00099 -0.00099 -0.00570 D124 3.14081 0.00002 0.00000 0.00089 0.00089 -3.14149 Item Value Threshold Converged? Maximum Force 0.004763 0.000002 NO RMS Force 0.000726 0.000001 NO Maximum Displacement 0.217325 0.000006 NO RMS Displacement 0.054285 0.000004 NO Predicted change in Energy=-4.274167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987046 7.926919 6.675076 2 9 0 -1.974826 10.862227 2.817750 3 9 0 2.379216 9.353719 -0.032489 4 8 0 1.044909 8.389323 4.475716 5 7 0 1.101179 11.161717 5.111083 6 7 0 2.093614 10.886001 5.982921 7 7 0 2.720652 12.535334 4.576301 8 7 0 -0.497594 7.382325 6.475691 9 7 0 3.810066 4.305268 11.961656 10 6 0 3.039988 11.734566 5.624698 11 6 0 1.494008 12.143537 4.280078 12 6 0 -0.127903 10.404349 5.127287 13 6 0 -0.077698 9.174354 4.180980 14 6 0 -1.379362 8.328972 4.364116 15 6 0 -1.391481 7.114012 3.429808 16 6 0 -1.493130 7.869560 5.790092 17 6 0 -2.194749 7.246373 8.032994 18 6 0 -0.870039 7.028624 7.753911 19 6 0 3.012521 4.767577 11.253521 20 6 0 0.127673 6.456633 8.667331 21 6 0 -0.105892 6.389088 10.048629 22 6 0 0.834220 5.833938 10.899718 23 6 0 2.038849 5.339718 10.378660 24 6 0 2.288126 5.410591 9.001604 25 6 0 1.338362 5.964706 8.159103 26 6 0 0.060743 9.645676 2.737665 27 6 0 1.171703 9.276824 1.978016 28 6 0 1.300190 9.725526 0.672580 29 6 0 0.355517 10.543779 0.073055 30 6 0 -0.756160 10.920455 0.818425 31 6 0 -0.882622 10.469788 2.121926 32 1 0 3.989469 11.780045 6.141695 33 1 0 0.861198 12.537075 3.496668 34 1 0 0.866908 7.967893 5.336713 35 1 0 -2.238085 8.966435 4.136376 36 1 0 -2.740342 7.027644 8.939888 37 1 0 -1.023249 6.789206 10.468004 38 1 0 0.646669 5.787765 11.967124 39 1 0 3.220725 5.028719 8.599727 40 1 0 1.524996 6.014282 7.092164 41 1 0 1.929779 8.639705 2.416001 42 1 0 0.490614 10.875798 -0.950242 43 1 0 -1.527334 11.559068 0.402017 44 1 0 -0.956081 11.060709 4.855418 45 1 0 -0.272640 10.070944 6.156402 46 1 0 -0.508781 6.494906 3.605965 47 1 0 -2.284661 6.508994 3.603828 48 1 0 -1.391580 7.432345 2.384311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.951726 0.000000 3 F 8.707695 5.418223 0.000000 4 O 4.616022 4.240626 4.799411 0.000000 5 N 5.442755 3.848491 5.599872 2.844824 0.000000 6 N 5.920165 5.154715 6.214066 3.099169 1.349462 7 N 7.630214 5.285764 5.610721 4.472990 2.189864 8 N 2.556112 5.260463 7.383687 2.719055 4.324585 9 N 9.341575 12.651866 13.091742 8.964647 10.063763 10 C 7.206012 5.812770 6.173234 4.060930 2.085890 11 C 6.602706 3.976553 5.211996 3.786038 1.344936 12 C 4.087543 2.992447 5.832045 2.420818 1.443784 13 C 4.030002 2.882084 4.880770 1.401210 2.490875 14 C 2.843735 3.027079 5.874279 2.427589 3.838683 15 C 3.706536 3.842399 5.587660 2.942166 5.042218 16 C 1.737318 4.245339 7.148443 2.905061 4.246151 17 C 1.713131 6.349925 9.508632 4.945295 5.893270 18 C 2.540185 6.346870 8.751671 4.033000 5.287032 19 C 8.181589 11.540391 12.198680 7.932665 9.070160 20 C 3.978982 7.618882 9.441897 4.705980 5.977661 21 C 4.695406 8.705602 10.797858 6.031803 6.972401 22 C 6.068793 9.924346 11.588314 6.916805 7.871772 23 C 6.757941 10.187005 11.163336 6.718092 7.907103 24 C 6.290634 9.280795 9.857555 5.558965 7.044179 25 C 4.976120 7.968249 8.925860 4.419528 6.029562 26 C 5.267480 2.372753 3.624128 2.359624 3.002332 27 C 6.417149 3.622058 2.346515 2.653722 3.657035 28 C 7.592453 4.076711 1.341514 4.039115 4.669320 29 C 7.849036 3.614590 2.350050 4.949784 5.130261 30 C 6.945393 2.342187 3.606840 4.798568 4.683463 31 C 5.623696 1.353178 4.065304 3.685652 3.653668 32 H 7.987667 6.889399 6.826457 4.789876 3.128371 33 H 6.794468 3.362898 4.989296 4.265692 2.134370 34 H 4.079934 4.774704 5.747688 0.974989 3.210343 35 H 2.843683 2.324243 6.232888 3.350561 4.113393 36 H 2.449271 7.264339 10.588864 6.009253 6.819648 37 H 4.420089 8.719025 11.331983 6.537978 7.233855 38 H 6.766508 10.785799 12.637581 7.940270 8.723029 39 H 7.116198 9.718788 9.691693 5.747635 7.367278 40 H 4.918400 7.349962 7.914683 3.566105 5.531762 41 H 6.543925 4.510760 2.589771 2.255685 3.782934 42 H 8.884564 4.502926 2.593417 5.994232 6.098705 43 H 7.394223 2.553742 4.507049 5.767039 5.407612 44 H 4.154108 2.286772 6.158705 3.359231 2.075546 45 H 3.497694 3.830166 6.771198 2.718177 2.042024 46 H 4.196654 4.673764 5.454511 2.599853 5.161054 47 H 3.454913 4.434474 6.562546 3.921972 5.948408 48 H 4.604430 3.506014 4.873552 3.350561 5.249510 6 7 8 9 10 6 N 0.000000 7 N 2.256559 0.000000 8 N 4.385536 6.365398 0.000000 9 N 9.055249 11.111448 7.623649 0.000000 10 C 1.320610 1.357329 5.672802 9.795128 0.000000 11 C 2.200136 1.321328 5.608595 11.216471 2.089334 12 C 2.428835 3.599854 3.329789 9.970707 3.471661 13 C 3.300201 4.391268 2.941662 9.968030 4.284738 14 C 4.606570 5.877807 2.476369 10.042060 5.719947 15 C 5.735170 6.900349 3.185660 10.379671 6.767938 16 C 4.690505 6.403022 1.303279 8.883483 5.959429 17 C 5.986631 8.005186 2.307382 7.755146 7.303851 18 C 5.176775 7.301652 1.377558 6.857490 6.478252 19 C 8.127652 10.247365 6.479619 1.162439 8.956748 20 C 5.539881 7.772430 2.459908 5.388967 6.752464 21 C 6.449034 8.701268 3.729053 4.830808 7.618521 22 C 7.161306 9.404942 4.872704 3.510015 8.216366 23 C 7.077201 9.268717 5.083203 2.590979 8.030973 24 C 6.255430 8.398354 4.245964 3.507128 7.208429 25 C 5.433721 7.610542 2.866052 4.829334 6.527636 26 C 4.025253 4.336568 4.405376 11.298645 4.644817 27 C 4.413461 4.446146 5.157980 11.460820 4.777999 28 C 5.493264 5.015154 6.511429 12.771919 5.620196 29 C 6.169653 5.462543 7.191407 13.863324 6.280533 30 C 5.898680 5.368211 6.677566 13.739823 6.178493 31 C 4.892698 4.824315 5.351256 12.523694 5.408876 32 H 2.102092 2.151933 6.291679 9.475042 1.082066 33 H 3.228986 2.150158 6.106745 12.170230 3.149549 34 H 3.230750 4.987595 1.871370 8.121999 4.358100 35 H 5.085084 6.125328 3.318299 10.933509 6.142940 36 H 6.855487 8.899326 3.350818 7.710400 8.158298 37 H 6.827483 9.041402 4.070217 5.635768 8.026462 38 H 7.993519 10.220340 5.831620 3.493552 9.017693 39 H 6.513510 8.531547 4.886398 3.489021 7.338382 40 H 5.028657 7.091070 2.518422 5.643955 6.096745 41 H 4.218484 4.524191 4.894306 10.650932 4.594177 42 H 7.116071 6.186260 8.265917 14.862965 7.103987 43 H 6.686612 6.035158 7.442786 14.653693 6.940290 44 H 3.256137 3.971246 4.045492 10.901870 4.124857 45 H 2.508699 4.186853 2.716840 9.143986 3.744844 46 H 5.630639 6.917916 3.003825 9.657356 6.642521 47 H 6.632312 7.894025 3.493410 10.576171 7.729321 48 H 6.084761 6.910555 4.188210 11.338486 6.974813 11 12 13 14 15 11 C 0.000000 12 C 2.524506 0.000000 13 C 3.360972 1.552709 0.000000 14 C 4.776424 2.540820 1.562862 0.000000 15 C 5.860472 3.912082 2.556422 1.532713 0.000000 16 C 5.428629 2.954372 2.509018 1.502467 2.480347 17 C 7.188430 4.763172 4.799690 3.911207 4.674621 18 C 6.619560 4.341134 4.242381 3.666200 4.356267 19 C 10.263507 8.897539 8.887630 8.912691 9.279627 20 C 7.311343 5.308644 5.249336 4.928942 5.492870 21 C 8.303586 6.351568 6.495214 6.139916 6.781375 22 C 9.168751 7.425315 7.558533 7.337522 7.898854 23 C 9.153224 7.610665 7.589166 7.536216 7.949958 24 C 8.261719 6.766473 6.557549 6.593460 6.891013 25 C 7.297193 5.572457 5.304011 5.232371 5.580249 26 C 3.266894 2.514252 1.524621 2.540267 2.999557 27 C 3.690720 3.588620 2.534670 3.619369 3.654499 28 C 4.347227 4.727014 3.809362 4.770514 4.654826 29 C 4.642675 5.079212 4.351787 5.131119 5.107161 30 C 4.306069 4.384902 3.849151 4.435775 4.659611 31 C 3.620418 3.099367 2.562373 3.139627 3.637406 32 H 3.134497 4.458062 5.213049 6.625257 7.621077 33 H 1.081227 2.861076 3.557767 4.845689 5.872703 34 H 4.352670 2.640043 1.919257 2.474279 3.076642 35 H 4.903381 2.739045 2.170827 1.093448 2.155794 36 H 8.112701 5.723889 5.860481 4.948071 5.673435 37 H 8.561301 6.511080 6.790410 6.305168 7.055302 38 H 10.010220 8.288316 8.521604 8.268510 8.876866 39 H 8.500680 7.222780 6.898638 7.070564 7.235258 40 H 6.743630 5.085814 4.585812 4.608181 4.809168 41 H 3.992683 3.833940 2.725980 3.852548 3.792930 42 H 5.474506 6.127086 5.435746 6.182680 6.072739 43 H 4.950704 5.061616 4.697751 5.114063 5.380009 44 H 2.739794 1.091146 2.187409 2.807655 4.218810 45 H 3.307156 1.091415 2.178112 2.733420 4.174873 46 H 6.030972 4.212272 2.774151 2.167142 1.092467 47 H 6.817898 4.705988 3.508266 2.170236 1.092749 48 H 5.840880 4.237169 2.826464 2.173412 1.092886 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.225310 1.371189 0.000000 19 C 7.731251 6.605443 5.695074 0.000000 20 C 3.591917 2.533716 1.468652 4.226539 0.000000 21 C 4.717136 3.026722 2.501731 3.715583 1.402533 22 C 5.972319 4.403150 3.771986 2.450979 2.422914 23 C 6.319014 5.202003 4.266537 1.428553 2.797989 24 C 5.536988 4.940088 3.761486 2.451396 2.423531 25 C 4.154278 3.760511 2.484579 3.716362 1.402161 26 C 3.858292 6.235736 5.733938 10.248348 6.733158 27 C 4.859387 7.219313 6.525647 10.476493 7.334194 28 C 6.118510 8.516836 7.882158 11.809726 8.716450 29 C 6.576735 8.985398 8.535447 12.861842 9.519362 30 C 5.879504 8.223043 7.953634 12.686690 9.072607 31 C 4.537548 6.859505 6.600077 11.448727 7.743929 32 H 6.743471 7.897832 6.984988 8.732691 7.044929 33 H 5.708621 7.609770 7.173865 11.187584 8.015335 34 H 2.405203 4.142978 3.121227 7.060757 3.731406 35 H 2.119639 4.259592 4.325878 9.790456 5.694337 36 H 3.490784 1.080727 2.214628 6.599715 2.936980 37 H 4.823983 2.740563 2.728936 4.581643 2.162787 38 H 6.860637 5.067403 4.646643 2.673437 3.406666 39 H 6.179390 5.879331 4.631347 2.674727 3.407416 40 H 3.774457 4.029852 2.683838 4.591720 2.151589 41 H 4.867640 7.106597 6.239219 9.709143 6.862399 42 H 7.642304 10.053976 9.613241 13.878120 10.590489 43 H 6.530313 8.790710 8.660676 13.582701 9.853390 44 H 3.368304 5.116683 4.966526 9.812697 6.074761 45 H 2.543594 3.897987 3.487783 8.055966 4.419078 46 H 2.762069 4.796433 4.197715 8.594669 5.101368 47 H 2.693958 4.491027 4.415242 9.466280 5.609024 48 H 3.435230 5.708527 5.409954 10.254754 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.384325 0.000000 23 C 2.410397 1.402457 0.000000 24 C 2.790168 2.428148 1.401230 0.000000 25 C 2.415839 2.789665 2.409922 1.385245 0.000000 26 C 8.005206 9.041389 8.991050 7.882519 6.676364 27 C 8.666375 9.568915 9.317916 8.094748 7.014538 28 C 10.050830 10.952440 10.676559 9.432249 8.378141 29 C 10.816027 11.816446 11.667105 10.478720 9.344414 30 C 10.303049 11.403265 11.417303 10.324278 9.101211 31 C 8.949192 10.074139 10.150185 9.109285 7.853409 32 H 7.816555 8.243213 7.952019 7.186347 6.701975 33 H 9.036659 9.986888 10.027493 9.117413 8.072300 34 H 5.063706 5.958343 5.805340 4.689465 3.492981 35 H 6.792916 8.061910 8.391147 7.536648 6.163090 36 H 2.928718 4.247748 5.268760 5.282439 4.286641 37 H 1.085133 2.132863 3.389017 3.875062 3.404119 38 H 2.146756 1.084740 2.159196 3.410418 3.874373 39 H 3.875087 3.410828 2.158276 1.084930 2.147909 40 H 3.397198 3.873908 3.394133 2.143075 1.084273 41 H 8.213784 9.002557 8.620078 7.343416 6.363067 42 H 11.893761 12.882545 12.703906 11.495163 10.383529 43 H 11.036590 12.188346 12.285413 11.238968 9.984061 44 H 7.036783 8.188888 8.497385 7.722666 6.492153 45 H 5.360345 6.455726 6.749440 6.030886 4.844309 46 H 6.456116 7.445761 7.327637 6.173438 4.942075 47 H 6.804180 7.963236 8.121471 7.159110 5.845774 48 H 7.841119 8.945460 8.947432 7.836855 6.553989 26 27 28 29 30 26 C 0.000000 27 C 1.395474 0.000000 28 C 2.409809 1.386364 0.000000 29 C 2.827300 2.429035 1.386137 0.000000 30 C 2.444561 2.786186 2.382793 1.390427 0.000000 31 C 1.395791 2.379941 2.723820 2.395065 1.384995 32 H 5.619416 5.616239 6.431522 7.180692 7.183112 33 H 3.094673 3.609979 4.009113 3.993753 3.521689 34 H 3.196859 3.617602 5.003113 5.882415 5.636214 35 H 2.775315 4.047408 5.009340 5.072018 4.125906 36 H 7.291621 8.296418 9.589204 10.028373 9.222208 37 H 8.312195 9.115149 10.486690 11.137898 10.500140 38 H 10.020464 10.593935 11.979139 12.813013 12.353377 39 H 8.103428 8.129695 9.412126 10.551277 10.539300 40 H 5.855998 6.076471 7.418553 8.435159 8.284565 41 H 2.146798 1.082789 2.148233 3.404878 3.868894 42 H 3.911349 3.405187 2.147578 1.084262 2.164399 43 H 3.411497 3.870040 3.380825 2.164292 1.084403 44 H 2.742467 3.998644 4.936558 4.985830 4.044373 45 H 3.461179 4.491733 5.715366 6.133944 5.426736 46 H 3.317477 3.635012 4.723773 5.442595 5.236131 47 H 4.011226 4.717054 5.638213 5.976319 5.436523 48 H 2.670756 3.183959 3.928655 4.251503 3.875910 31 32 33 34 35 31 C 0.000000 32 H 6.450781 0.000000 33 H 3.033891 4.165974 0.000000 34 H 4.433417 4.993083 4.925771 0.000000 35 H 2.855759 7.121807 4.771190 3.475468 0.000000 36 H 7.860285 8.700894 8.541286 5.184514 5.204315 37 H 9.122690 8.291728 9.229770 5.593938 6.804827 38 H 11.008541 9.000964 10.832720 6.983109 8.930082 39 H 9.402372 7.225876 9.379978 4.982616 8.076244 40 H 7.095873 6.342006 7.477636 2.707634 5.622514 41 H 3.368276 5.290071 4.183204 3.179872 4.520789 42 H 3.389519 7.959599 4.761531 6.937097 6.079897 43 H 2.135479 7.964160 4.029696 6.555925 4.601342 44 H 2.797599 5.160467 2.707095 3.622216 2.558620 45 H 4.099775 4.592038 3.800208 2.528494 3.027114 46 H 4.259321 7.388969 6.196498 2.656633 3.062725 47 H 4.455293 8.578429 6.800417 3.881194 2.514914 48 H 3.090945 7.872491 5.689518 3.755564 2.477848 36 37 38 39 40 36 H 0.000000 37 H 2.310931 0.000000 38 H 4.708854 2.457411 0.000000 39 H 6.296486 4.959948 4.305958 0.000000 40 H 4.757530 4.300040 4.958629 2.473779 0.000000 41 H 8.183512 8.773794 10.050069 7.276279 5.378029 42 H 11.093333 12.221635 13.884192 11.525786 9.454342 43 H 9.741685 11.150326 13.106713 11.506171 9.209747 44 H 6.010998 7.053465 8.997172 8.237140 6.051876 45 H 4.806144 5.470203 7.277035 6.602838 4.534715 46 H 5.806410 6.887587 8.470188 6.402857 4.064582 47 H 5.380537 6.984739 8.891433 7.580204 5.189095 48 H 6.705112 8.117597 9.934254 8.104454 5.716747 41 42 43 44 45 41 H 0.000000 42 H 4.289860 0.000000 43 H 4.952822 2.523406 0.000000 44 H 4.487784 5.986051 4.517462 0.000000 45 H 4.570525 7.192687 6.074679 1.771804 0.000000 46 H 3.458721 6.399221 6.078525 4.754762 4.398697 47 H 4.869535 6.892799 6.027303 4.904050 4.821965 48 H 3.534141 5.149686 4.580148 4.411468 4.737394 46 47 48 46 H 0.000000 47 H 1.775937 0.000000 48 H 1.774983 1.771268 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306972 0.0731728 0.0659894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8174426727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.044364 -0.016409 0.021324 Rot= 0.999999 0.000649 0.000476 -0.000850 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1357 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2513 507. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75118431 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 0.001029716 -0.000493171 -0.000523419 2 9 0.000054708 -0.000612114 -0.000218142 3 9 0.000857921 -0.000310966 -0.000464022 4 8 0.002812991 0.002580798 -0.003528510 5 7 0.002753663 0.000761168 0.001074152 6 7 -0.000437445 -0.001338377 0.001240109 7 7 0.000742151 0.001440119 -0.000631607 8 7 -0.001104522 -0.001125842 0.001322670 9 7 -0.000135868 -0.000200203 0.000201559 10 6 -0.002519435 -0.000134718 -0.001601442 11 6 -0.000040099 -0.000498882 0.000516796 12 6 -0.000358127 -0.000145122 -0.000453947 13 6 -0.000254981 0.000172431 0.000062497 14 6 0.000581543 -0.000010095 -0.000569938 15 6 -0.000257611 -0.000006255 -0.000112451 16 6 -0.002762905 0.001226530 0.000120619 17 6 0.000492331 0.000044774 -0.000218629 18 6 0.000192441 -0.000314140 0.000937211 19 6 0.000458063 0.000323274 -0.000315518 20 6 0.000189534 -0.000102505 -0.000022291 21 6 -0.000123136 0.000099652 -0.000294571 22 6 0.000432914 -0.000223390 0.000059432 23 6 -0.000585429 0.000018196 0.000131302 24 6 0.000354901 -0.000212209 0.000241995 25 6 -0.000470094 0.000290089 0.000112356 26 6 0.000008871 -0.000458087 0.000339136 27 6 -0.000095054 -0.000189968 0.000116116 28 6 -0.001287108 0.000467686 0.000888256 29 6 0.000490707 -0.000160025 -0.000325682 30 6 -0.000081204 -0.000020241 0.000111347 31 6 -0.000597419 0.000067212 0.000288890 32 1 -0.000227454 -0.000065918 -0.000095040 33 1 0.000324576 0.000274498 0.000059138 34 1 -0.000642863 -0.001494566 0.001952931 35 1 -0.000137812 0.000149764 -0.000148379 36 1 -0.000007882 0.000058030 -0.000115949 37 1 0.000023818 -0.000055269 -0.000021526 38 1 0.000001150 0.000001516 -0.000087042 39 1 -0.000104215 0.000027379 0.000037228 40 1 0.000088866 -0.000166444 0.000061605 41 1 0.000077438 -0.000080623 0.000037255 42 1 -0.000128799 0.000041503 0.000047779 43 1 0.000034158 0.000005144 -0.000052162 44 1 0.000383935 0.000320200 0.000001004 45 1 0.000184166 0.000093963 -0.000215138 46 1 -0.000070981 0.000002105 -0.000002682 47 1 -0.000098754 -0.000091678 -0.000015886 48 1 -0.000041365 0.000044778 0.000072590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528510 RMS 0.000764871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086424 RMS 0.000626751 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= -2.27D-04 DEPred=-4.27D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7189D-01 Trust test= 5.30D-01 RLast= 2.24D-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 0.06600 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 0.18740 0.21984 0.22103 Eigenvalues --- 0.22367 0.22856 0.23427 0.23525 0.23663 Eigenvalues --- 0.23820 0.24400 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 0.34049 0.34400 Eigenvalues --- 0.34487 0.34512 0.34555 0.34573 0.34991 Eigenvalues --- 0.35333 0.35419 0.35433 0.35454 0.35483 Eigenvalues --- 0.35506 0.35657 0.35817 0.35853 0.35936 Eigenvalues --- 0.36165 0.38885 0.41011 0.41708 0.42456 Eigenvalues --- 0.42960 0.43173 0.44907 0.45503 0.45795 Eigenvalues --- 0.46739 0.46759 0.47003 0.47083 0.47614 Eigenvalues --- 0.47801 0.48129 0.48234 0.49094 0.51911 Eigenvalues --- 0.52472 0.53941 0.54470 0.56795 0.59227 Eigenvalues --- 0.62094 0.64096 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.63792067D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96035 0.03965 Iteration 1 RMS(Cart)= 0.06465606 RMS(Int)= 0.00073652 Iteration 2 RMS(Cart)= 0.00129536 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28306 -0.00105 0.00007 -0.00310 -0.00302 3.28003 R2 3.23735 0.00015 0.00011 -0.00142 -0.00131 3.23604 R3 2.55714 -0.00033 0.00013 -0.00233 -0.00220 2.55494 R4 2.53509 0.00102 -0.00024 0.00464 0.00440 2.53949 R5 2.64790 0.00080 -0.00022 0.00432 0.00410 2.65200 R6 1.84246 0.00249 -0.00011 0.00470 0.00459 1.84706 R7 2.55011 -0.00121 -0.00012 0.00023 0.00011 2.55023 R8 2.54156 0.00024 0.00022 -0.00282 -0.00260 2.53896 R9 2.72836 0.00073 -0.00024 0.00472 0.00448 2.73284 R10 2.49559 0.00001 -0.00002 0.00033 0.00031 2.49590 R11 2.56498 -0.00001 -0.00003 0.00044 0.00040 2.56538 R12 2.49695 -0.00080 -0.00031 0.00359 0.00328 2.50023 R13 2.46284 0.00133 -0.00006 0.00220 0.00215 2.46499 R14 2.60321 0.00035 -0.00004 0.00109 0.00104 2.60425 R15 2.19669 0.00011 -0.00005 0.00082 0.00076 2.19746 R16 2.04481 -0.00025 -0.00005 0.00032 0.00026 2.04507 R17 2.04322 -0.00013 0.00002 -0.00046 -0.00045 2.04277 R18 2.93420 0.00046 0.00002 0.00090 0.00092 2.93511 R19 2.06197 -0.00010 0.00008 -0.00130 -0.00122 2.06074 R20 2.06248 -0.00026 0.00004 -0.00107 -0.00103 2.06145 R21 2.95338 0.00219 0.00014 0.00346 0.00360 2.95698 R22 2.88112 -0.00117 -0.00009 -0.00126 -0.00135 2.87976 R23 2.89641 0.00008 0.00000 0.00017 0.00017 2.89658 R24 2.83925 0.00195 0.00002 0.00366 0.00369 2.84294 R25 2.06632 0.00023 0.00007 -0.00050 -0.00044 2.06588 R26 2.06446 -0.00006 -0.00003 0.00026 0.00024 2.06470 R27 2.06500 0.00013 0.00004 -0.00036 -0.00031 2.06468 R28 2.06525 -0.00006 -0.00001 -0.00003 -0.00004 2.06522 R29 2.59117 -0.00058 -0.00002 -0.00054 -0.00056 2.59061 R30 2.04228 -0.00010 -0.00003 0.00024 0.00021 2.04249 R31 2.77535 0.00023 0.00002 0.00011 0.00014 2.77548 R32 2.69957 0.00010 0.00010 -0.00127 -0.00117 2.69840 R33 2.65040 -0.00013 -0.00010 0.00126 0.00116 2.65156 R34 2.64970 -0.00018 -0.00012 0.00147 0.00135 2.65105 R35 2.61599 0.00026 0.00001 0.00015 0.00017 2.61616 R36 2.05060 -0.00005 0.00003 -0.00051 -0.00048 2.05012 R37 2.65026 -0.00036 -0.00010 0.00094 0.00084 2.65110 R38 2.04986 -0.00009 0.00000 -0.00023 -0.00022 2.04964 R39 2.64794 -0.00020 -0.00008 0.00093 0.00084 2.64878 R40 2.61773 0.00030 0.00003 0.00004 0.00006 2.61779 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 2.04910 A1 1.56377 0.00079 -0.00003 0.00232 0.00229 1.56606 A2 1.85631 0.00006 0.00038 -0.00526 -0.00488 1.85143 A3 1.91085 0.00101 0.00012 0.00089 0.00101 1.91186 A4 2.10788 -0.00039 -0.00030 0.00340 0.00310 2.11098 A5 2.26337 -0.00062 0.00018 -0.00410 -0.00392 2.25945 A6 1.79311 -0.00184 -0.00035 -0.00008 -0.00044 1.79268 A7 1.78916 -0.00161 -0.00023 -0.00114 -0.00136 1.78780 A8 1.95799 0.00110 0.00015 0.00114 0.00129 1.95928 A9 2.00424 0.00208 0.00040 0.00020 0.00060 2.00484 A10 2.12494 -0.00110 -0.00020 -0.00042 -0.00061 2.12433 A11 2.15398 -0.00098 -0.00021 0.00021 -0.00000 2.15398 A12 1.92740 0.00037 0.00006 0.00014 0.00020 1.92759 A13 2.14414 0.00022 0.00007 0.00015 0.00021 2.14435 A14 2.21160 -0.00059 -0.00013 -0.00034 -0.00048 2.21112 A15 1.96187 0.00104 0.00016 0.00086 0.00102 1.96289 A16 1.90476 -0.00059 0.00015 -0.00360 -0.00345 1.90130 A17 1.85847 -0.00043 -0.00028 0.00099 0.00071 1.85918 A18 1.92751 0.00018 -0.00011 0.00448 0.00437 1.93189 A19 1.91449 -0.00043 -0.00005 -0.00164 -0.00169 1.91280 A20 1.89446 0.00020 0.00013 -0.00133 -0.00120 1.89326 A21 1.91933 -0.00082 0.00013 -0.00192 -0.00180 1.91753 A22 1.91726 0.00224 0.00033 0.00932 0.00965 1.92691 A23 1.87504 -0.00089 -0.00031 -0.00255 -0.00285 1.87219 A24 1.90726 -0.00014 0.00018 -0.00081 -0.00064 1.90662 A25 1.91240 0.00132 -0.00004 0.00170 0.00165 1.91405 A26 1.93240 -0.00172 -0.00029 -0.00577 -0.00605 1.92636 A27 1.94328 -0.00069 -0.00005 0.00259 0.00249 1.94577 A28 1.91737 0.00309 0.00046 0.01177 0.01221 1.92958 A29 1.89055 -0.00098 -0.00022 -0.00527 -0.00547 1.88508 A30 1.91300 -0.00115 -0.00004 0.00141 0.00130 1.91430 A31 1.90599 0.00058 -0.00002 -0.00471 -0.00473 1.90126 A32 1.89280 -0.00087 -0.00014 -0.00622 -0.00634 1.88646 A33 1.92254 0.00005 -0.00015 0.00243 0.00228 1.92482 A34 1.92652 0.00006 0.00016 -0.00216 -0.00199 1.92453 A35 1.93078 -0.00011 -0.00004 0.00011 0.00007 1.93084 A36 1.89756 -0.00004 0.00005 -0.00080 -0.00075 1.89681 A37 1.89589 0.00004 -0.00009 0.00158 0.00148 1.89737 A38 1.88972 -0.00000 0.00007 -0.00118 -0.00111 1.88861 A39 1.98365 -0.00128 -0.00007 -0.00214 -0.00225 1.98140 A40 2.13943 -0.00076 -0.00018 0.00033 0.00011 2.13954 A41 2.16006 0.00203 0.00024 0.00166 0.00186 2.16192 A42 1.92683 0.00021 0.00004 -0.00037 -0.00034 1.92650 A43 2.10840 -0.00018 0.00007 -0.00150 -0.00142 2.10697 A44 2.24770 -0.00003 -0.00012 0.00184 0.00173 2.24943 A45 1.99247 -0.00082 -0.00009 -0.00092 -0.00102 1.99145 A46 2.08682 0.00067 0.00004 0.00128 0.00132 2.08814 A47 2.20380 0.00015 0.00005 -0.00035 -0.00029 2.20352 A48 2.11549 -0.00019 0.00007 -0.00151 -0.00144 2.11405 A49 2.09183 0.00039 0.00002 0.00075 0.00077 2.09260 A50 2.07586 -0.00020 -0.00009 0.00076 0.00067 2.07654 A51 2.10798 0.00010 0.00005 -0.00046 -0.00041 2.10757 A52 2.09861 -0.00005 -0.00011 0.00140 0.00130 2.09991 A53 2.07645 -0.00005 0.00005 -0.00091 -0.00086 2.07559 A54 2.09003 0.00004 0.00010 -0.00132 -0.00122 2.08881 A55 2.09975 -0.00003 0.00011 -0.00174 -0.00163 2.09813 A56 2.09336 -0.00001 -0.00021 0.00306 0.00285 2.09621 A57 2.09329 0.00015 0.00007 -0.00064 -0.00057 2.09272 A58 2.09538 -0.00011 0.00013 -0.00217 -0.00204 2.09334 A59 2.09451 -0.00004 -0.00020 0.00281 0.00260 2.09712 A60 2.08974 0.00000 0.00015 -0.00223 -0.00207 2.08767 A61 2.09341 0.00000 -0.00020 0.00296 0.00276 2.09616 A62 2.10003 -0.00000 0.00005 -0.00073 -0.00068 2.09935 A63 2.10818 0.00010 -0.00001 0.00046 0.00045 2.10863 A64 2.08202 0.00011 -0.00012 0.00223 0.00211 2.08413 A65 2.09295 -0.00021 0.00013 -0.00269 -0.00257 2.09038 A66 2.10124 -0.00028 -0.00013 0.00125 0.00110 2.10234 A67 2.13977 -0.00007 0.00004 -0.00070 -0.00068 2.13909 A68 2.04203 0.00035 0.00009 -0.00037 -0.00029 2.04174 A69 2.09535 -0.00019 -0.00001 -0.00057 -0.00058 2.09477 A70 2.08599 0.00010 -0.00009 0.00170 0.00161 2.08760 A71 2.10185 0.00009 0.00010 -0.00113 -0.00103 2.10081 A72 2.07115 -0.00022 0.00009 -0.00192 -0.00182 2.06933 A73 2.07653 -0.00001 -0.00002 0.00030 0.00028 2.07681 A74 2.13550 0.00023 -0.00007 0.00162 0.00155 2.13704 A75 2.06343 -0.00013 0.00007 -0.00122 -0.00116 2.06227 A76 2.09907 0.00020 -0.00014 0.00269 0.00255 2.10162 A77 2.12069 -0.00007 0.00007 -0.00147 -0.00140 2.11929 A78 2.08218 -0.00004 -0.00001 0.00018 0.00017 2.08234 A79 2.12031 -0.00004 0.00008 -0.00145 -0.00137 2.11893 A80 2.08070 0.00009 -0.00007 0.00128 0.00120 2.08191 A81 2.08278 -0.00009 0.00007 -0.00133 -0.00126 2.08152 A82 2.05250 0.00031 -0.00001 0.00100 0.00098 2.05348 A83 2.14789 -0.00022 -0.00006 0.00036 0.00030 2.14819 A84 3.14631 -0.00045 -0.00026 -0.01314 -0.01340 3.13290 A85 3.13655 0.00038 0.00032 0.00966 0.00998 3.14653 D1 -0.00365 0.00023 0.00012 0.00910 0.00920 0.00556 D2 3.12740 -0.00020 -0.00035 -0.00641 -0.00675 3.12065 D3 0.00930 -0.00016 -0.00008 -0.00636 -0.00644 0.00286 D4 -3.10996 -0.00007 0.00010 -0.00525 -0.00515 -3.11512 D5 1.23416 0.00035 -0.00209 0.04607 0.04398 1.27814 D6 -0.86561 -0.00038 -0.00260 0.04239 0.03979 -0.82582 D7 -2.96879 0.00095 -0.00226 0.04553 0.04328 -2.92552 D8 0.00424 -0.00003 0.00004 -0.00200 -0.00197 0.00227 D9 3.10060 0.00004 0.00002 0.00189 0.00192 3.10252 D10 -0.00429 -0.00006 -0.00012 0.00090 0.00078 -0.00351 D11 -3.13656 0.00011 -0.00027 0.00730 0.00703 -3.12953 D12 -3.09537 -0.00015 -0.00008 -0.00372 -0.00380 -3.09917 D13 0.05554 0.00001 -0.00023 0.00268 0.00245 0.05800 D14 -1.58728 0.00034 -0.00042 0.01531 0.01489 -1.57238 D15 2.55127 -0.00018 -0.00049 0.01158 0.01109 2.56236 D16 0.50954 0.00013 -0.00057 0.01444 0.01387 0.52341 D17 1.49889 0.00047 -0.00045 0.02029 0.01984 1.51873 D18 -0.64574 -0.00004 -0.00052 0.01656 0.01604 -0.62971 D19 -2.68748 0.00027 -0.00060 0.01942 0.01882 -2.66866 D20 -0.00297 0.00011 0.00005 0.00254 0.00260 -0.00038 D21 3.13201 0.00001 0.00001 0.00018 0.00019 3.13221 D22 0.00052 -0.00014 -0.00012 -0.00203 -0.00215 -0.00164 D23 -3.13434 -0.00003 -0.00008 0.00037 0.00030 -3.13405 D24 0.00227 0.00011 0.00014 0.00061 0.00075 0.00302 D25 3.13409 -0.00006 0.00030 -0.00610 -0.00579 3.12830 D26 -0.00313 -0.00023 -0.00012 -0.00915 -0.00927 -0.01240 D27 -3.13403 0.00022 0.00036 0.00658 0.00694 -3.12709 D28 0.01066 0.00010 0.00007 0.00413 0.00419 0.01486 D29 3.13825 0.00010 -0.00005 0.00546 0.00541 -3.13953 D30 0.93503 -0.00116 -0.00248 0.00385 0.00137 0.93640 D31 3.04084 0.00101 -0.00188 0.01363 0.01174 3.05258 D32 -1.12220 -0.00038 -0.00215 0.00708 0.00492 -1.11728 D33 3.06682 -0.00107 -0.00225 0.00304 0.00079 3.06761 D34 -1.11056 0.00110 -0.00166 0.01282 0.01117 -1.09940 D35 1.00958 -0.00029 -0.00192 0.00627 0.00435 1.01393 D36 -1.12905 -0.00098 -0.00219 0.00315 0.00096 -1.12808 D37 0.97676 0.00118 -0.00160 0.01293 0.01134 0.98809 D38 3.09691 -0.00020 -0.00186 0.00638 0.00452 3.10142 D39 -1.05366 0.00039 0.00086 0.03381 0.03466 -1.01899 D40 1.06886 0.00058 0.00109 0.04533 0.04645 1.11531 D41 3.13351 0.00072 0.00105 0.04144 0.04250 -3.10718 D42 3.12246 0.00009 0.00038 0.03089 0.03126 -3.12947 D43 -1.03820 0.00028 0.00061 0.04241 0.04304 -0.99517 D44 1.02644 0.00042 0.00058 0.03851 0.03909 1.06553 D45 1.01446 -0.00037 0.00050 0.03295 0.03343 1.04789 D46 3.13698 -0.00017 0.00073 0.04447 0.04521 -3.10099 D47 -1.08155 -0.00004 0.00070 0.04057 0.04126 -1.04029 D48 -0.00295 0.00035 -0.00098 -0.03110 -0.03207 -0.03503 D49 -3.12558 0.00012 -0.00086 -0.04306 -0.04392 3.11369 D50 2.08171 -0.00042 -0.00103 -0.03394 -0.03497 2.04674 D51 -1.04091 -0.00065 -0.00091 -0.04591 -0.04682 -1.08774 D52 -2.09653 -0.00083 -0.00102 -0.03751 -0.03854 -2.13507 D53 1.06402 -0.00106 -0.00090 -0.04948 -0.05038 1.01364 D54 0.99937 0.00131 -0.00004 0.01306 0.01302 1.01238 D55 3.09504 0.00132 0.00003 0.01224 0.01226 3.10731 D56 -1.09695 0.00129 0.00020 0.00944 0.00964 -1.08731 D57 -1.12569 -0.00135 -0.00056 -0.00445 -0.00500 -1.13069 D58 0.96998 -0.00133 -0.00049 -0.00527 -0.00575 0.96423 D59 3.06118 -0.00136 -0.00032 -0.00806 -0.00838 3.05280 D60 3.08623 0.00004 -0.00036 0.00509 0.00473 3.09096 D61 -1.10128 0.00006 -0.00029 0.00427 0.00398 -1.09730 D62 0.98992 0.00002 -0.00012 0.00147 0.00135 0.99127 D63 2.38278 -0.00002 -0.00101 0.00690 0.00588 2.38866 D64 -0.77043 -0.00051 -0.00154 -0.01021 -0.01177 -0.78220 D65 -1.75988 0.00038 -0.00079 0.01876 0.01799 -1.74189 D66 1.37010 -0.00011 -0.00132 0.00165 0.00034 1.37044 D67 0.31953 -0.00009 -0.00092 0.01019 0.00928 0.32881 D68 -2.83369 -0.00059 -0.00145 -0.00692 -0.00837 -2.84205 D69 -0.01319 0.00008 0.00002 0.00277 0.00279 -0.01040 D70 -3.13967 0.00008 0.00014 0.00132 0.00147 -3.13821 D71 3.10379 -0.00002 -0.00017 0.00149 0.00132 3.10511 D72 -0.02269 -0.00002 -0.00005 0.00004 -0.00001 -0.02270 D73 2.86458 -0.00002 -0.00005 -0.00076 -0.00080 2.86378 D74 -0.27849 -0.00003 -0.00013 0.00026 0.00013 -0.27836 D75 -0.29286 -0.00003 -0.00017 0.00075 0.00057 -0.29229 D76 2.84725 -0.00004 -0.00026 0.00176 0.00151 2.84875 D77 3.12838 0.00003 -0.00012 0.00268 0.00257 3.13095 D78 -0.03202 0.00003 -0.00026 0.00449 0.00423 -0.02779 D79 -0.01174 0.00004 -0.00003 0.00168 0.00164 -0.01010 D80 3.11105 0.00003 -0.00017 0.00348 0.00331 3.11436 D81 -3.13173 -0.00003 0.00013 -0.00270 -0.00258 -3.13431 D82 0.00170 -0.00006 0.00018 -0.00441 -0.00423 -0.00253 D83 0.00841 -0.00003 0.00005 -0.00171 -0.00167 0.00674 D84 -3.14134 -0.00006 0.00010 -0.00342 -0.00332 3.13853 D85 0.00680 -0.00001 -0.00002 0.00000 -0.00002 0.00678 D86 3.13903 -0.00002 -0.00006 0.00027 0.00021 3.13924 D87 -3.11622 -0.00000 0.00012 -0.00181 -0.00169 -3.11790 D88 0.01601 -0.00001 0.00008 -0.00154 -0.00145 0.01455 D89 3.14019 -0.00004 0.00005 -0.00196 -0.00191 3.13828 D90 0.00159 -0.00003 0.00006 -0.00167 -0.00161 -0.00003 D91 0.00793 -0.00003 0.00009 -0.00221 -0.00212 0.00581 D92 -3.13067 -0.00001 0.00010 -0.00192 -0.00182 -3.13249 D93 3.13972 0.00004 -0.00004 0.00192 0.00188 -3.14158 D94 0.00209 0.00004 -0.00011 0.00274 0.00263 0.00472 D95 -0.00487 0.00003 -0.00005 0.00163 0.00159 -0.00328 D96 3.14068 0.00003 -0.00011 0.00245 0.00234 -3.14016 D97 -0.00021 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13359 0.00003 -0.00006 0.00176 0.00170 -3.13189 D99 3.13741 0.00000 0.00006 -0.00074 -0.00068 3.13674 D100 0.00403 0.00003 0.00001 0.00095 0.00096 0.00498 D101 -3.12503 -0.00003 0.00011 -0.00408 -0.00398 -3.12900 D102 0.01613 -0.00011 -0.00019 -0.00239 -0.00258 0.01355 D103 -0.00137 0.00019 -0.00001 0.00723 0.00722 0.00585 D104 3.13979 0.00011 -0.00030 0.00892 0.00862 -3.13477 D105 -0.01210 -0.00022 -0.00018 -0.00185 -0.00203 -0.01413 D106 3.12359 0.00008 -0.00010 0.00549 0.00538 3.12897 D107 -3.13533 -0.00044 -0.00006 -0.01345 -0.01350 3.13435 D108 0.00036 -0.00015 0.00002 -0.00611 -0.00609 -0.00573 D109 -3.14136 -0.00008 0.00004 -0.00331 -0.00327 3.13856 D110 0.00137 -0.00010 0.00000 -0.00361 -0.00361 -0.00224 D111 0.00068 -0.00000 0.00034 -0.00502 -0.00468 -0.00401 D112 -3.13978 -0.00002 0.00030 -0.00532 -0.00502 3.13838 D113 -3.14074 -0.00006 -0.00004 -0.00191 -0.00195 3.14050 D114 0.00005 0.00003 -0.00007 0.00167 0.00160 0.00165 D115 -0.00029 -0.00004 0.00000 -0.00162 -0.00161 -0.00190 D116 3.14051 0.00005 -0.00003 0.00196 0.00194 -3.14074 D117 -0.00073 0.00009 0.00000 0.00287 0.00287 0.00214 D118 3.14147 0.00014 0.00003 0.00438 0.00441 -3.13731 D119 -3.14151 -0.00000 0.00004 -0.00076 -0.00072 3.14095 D120 0.00069 0.00005 0.00006 0.00076 0.00082 0.00151 D121 3.13649 0.00030 0.00006 0.00827 0.00834 -3.13836 D122 0.00070 0.00001 -0.00001 0.00106 0.00104 0.00174 D123 -0.00570 0.00025 0.00004 0.00679 0.00683 0.00113 D124 -3.14149 -0.00005 -0.00004 -0.00042 -0.00046 3.14124 Item Value Threshold Converged? Maximum Force 0.003086 0.000002 NO RMS Force 0.000627 0.000001 NO Maximum Displacement 0.281283 0.000006 NO RMS Displacement 0.064459 0.000004 NO Predicted change in Energy=-2.921375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971560 7.917066 6.646803 2 9 0 -2.027630 10.774183 2.849282 3 9 0 2.344957 9.502567 -0.087039 4 8 0 1.101288 8.377099 4.407490 5 7 0 1.159169 11.138679 5.098752 6 7 0 2.187859 10.843950 5.921029 7 7 0 2.741647 12.550586 4.551302 8 7 0 -0.482366 7.370315 6.483452 9 7 0 3.733960 4.316150 12.056516 10 6 0 3.110813 11.715232 5.555704 11 6 0 1.506912 12.153583 4.289923 12 6 0 -0.065471 10.370354 5.134773 13 6 0 -0.036256 9.161004 4.160592 14 6 0 -1.336327 8.311850 4.353589 15 6 0 -1.352747 7.091676 3.426016 16 6 0 -1.466696 7.863023 5.783566 17 6 0 -2.199400 7.243305 8.018755 18 6 0 -0.871898 7.021226 7.758439 19 6 0 2.958825 4.778717 11.323438 20 6 0 0.111900 6.450999 8.688024 21 6 0 -0.142812 6.390621 10.066536 22 6 0 0.784722 5.840080 10.934397 23 6 0 1.996998 5.343879 10.432104 24 6 0 2.267708 5.405235 9.058187 25 6 0 1.329834 5.954912 8.199559 26 6 0 0.062199 9.661457 2.724576 27 6 0 1.173276 9.347414 1.940641 28 6 0 1.260523 9.819822 0.640463 29 6 0 0.273148 10.605434 0.066982 30 6 0 -0.842033 10.922110 0.834861 31 6 0 -0.927184 10.449334 2.134132 32 1 0 4.079564 11.753070 6.036599 33 1 0 0.837109 12.570816 3.551128 34 1 0 0.928689 7.906241 5.246449 35 1 0 -2.193591 8.948049 4.118059 36 1 0 -2.759181 7.030646 8.918551 37 1 0 -1.066611 6.790817 10.470765 38 1 0 0.579684 5.799867 11.998704 39 1 0 3.204892 5.020051 8.670556 40 1 0 1.532788 5.995426 7.135280 41 1 0 1.963487 8.733273 2.354134 42 1 0 0.374934 10.956625 -0.953791 43 1 0 -1.647545 11.529714 0.437672 44 1 0 -0.903580 11.029384 4.905771 45 1 0 -0.177086 10.012341 6.159160 46 1 0 -0.475808 6.465836 3.607836 47 1 0 -2.250983 6.494921 3.601493 48 1 0 -1.349482 7.404069 2.378754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845131 0.000000 3 F 8.724895 5.418349 0.000000 4 O 4.670572 4.238414 4.797310 0.000000 5 N 5.462433 3.917736 5.565553 2.847371 0.000000 6 N 5.976036 5.216401 6.157992 3.091406 1.349521 7 N 7.648618 5.366422 5.564350 4.486586 2.190301 8 N 2.553764 5.213574 7.464020 2.798426 4.337349 9 N 9.337858 12.636268 13.277581 9.051511 10.079034 10 C 7.253401 5.883358 6.109253 4.061985 2.085698 11 C 6.599975 4.058470 5.185364 3.800025 1.343562 12 C 4.092702 3.039180 5.816402 2.421432 1.446155 13 C 4.042850 2.878793 4.881517 1.403379 2.494070 14 C 2.844060 2.967141 5.889723 2.439083 3.843661 15 C 3.698012 3.788001 5.641540 2.939028 5.048366 16 C 1.735718 4.171274 7.188936 2.958445 4.253711 17 C 1.712436 6.262593 9.563438 5.022078 5.914419 18 C 2.539063 6.286511 8.834972 4.118338 5.305901 19 C 8.178608 11.516149 12.364893 8.014308 9.079351 20 C 3.977897 7.573535 9.555121 4.797053 5.996165 21 C 4.693231 8.651989 10.907258 6.125249 6.994147 22 C 6.066876 9.880475 11.718370 7.009793 7.891142 23 C 6.755469 10.158003 11.316719 6.804314 7.919995 24 C 6.290787 9.264235 10.021440 5.641054 7.055379 25 C 4.976254 7.945025 9.071055 4.505442 6.042812 26 C 5.256468 2.370885 3.625108 2.358279 3.003704 27 C 6.432226 3.620373 2.346997 2.651799 3.630770 28 C 7.589936 4.074511 1.343840 4.036991 4.650376 29 C 7.813418 3.614312 2.352112 4.948869 5.136934 30 C 6.880687 2.342096 3.608588 4.797630 4.715132 31 C 5.563816 1.352016 4.066556 3.684699 3.690126 32 H 8.050194 6.958091 6.750745 4.787620 3.128217 33 H 6.763620 3.453578 4.992395 4.288404 2.133044 34 H 4.144038 4.765640 5.744577 0.977420 3.244009 35 H 2.839491 2.229822 6.211985 3.356483 4.123302 36 H 2.447792 7.168352 10.642522 6.088171 6.842534 37 H 4.418140 8.653195 11.421892 6.631695 7.260615 38 H 6.762892 10.735634 12.762890 8.033724 8.743458 39 H 7.115956 9.714760 9.875622 5.819678 7.374306 40 H 4.921429 7.340496 8.069792 3.646834 5.544375 41 H 6.591502 4.509934 2.587790 2.255332 3.737089 42 H 8.843471 4.502106 2.597409 5.993737 6.105853 43 H 7.304625 2.555612 4.508294 5.766673 5.454926 44 H 4.122409 2.357491 6.149171 3.361903 2.074637 45 H 3.526621 3.867844 6.755411 2.715991 2.044183 46 H 4.191679 4.641703 5.552526 2.603767 5.170246 47 H 3.437389 4.350609 6.616183 3.928097 5.952765 48 H 4.594621 3.469719 4.912506 3.326985 5.257283 6 7 8 9 10 6 N 0.000000 7 N 2.257307 0.000000 8 N 4.417302 6.400208 0.000000 9 N 9.091029 11.185653 7.626557 0.000000 10 C 1.320772 1.357543 5.714014 9.868904 0.000000 11 C 2.199848 1.323065 5.625695 11.256334 2.089702 12 C 2.433102 3.601911 3.315565 9.949854 3.474862 13 C 3.298202 4.399848 2.966691 10.001638 4.286545 14 C 4.613923 5.885222 2.480333 10.050299 5.727578 15 C 5.730666 6.915925 3.191099 10.395367 6.770244 16 C 4.718113 6.418868 1.304418 8.886902 5.987071 17 C 6.050880 8.037687 2.306836 7.750904 7.366351 18 C 5.229857 7.342836 1.378111 6.856007 6.538174 19 C 8.158889 10.310719 6.479479 1.162843 9.022477 20 C 5.591412 7.825152 2.461389 5.387359 6.820342 21 C 6.515320 8.756887 3.730092 4.826263 7.699686 22 C 7.220898 9.465957 4.874222 3.504215 8.298099 23 C 7.115969 9.331396 5.083851 2.590748 8.100247 24 C 6.279153 8.461245 4.248966 3.510837 7.265967 25 C 5.461740 7.668501 2.869227 4.831301 6.583551 26 C 4.016719 4.343206 4.435654 11.363944 4.639755 27 C 4.371783 4.419915 5.223715 11.584543 4.735958 28 C 5.458311 4.994543 6.571017 12.912573 5.583525 29 C 6.163836 5.475969 7.225502 13.974306 6.277744 30 C 5.920765 5.413560 6.682154 13.802317 6.208091 31 C 4.919329 4.870143 5.347410 12.561684 5.441974 32 H 2.102000 2.152245 6.341878 9.574268 1.082206 33 H 3.228471 2.151285 6.114307 12.201348 3.149617 34 H 3.266604 5.033884 1.951529 8.193614 4.400650 35 H 5.103160 6.125565 3.318526 10.936610 6.153116 36 H 6.928177 8.933180 3.350966 7.705595 8.228665 37 H 6.907935 9.094933 4.071343 5.628860 8.115329 38 H 8.060220 10.281541 5.832004 3.486290 9.105515 39 H 6.520128 8.596034 4.889073 3.498587 7.384890 40 H 5.041003 7.149014 2.525083 5.646564 6.140147 41 H 4.150668 4.472691 4.989100 10.806561 4.523107 42 H 7.110734 6.200653 8.301154 14.988230 7.101693 43 H 6.726648 6.101569 7.430323 14.696722 6.990754 44 H 3.259160 3.965776 4.006904 10.849305 4.124094 45 H 2.518183 4.188902 2.679302 9.084144 3.751571 46 H 5.622621 6.947397 3.014514 9.681089 6.649376 47 H 6.633070 7.905667 3.492851 10.585556 7.734304 48 H 6.073983 6.924156 4.195423 11.359388 6.969460 11 12 13 14 15 11 C 0.000000 12 C 2.523107 0.000000 13 C 3.369514 1.553194 0.000000 14 C 4.779851 2.542197 1.564766 0.000000 15 C 5.877660 3.914928 2.560247 1.532803 0.000000 16 C 5.429753 2.944669 2.522887 1.504419 2.483143 17 C 7.193871 4.759143 4.821015 3.914093 4.672586 18 C 6.635543 4.330197 4.268659 3.670750 4.359594 19 C 10.294029 8.871998 8.915230 8.916847 9.290248 20 C 7.335450 5.293241 5.278610 4.934314 5.499489 21 C 8.324817 6.337708 6.524304 6.144376 6.786156 22 C 9.194070 7.408229 7.588608 7.342719 7.906393 23 C 9.183607 7.588211 7.618165 7.541104 7.959953 24 C 8.297913 6.744577 6.587905 6.600812 6.904573 25 C 7.330767 5.553011 5.334650 5.239757 5.592422 26 C 3.278445 2.515528 1.523905 2.535941 3.016266 27 C 3.674919 3.575386 2.534936 3.632192 3.698038 28 C 4.338860 4.718068 3.808804 4.775449 4.693748 29 C 4.663923 5.084529 4.351983 5.121127 5.125733 30 C 4.355631 4.404172 3.848540 4.408995 4.652649 31 C 3.671066 3.122920 2.561266 3.108411 3.622697 32 H 3.135255 4.461671 5.213270 6.633731 7.619300 33 H 1.080990 2.857379 3.572259 4.848356 5.901872 34 H 4.391947 2.659451 1.919540 2.468200 3.030254 35 H 4.898848 2.754188 2.168237 1.093218 2.152222 36 H 8.115925 5.720726 5.881405 4.950240 5.670073 37 H 8.578175 6.502936 6.818923 6.309210 7.056974 38 H 10.032685 8.271586 8.550592 8.272179 8.882231 39 H 8.541684 7.198804 6.927648 7.077769 7.250441 40 H 6.783777 5.069168 4.618610 4.619031 4.825631 41 H 3.956547 3.811648 2.728593 3.881261 3.852425 42 H 5.496419 6.132559 5.436014 6.171834 6.091422 43 H 5.017933 5.090170 4.697571 5.077983 5.358478 44 H 2.730122 1.090499 2.190521 2.806629 4.230480 45 H 3.303758 1.090872 2.176898 2.737809 4.169237 46 H 6.061921 4.212502 2.786157 2.168964 1.092591 47 H 6.827604 4.705995 3.510784 2.168749 1.092583 48 H 5.862545 4.247725 2.826009 2.173525 1.092867 16 17 18 19 20 16 C 0.000000 17 C 2.432483 0.000000 18 C 2.227673 1.370892 0.000000 19 C 7.732293 6.603212 5.693199 0.000000 20 C 3.594670 2.533333 1.468723 4.224561 0.000000 21 C 4.718523 3.024901 2.501308 3.714592 1.403146 22 C 5.974298 4.401703 3.771765 2.450422 2.423242 23 C 6.320773 5.200176 4.265272 1.427934 2.796627 24 C 5.541628 4.941050 3.762699 2.449802 2.424490 25 C 4.159146 3.761402 2.485808 3.714252 1.402877 26 C 3.863845 6.244247 5.760479 10.303981 6.772903 27 C 4.892948 7.262623 6.590953 10.587637 7.419092 28 C 6.141522 8.546854 7.940084 11.934108 8.799520 29 C 6.574741 8.980429 8.562487 12.956516 9.571191 30 C 5.851316 8.184399 7.946931 12.735700 9.086969 31 C 4.505379 6.820992 6.586941 11.476075 7.747249 32 H 6.779195 7.980746 7.062015 8.823170 7.133328 33 H 5.696895 7.586993 7.170782 11.208359 8.022830 34 H 2.455245 4.232033 3.214880 7.129702 3.824828 35 H 2.116500 4.256949 4.325723 9.790210 5.695184 36 H 3.491633 1.080839 2.215353 6.599262 2.938068 37 H 4.824886 2.738670 2.729051 4.580364 2.163916 38 H 6.860920 5.064268 4.645284 2.675639 3.406376 39 H 6.183925 5.879972 4.632157 2.675178 3.408007 40 H 3.783114 4.033232 2.687585 4.588533 2.153482 41 H 4.927930 7.185929 6.338535 9.852799 6.982501 42 H 7.638976 10.046020 9.640793 13.984756 10.645865 43 H 6.485053 8.726435 8.632596 13.612293 9.846690 44 H 3.333686 5.069932 4.919760 9.755791 6.024803 45 H 2.534508 3.900693 3.462256 7.993405 4.377422 46 H 2.769078 4.799108 4.206287 8.612410 5.114092 47 H 2.692258 4.480507 4.411243 9.471847 5.608738 48 H 3.437604 5.705945 5.414393 10.269438 6.546057 21 22 23 24 25 21 C 0.000000 22 C 1.384413 0.000000 23 C 2.409999 1.402899 0.000000 24 C 2.792555 2.430741 1.401677 0.000000 25 C 2.417464 2.790998 2.408885 1.385277 0.000000 26 C 8.040196 9.084388 9.043833 7.943193 6.732073 27 C 8.746707 9.661264 9.423999 8.209630 7.120930 28 C 10.128159 11.046710 10.791325 9.558299 8.490128 29 C 10.859500 11.877332 11.751229 10.576489 9.427766 30 C 10.307624 11.422521 11.457916 10.379282 9.144881 31 C 8.944909 10.080699 10.172160 9.142910 7.879300 32 H 7.926204 8.355110 8.045823 7.260015 6.771857 33 H 9.033582 9.990907 10.045984 9.149856 8.100672 34 H 5.165118 6.053305 5.882007 4.751563 3.562227 35 H 6.791944 8.061779 8.391557 7.540529 6.167012 36 H 2.927949 4.247391 5.268516 5.284986 4.288846 37 H 1.084879 2.132203 3.388336 3.877228 3.405887 38 H 2.145755 1.084623 2.161236 3.413474 3.875599 39 H 3.877415 3.413890 2.160307 1.084868 2.147474 40 H 3.399423 3.875181 3.392500 2.141496 1.084215 41 H 8.331006 9.131318 8.760292 7.490842 6.503061 42 H 11.940019 12.948976 12.797367 11.603457 10.474387 43 H 11.017691 12.184790 12.305931 11.276158 10.009501 44 H 6.980715 8.131640 8.442670 7.676632 6.448833 45 H 5.327815 6.413713 6.691728 5.967143 4.785057 46 H 6.467716 7.460496 7.344671 6.193391 4.960374 47 H 6.800885 7.963404 8.125730 7.168089 5.852869 48 H 7.847618 8.955440 8.961013 7.854567 6.569670 26 27 28 29 30 26 C 0.000000 27 C 1.395590 0.000000 28 C 2.409272 1.386089 0.000000 29 C 2.828145 2.429701 1.385993 0.000000 30 C 2.444976 2.786376 2.381926 1.390522 0.000000 31 C 1.395798 2.379832 2.722755 2.395470 1.385235 32 H 5.611021 5.568713 6.387701 7.172322 7.209070 33 H 3.122186 3.618977 4.027309 4.039808 3.593863 34 H 3.192402 3.614578 4.998701 5.877267 5.629657 35 H 2.745784 4.029446 4.978410 5.024237 4.062391 36 H 7.297032 8.338038 9.615835 10.016208 9.174149 37 H 8.337759 9.182391 10.546339 11.161764 10.486595 38 H 10.059280 10.681858 12.067859 12.866757 12.364872 39 H 8.171526 8.255016 9.555143 10.668323 10.611787 40 H 5.920872 6.192685 7.542067 8.532275 8.343097 41 H 2.147941 1.082857 2.147420 3.404893 3.869127 42 H 3.912244 3.406559 2.149008 1.084284 2.163672 43 H 3.412263 3.870191 3.379603 2.163507 1.084339 44 H 2.749830 3.991785 4.933481 4.997830 4.072788 45 H 3.460743 4.479008 5.706120 6.137517 5.442242 46 H 3.358807 3.715173 4.803058 5.498623 5.261358 47 H 4.018301 4.756122 5.670392 5.979994 5.407347 48 H 2.684815 3.214474 3.958490 4.269187 3.875271 31 32 33 34 35 31 C 0.000000 32 H 6.480471 0.000000 33 H 3.101821 4.166509 0.000000 34 H 4.426974 5.034922 4.963946 0.000000 35 H 2.791703 7.134522 4.757204 3.479548 0.000000 36 H 7.814856 8.796327 8.510935 5.277441 5.200101 37 H 9.105143 8.412425 9.214875 5.702532 6.802985 38 H 11.008995 9.123403 10.829292 7.081777 8.927859 39 H 9.448597 7.282604 9.424914 5.023515 8.080718 40 H 7.134440 6.390902 7.521029 2.753876 5.630942 41 H 3.368864 5.211287 4.174717 3.181239 4.520935 42 H 3.389414 7.951362 4.807651 6.932133 6.029541 43 H 2.136380 8.012344 4.117160 6.549113 4.528622 44 H 2.831783 5.160835 2.690923 3.636934 2.572270 45 H 4.117579 4.600460 3.791599 2.547830 3.060245 46 H 4.271275 7.389529 6.244817 2.594693 3.061451 47 H 4.420743 8.582173 6.815816 3.848119 2.507582 48 H 3.084122 7.859273 5.731571 3.696743 2.474181 36 37 38 39 40 36 H 0.000000 37 H 2.309043 0.000000 38 H 4.706397 2.454967 0.000000 39 H 6.298743 4.962066 4.310035 0.000000 40 H 4.761590 4.302904 4.959793 2.470700 0.000000 41 H 8.264025 8.878870 10.175339 7.431440 5.526361 42 H 11.076964 12.245509 13.942783 11.656741 9.559665 43 H 9.664506 11.111147 13.093860 11.562968 9.252071 44 H 5.961171 6.997227 8.936309 8.195439 6.020576 45 H 4.813726 5.455218 7.240021 6.532063 4.473487 46 H 5.808313 6.895974 8.483175 6.424094 4.086393 47 H 5.368089 6.976904 8.888697 7.591917 5.201353 48 H 6.700421 8.120144 9.941759 8.124816 5.737272 41 42 43 44 45 41 H 0.000000 42 H 4.290589 0.000000 43 H 4.953025 2.520917 0.000000 44 H 4.472477 5.997863 4.557162 0.000000 45 H 4.549318 7.196560 6.099189 1.770072 0.000000 46 H 3.558539 6.457506 6.088166 4.763779 4.379062 47 H 4.932330 6.895858 5.976876 4.906933 4.818190 48 H 3.569755 5.167216 4.569200 4.441570 4.740154 46 47 48 46 H 0.000000 47 H 1.775425 0.000000 48 H 1.776015 1.770408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331115 0.0726354 0.0652028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2551895765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.021307 0.004786 -0.005673 Rot= 1.000000 -0.000048 0.000558 -0.000384 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 4.00D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1660 1467. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2935 2815. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75110470 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 -0.000135610 0.000664741 -0.000246132 2 9 -0.000073753 0.001142235 0.000178993 3 9 -0.000614637 0.000137514 0.000309040 4 8 -0.001123193 -0.001012620 0.001751246 5 7 0.001224915 -0.000377625 0.001238470 6 7 -0.000400795 -0.001618255 0.001038100 7 7 -0.000646885 0.000612545 -0.000801780 8 7 0.000113452 0.000042903 -0.001089962 9 7 -0.000223881 0.000397340 -0.000739898 10 6 -0.002772155 0.000202325 -0.001442086 11 6 0.001769328 0.000871815 0.000495485 12 6 0.001467596 0.000080122 -0.000414113 13 6 -0.001059428 0.000026006 0.000062764 14 6 0.000258538 0.000016468 0.000610487 15 6 0.000165531 0.000026395 0.000192760 16 6 -0.000049473 -0.000831604 0.000145270 17 6 -0.000083978 -0.000159474 -0.000208820 18 6 0.000704768 -0.000140991 -0.000277234 19 6 0.000317622 -0.000727889 0.001468510 20 6 0.000424632 -0.000102522 0.000053559 21 6 0.000398427 -0.000228424 -0.000785288 22 6 0.000556593 -0.000153067 -0.000636020 23 6 0.000133469 0.000142572 -0.000284440 24 6 -0.000716865 0.000194954 0.000637924 25 6 -0.000779495 0.000261359 0.000204148 26 6 -0.000274563 -0.001044674 -0.000494010 27 6 -0.000013757 0.000109083 0.000350453 28 6 0.000423483 0.000049002 -0.000187241 29 6 0.000292135 -0.000180110 -0.000127964 30 6 0.000015083 -0.000085091 0.000201712 31 6 0.000055076 -0.000004096 -0.000144974 32 1 -0.000294138 -0.000060240 -0.000154768 33 1 0.000262981 0.000145982 -0.000321644 34 1 0.000586537 0.001204367 -0.000192610 35 1 0.000215207 -0.000096198 0.000134690 36 1 0.000094139 -0.000020308 -0.000149137 37 1 -0.000105755 0.000136342 -0.000093911 38 1 0.000302148 -0.000113425 0.000023154 39 1 -0.000023201 0.000023045 0.000274182 40 1 -0.000181186 0.000162932 -0.000008673 41 1 0.000026550 0.000022529 0.000069500 42 1 0.000069738 -0.000038765 0.000099308 43 1 -0.000072836 -0.000000888 0.000060795 44 1 -0.000412141 0.000434279 -0.000668749 45 1 0.000259454 0.000021290 0.000040471 46 1 -0.000128451 -0.000011581 -0.000185063 47 1 -0.000160101 -0.000182769 -0.000008267 48 1 0.000208872 0.000062467 0.000021762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772155 RMS 0.000585273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002553022 RMS 0.000548548 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= 7.96D-05 DEPred=-2.92D-04 R=-2.73D-01 Trust test=-2.73D-01 RLast= 1.89D-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 0.01547 Eigenvalues --- 0.01696 0.01719 0.01720 0.01802 0.01842 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 0.04203 0.04460 Eigenvalues --- 0.04825 0.05382 0.05459 0.05560 0.05632 Eigenvalues --- 0.05841 0.06623 0.07242 0.09543 0.12590 Eigenvalues --- 0.14911 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 0.16452 Eigenvalues --- 0.17466 0.17663 0.19544 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 0.27348 0.28300 0.29167 0.29356 Eigenvalues --- 0.30547 0.31538 0.33464 0.34123 0.34433 Eigenvalues --- 0.34487 0.34530 0.34565 0.34691 0.35279 Eigenvalues --- 0.35332 0.35419 0.35439 0.35454 0.35485 Eigenvalues --- 0.35506 0.35662 0.35829 0.35853 0.35939 Eigenvalues --- 0.36171 0.38648 0.41048 0.41701 0.42467 Eigenvalues --- 0.42946 0.43116 0.44532 0.45511 0.46042 Eigenvalues --- 0.46741 0.46777 0.47005 0.47045 0.47618 Eigenvalues --- 0.47810 0.48136 0.48324 0.49221 0.51878 Eigenvalues --- 0.52303 0.53917 0.54452 0.56531 0.59541 Eigenvalues --- 0.62577 0.64160 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.01702439D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37619 0.34070 0.28312 Iteration 1 RMS(Cart)= 0.11197081 RMS(Int)= 0.00116039 Iteration 2 RMS(Cart)= 0.00354815 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28003 -0.00044 0.00238 -0.00546 -0.00308 3.27695 R2 3.23604 0.00040 0.00160 -0.00243 -0.00083 3.23521 R3 2.55494 0.00043 0.00232 -0.00409 -0.00177 2.55317 R4 2.53949 -0.00070 -0.00446 0.00807 0.00361 2.54310 R5 2.65200 -0.00027 -0.00413 0.00769 0.00356 2.65557 R6 1.84706 -0.00085 -0.00365 0.00685 0.00321 1.85026 R7 2.55023 -0.00146 -0.00090 0.00035 -0.00055 2.54968 R8 2.53896 0.00115 0.00317 -0.00496 -0.00179 2.53717 R9 2.73284 -0.00085 -0.00453 0.00784 0.00331 2.73615 R10 2.49590 -0.00008 -0.00036 0.00061 0.00025 2.49614 R11 2.56538 -0.00016 -0.00048 0.00072 0.00024 2.56562 R12 2.50023 -0.00233 -0.00424 0.00619 0.00195 2.50218 R13 2.46499 -0.00061 -0.00174 0.00317 0.00143 2.46643 R14 2.60425 -0.00060 -0.00094 0.00138 0.00043 2.60469 R15 2.19746 -0.00077 -0.00085 0.00136 0.00050 2.19796 R16 2.04507 -0.00033 -0.00055 0.00055 -0.00000 2.04507 R17 2.04277 0.00011 0.00039 -0.00065 -0.00026 2.04251 R18 2.93511 -0.00038 -0.00046 0.00057 0.00011 2.93522 R19 2.06074 0.00072 0.00131 -0.00167 -0.00035 2.06039 R20 2.06145 0.00000 0.00093 -0.00183 -0.00090 2.06055 R21 2.95698 -0.00085 -0.00124 0.00231 0.00106 2.95804 R22 2.87976 -0.00027 0.00019 -0.00130 -0.00111 2.87865 R23 2.89658 0.00007 -0.00010 0.00032 0.00022 2.89680 R24 2.84294 -0.00156 -0.00213 0.00297 0.00084 2.84378 R25 2.06588 -0.00025 0.00074 -0.00155 -0.00082 2.06506 R26 2.06470 -0.00013 -0.00033 0.00045 0.00011 2.06481 R27 2.06468 0.00023 0.00049 -0.00060 -0.00010 2.06458 R28 2.06522 -0.00000 -0.00002 0.00000 -0.00001 2.06521 R29 2.59061 0.00046 0.00020 -0.00019 0.00001 2.59062 R30 2.04249 -0.00017 -0.00035 0.00042 0.00007 2.04256 R31 2.77548 0.00014 0.00007 0.00012 0.00019 2.77568 R32 2.69840 0.00065 0.00144 -0.00201 -0.00057 2.69783 R33 2.65156 -0.00068 -0.00144 0.00204 0.00060 2.65216 R34 2.65105 -0.00106 -0.00170 0.00219 0.00049 2.65154 R35 2.61616 0.00036 -0.00000 0.00038 0.00038 2.61654 R36 2.05012 0.00011 0.00051 -0.00084 -0.00034 2.04979 R37 2.65110 -0.00093 -0.00125 0.00139 0.00014 2.65124 R38 2.04964 -0.00003 0.00017 -0.00039 -0.00022 2.04942 R39 2.64878 -0.00059 -0.00113 0.00152 0.00039 2.64918 R40 2.61779 0.00043 0.00015 0.00017 0.00032 2.61811 R41 2.05010 -0.00013 0.00002 -0.00023 -0.00021 2.04990 R42 2.04887 -0.00002 0.00007 -0.00018 -0.00011 2.04876 R43 2.63728 -0.00035 -0.00057 0.00063 0.00006 2.63734 R44 2.63768 0.00049 -0.00008 0.00056 0.00048 2.63815 R45 2.61933 -0.00023 0.00040 -0.00103 -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 2.04910 0.00003 0.00014 -0.00023 -0.00009 2.04902 A1 1.56606 -0.00086 -0.00163 0.00218 0.00056 1.56662 A2 1.85143 0.00001 0.00578 -0.01063 -0.00484 1.84658 A3 1.91186 0.00096 0.00022 0.00178 0.00200 1.91386 A4 2.11098 -0.00055 -0.00407 0.00643 0.00236 2.11334 A5 2.25945 -0.00040 0.00373 -0.00792 -0.00420 2.25525 A6 1.79268 -0.00212 -0.00226 -0.00035 -0.00261 1.79007 A7 1.78780 -0.00128 -0.00079 -0.00191 -0.00270 1.78510 A8 1.95928 -0.00021 0.00027 -0.00022 0.00006 1.95934 A9 2.00484 0.00218 0.00251 0.00041 0.00292 2.00776 A10 2.12433 -0.00112 -0.00102 -0.00076 -0.00179 2.12254 A11 2.15398 -0.00106 -0.00148 0.00034 -0.00113 2.15285 A12 1.92759 0.00027 0.00031 0.00007 0.00039 1.92798 A13 2.14435 0.00024 0.00036 0.00029 0.00066 2.14501 A14 2.21112 -0.00051 -0.00061 -0.00051 -0.00112 2.21000 A15 1.96289 0.00090 0.00048 0.00126 0.00173 1.96462 A16 1.90130 -0.00030 0.00325 -0.00741 -0.00416 1.89715 A17 1.85918 -0.00036 -0.00247 0.00347 0.00100 1.86018 A18 1.93189 -0.00050 -0.00351 0.00565 0.00214 1.93402 A19 1.91280 -0.00008 0.00072 -0.00145 -0.00073 1.91207 A20 1.89326 0.00034 0.00166 -0.00177 -0.00011 1.89315 A21 1.91753 -0.00021 0.00203 -0.00522 -0.00318 1.91435 A22 1.92691 -0.00100 -0.00369 0.00698 0.00330 1.93021 A23 1.87219 0.00066 -0.00044 0.00025 -0.00020 1.87199 A24 1.90662 0.00120 0.00165 0.00046 0.00211 1.90873 A25 1.91405 -0.00093 -0.00133 0.00134 0.00001 1.91406 A26 1.92636 0.00024 0.00174 -0.00387 -0.00213 1.92423 A27 1.94577 0.00050 -0.00189 0.00274 0.00087 1.94664 A28 1.92958 -0.00067 -0.00432 0.00890 0.00459 1.93417 A29 1.88508 0.00003 0.00182 -0.00364 -0.00184 1.88324 A30 1.91430 -0.00059 -0.00111 -0.00111 -0.00219 1.91210 A31 1.90126 -0.00018 0.00280 -0.00586 -0.00307 1.89819 A32 1.88646 0.00095 0.00298 -0.00142 0.00155 1.88802 A33 1.92482 0.00024 -0.00249 0.00517 0.00268 1.92750 A34 1.92453 0.00013 0.00242 -0.00393 -0.00152 1.92302 A35 1.93084 -0.00018 -0.00034 -0.00003 -0.00037 1.93047 A36 1.89681 -0.00013 0.00082 -0.00163 -0.00081 1.89600 A37 1.89737 -0.00013 -0.00159 0.00232 0.00074 1.89811 A38 1.88861 0.00006 0.00119 -0.00197 -0.00077 1.88784 A39 1.98140 0.00104 0.00089 -0.00093 -0.00005 1.98135 A40 2.13954 0.00151 -0.00133 0.00430 0.00295 2.14248 A41 2.16192 -0.00255 0.00056 -0.00389 -0.00335 2.15858 A42 1.92650 0.00043 0.00051 -0.00002 0.00049 1.92698 A43 2.10697 -0.00019 0.00140 -0.00306 -0.00166 2.10531 A44 2.24943 -0.00023 -0.00192 0.00312 0.00120 2.25063 A45 1.99145 -0.00039 -0.00003 -0.00110 -0.00112 1.99032 A46 2.08814 0.00019 -0.00056 0.00176 0.00120 2.08934 A47 2.20352 0.00020 0.00057 -0.00065 -0.00008 2.20344 A48 2.11405 0.00023 0.00140 -0.00232 -0.00092 2.11312 A49 2.09260 0.00016 -0.00034 0.00114 0.00079 2.09339 A50 2.07654 -0.00039 -0.00106 0.00118 0.00013 2.07667 A51 2.10757 0.00027 0.00063 -0.00066 -0.00003 2.10754 A52 2.09991 -0.00029 -0.00157 0.00227 0.00070 2.10060 A53 2.07559 0.00002 0.00091 -0.00157 -0.00065 2.07493 A54 2.08881 0.00028 0.00145 -0.00222 -0.00076 2.08805 A55 2.09813 0.00019 0.00183 -0.00284 -0.00101 2.09712 A56 2.09621 -0.00047 -0.00329 0.00506 0.00177 2.09799 A57 2.09272 0.00014 0.00087 -0.00128 -0.00041 2.09231 A58 2.09334 0.00056 0.00222 -0.00327 -0.00106 2.09228 A59 2.09712 -0.00070 -0.00308 0.00455 0.00146 2.09858 A60 2.08767 0.00050 0.00240 -0.00359 -0.00119 2.08647 A61 2.09616 -0.00050 -0.00318 0.00486 0.00168 2.09785 A62 2.09935 -0.00000 0.00079 -0.00128 -0.00049 2.09885 A63 2.10863 0.00004 -0.00035 0.00075 0.00040 2.10903 A64 2.08413 -0.00026 -0.00216 0.00353 0.00137 2.08550 A65 2.09038 0.00022 0.00252 -0.00430 -0.00177 2.08861 A66 2.10234 -0.00124 -0.00163 0.00086 -0.00076 2.10158 A67 2.13909 0.00110 0.00072 0.00029 0.00103 2.14012 A68 2.04174 0.00014 0.00082 -0.00110 -0.00027 2.04146 A69 2.09477 0.00007 0.00030 -0.00063 -0.00033 2.09444 A70 2.08760 -0.00008 -0.00167 0.00300 0.00134 2.08894 A71 2.10081 0.00001 0.00136 -0.00238 -0.00102 2.09979 A72 2.06933 0.00005 0.00180 -0.00335 -0.00155 2.06778 A73 2.07681 -0.00009 -0.00033 0.00050 0.00017 2.07698 A74 2.13704 0.00004 -0.00147 0.00285 0.00138 2.13842 A75 2.06227 0.00001 0.00119 -0.00230 -0.00111 2.06117 A76 2.10162 -0.00008 -0.00258 0.00477 0.00219 2.10381 A77 2.11929 0.00007 0.00139 -0.00247 -0.00108 2.11820 A78 2.08234 0.00012 -0.00019 0.00062 0.00043 2.08277 A79 2.11893 0.00003 0.00145 -0.00265 -0.00120 2.11773 A80 2.08191 -0.00015 -0.00125 0.00203 0.00078 2.08268 A81 2.08152 0.00079 0.00132 -0.00132 0.00001 2.08153 A82 2.05348 -0.00041 -0.00069 0.00078 0.00009 2.05357 A83 2.14819 -0.00037 -0.00063 0.00054 -0.00010 2.14809 A84 3.13290 0.00078 0.00648 0.00189 0.00837 3.14127 A85 3.14653 -0.00031 -0.00395 0.00355 -0.00040 3.14613 D1 0.00556 -0.00016 -0.00491 0.00841 0.00350 0.00906 D2 3.12065 -0.00035 0.00168 -0.01249 -0.01085 3.10980 D3 0.00286 0.00014 0.00348 -0.00504 -0.00156 0.00130 D4 -3.11512 0.00008 0.00395 -0.00657 -0.00261 -3.11773 D5 1.27814 -0.00010 -0.04238 0.06762 0.02524 1.30338 D6 -0.82582 -0.00082 -0.04340 0.06595 0.02256 -0.80326 D7 -2.92552 -0.00094 -0.04310 0.06647 0.02336 -2.90215 D8 0.00227 0.00008 0.00150 -0.00189 -0.00039 0.00189 D9 3.10252 0.00011 -0.00108 0.00463 0.00355 3.10607 D10 -0.00351 -0.00008 -0.00134 0.00119 -0.00014 -0.00365 D11 -3.12953 -0.00012 -0.00635 0.01062 0.00428 -3.12524 D12 -3.09917 -0.00011 0.00180 -0.00652 -0.00472 -3.10389 D13 0.05800 -0.00015 -0.00320 0.00291 -0.00029 0.05770 D14 -1.57238 -0.00014 -0.01226 0.02364 0.01138 -1.56100 D15 2.56236 0.00010 -0.01043 0.02088 0.01046 2.57282 D16 0.52341 0.00005 -0.01270 0.02484 0.01215 0.53556 D17 1.51873 -0.00007 -0.01558 0.03196 0.01638 1.53511 D18 -0.62971 0.00016 -0.01375 0.02920 0.01546 -0.61425 D19 -2.66866 0.00011 -0.01601 0.03316 0.01715 -2.65151 D20 -0.00038 -0.00007 -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 -0.00137 -0.00089 -0.00253 D23 -3.13405 -0.00006 -0.00073 0.00030 -0.00043 -3.13447 D24 0.00302 0.00003 0.00052 0.00006 0.00058 0.00360 D25 3.12830 0.00009 0.00577 -0.00981 -0.00403 3.12427 D26 -0.01240 0.00014 0.00489 -0.00932 -0.00443 -0.01683 D27 -3.12709 0.00025 -0.00176 0.01175 0.00996 -3.11713 D28 0.01486 -0.00003 -0.00215 0.00538 0.00322 0.01808 D29 -3.13953 -0.00006 -0.00370 0.00689 0.00319 -3.13634 D30 0.93640 0.00031 -0.01856 0.02551 0.00695 0.94335 D31 3.05258 -0.00029 -0.02078 0.03114 0.01036 3.06294 D32 -1.11728 0.00018 -0.01843 0.02750 0.00907 -1.10821 D33 3.06761 0.00020 -0.01657 0.02092 0.00436 3.07197 D34 -1.09940 -0.00041 -0.01879 0.02656 0.00777 -1.09163 D35 1.01393 0.00007 -0.01645 0.02292 0.00647 1.02041 D36 -1.12808 0.00026 -0.01625 0.02134 0.00509 -1.12299 D37 0.98809 -0.00035 -0.01846 0.02697 0.00851 0.99660 D38 3.10142 0.00012 -0.01612 0.02333 0.00721 3.10864 D39 -1.01899 -0.00061 -0.01551 -0.06966 -0.08516 -1.10415 D40 1.11531 -0.00149 -0.02120 -0.06292 -0.08413 1.03118 D41 -3.10718 -0.00070 -0.01898 -0.06176 -0.08074 3.09527 D42 -3.12947 -0.00049 -0.01678 -0.06788 -0.08466 3.06906 D43 -0.99517 -0.00137 -0.02247 -0.06115 -0.08363 -1.07879 D44 1.06553 -0.00059 -0.02025 -0.05998 -0.08024 0.98530 D45 1.04789 -0.00027 -0.01728 -0.06741 -0.08468 0.96321 D46 -3.10099 -0.00115 -0.02297 -0.06068 -0.08365 3.09854 D47 -1.04029 -0.00036 -0.02075 -0.05951 -0.08026 -1.12055 D48 -0.03503 0.00030 0.01301 0.00758 0.02059 -0.01444 D49 3.11369 0.00066 0.02127 -0.00027 0.02100 3.13469 D50 2.04674 -0.00008 0.01445 0.00222 0.01667 2.06340 D51 -1.08774 0.00029 0.02272 -0.00564 0.01708 -1.07066 D52 -2.13507 0.00097 0.01675 0.00120 0.01794 -2.11713 D53 1.01364 0.00134 0.02501 -0.00666 0.01836 1.03200 D54 1.01238 -0.00042 -0.00838 0.01732 0.00894 1.02132 D55 3.10731 -0.00034 -0.00741 0.01608 0.00867 3.11598 D56 -1.08731 -0.00030 -0.00457 0.01107 0.00650 -1.08081 D57 -1.13069 0.00050 -0.00087 0.00492 0.00404 -1.12665 D58 0.96423 0.00058 0.00010 0.00368 0.00378 0.96801 D59 3.05280 0.00062 0.00293 -0.00133 0.00161 3.05441 D60 3.09096 -0.00019 -0.00549 0.01073 0.00523 3.09620 D61 -1.09730 -0.00012 -0.00452 0.00949 0.00496 -1.09233 D62 0.99127 -0.00007 -0.00169 0.00448 0.00280 0.99407 D63 2.38866 -0.00004 -0.01088 0.00959 -0.00128 2.38738 D64 -0.78220 -0.00018 -0.00362 -0.01342 -0.01703 -0.79923 D65 -1.74189 -0.00027 -0.01688 0.01830 0.00141 -1.74048 D66 1.37044 -0.00041 -0.00962 -0.00472 -0.01434 1.35610 D67 0.32881 -0.00027 -0.01239 0.00978 -0.00262 0.32619 D68 -2.84205 -0.00041 -0.00513 -0.01324 -0.01837 -2.86042 D69 -0.01040 -0.00010 -0.00157 0.00102 -0.00054 -0.01094 D70 -3.13821 -0.00007 0.00011 -0.00063 -0.00052 -3.13872 D71 3.10511 -0.00002 -0.00203 0.00260 0.00058 3.10569 D72 -0.02270 0.00001 -0.00034 0.00095 0.00060 -0.02210 D73 2.86378 0.00005 0.00017 0.00092 0.00108 2.86487 D74 -0.27836 0.00004 -0.00101 0.00273 0.00172 -0.27665 D75 -0.29229 0.00001 -0.00159 0.00264 0.00104 -0.29124 D76 2.84875 -0.00000 -0.00277 0.00444 0.00168 2.85043 D77 3.13095 -0.00001 -0.00243 0.00434 0.00192 3.13287 D78 -0.02779 -0.00005 -0.00448 0.00746 0.00298 -0.02480 D79 -0.01010 -0.00000 -0.00126 0.00255 0.00129 -0.00880 D80 3.11436 -0.00003 -0.00331 0.00567 0.00236 3.11671 D81 -3.13431 0.00002 0.00252 -0.00434 -0.00182 -3.13613 D82 -0.00253 0.00005 0.00395 -0.00666 -0.00271 -0.00523 D83 0.00674 0.00001 0.00137 -0.00258 -0.00121 0.00554 D84 3.13853 0.00004 0.00280 -0.00489 -0.00209 3.13644 D85 0.00678 -0.00001 -0.00013 -0.00010 -0.00023 0.00656 D86 3.13924 -0.00002 -0.00056 0.00056 0.00000 3.13924 D87 -3.11790 0.00002 0.00193 -0.00321 -0.00128 -3.11919 D88 0.01455 0.00001 0.00149 -0.00255 -0.00106 0.01349 D89 3.13828 0.00002 0.00157 -0.00285 -0.00128 3.13700 D90 -0.00003 0.00002 0.00143 -0.00238 -0.00095 -0.00098 D91 0.00581 0.00002 0.00198 -0.00347 -0.00149 0.00432 D92 -3.13249 0.00002 0.00183 -0.00300 -0.00117 -3.13366 D93 -3.14158 -0.00001 -0.00146 0.00283 0.00137 -3.14021 D94 0.00472 -0.00003 -0.00241 0.00413 0.00172 0.00644 D95 -0.00328 -0.00001 -0.00132 0.00236 0.00104 -0.00223 D96 -3.14016 -0.00004 -0.00227 0.00366 0.00139 -3.13877 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13189 -0.00003 -0.00150 0.00242 0.00092 -3.13098 D99 3.13674 0.00002 0.00085 -0.00115 -0.00030 3.13644 D100 0.00498 -0.00001 -0.00056 0.00113 0.00057 0.00556 D101 -3.12900 0.00008 0.00324 -0.00348 -0.00024 -3.12924 D102 0.01355 0.00015 0.00027 0.00289 0.00317 0.01672 D103 0.00585 -0.00026 -0.00458 0.00395 -0.00062 0.00523 D104 -3.13477 -0.00018 -0.00754 0.01033 0.00279 -3.13199 D105 -0.01413 0.00041 -0.00002 0.00421 0.00420 -0.00994 D106 3.12897 -0.00012 -0.00410 0.00470 0.00060 3.12957 D107 3.13435 0.00076 0.00800 -0.00340 0.00460 3.13895 D108 -0.00573 0.00024 0.00392 -0.00291 0.00101 -0.00473 D109 3.13856 0.00012 0.00233 -0.00239 -0.00006 3.13850 D110 -0.00224 0.00010 0.00225 -0.00261 -0.00035 -0.00259 D111 -0.00401 0.00004 0.00533 -0.00881 -0.00349 -0.00749 D112 3.13838 0.00002 0.00525 -0.00903 -0.00378 3.13461 D113 3.14050 0.00008 0.00096 -0.00029 0.00067 3.14117 D114 0.00165 -0.00007 -0.00150 0.00173 0.00023 0.00188 D115 -0.00190 0.00011 0.00103 -0.00007 0.00097 -0.00093 D116 -3.14074 -0.00005 -0.00143 0.00195 0.00052 -3.14022 D117 0.00214 -0.00014 -0.00178 0.00119 -0.00059 0.00156 D118 -3.13731 -0.00025 -0.00257 0.00088 -0.00169 -3.13900 D119 3.14095 0.00002 0.00071 -0.00084 -0.00013 3.14082 D120 0.00151 -0.00009 -0.00008 -0.00116 -0.00124 0.00027 D121 -3.13836 -0.00056 -0.00476 0.00082 -0.00394 3.14088 D122 0.00174 -0.00004 -0.00074 0.00034 -0.00040 0.00134 D123 0.00113 -0.00045 -0.00398 0.00112 -0.00286 -0.00173 D124 3.14124 0.00007 0.00004 0.00064 0.00068 -3.14127 Item Value Threshold Converged? Maximum Force 0.002553 0.000002 NO RMS Force 0.000549 0.000001 NO Maximum Displacement 0.431236 0.000006 NO RMS Displacement 0.112361 0.000004 NO Predicted change in Energy=-3.127749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966237 7.960212 6.720479 2 9 0 -1.991622 10.791183 2.765281 3 9 0 2.433468 9.303979 0.014320 4 8 0 1.082625 8.468866 4.538139 5 7 0 1.101465 11.271220 5.062878 6 7 0 2.120727 11.029668 5.913279 7 7 0 2.669502 12.683316 4.474467 8 7 0 -0.487956 7.384971 6.509727 9 7 0 3.767184 4.148687 11.948261 10 6 0 3.034599 11.898865 5.520699 11 6 0 1.444533 12.253316 4.214112 12 6 0 -0.116726 10.490373 5.115068 13 6 0 -0.054453 9.227721 4.212618 14 6 0 -1.356456 8.382127 4.412647 15 6 0 -1.394087 7.175121 3.468420 16 6 0 -1.474866 7.911255 5.837032 17 6 0 -2.185459 7.242208 8.064279 18 6 0 -0.864480 7.009215 7.781285 19 6 0 2.981904 4.637766 11.243306 20 6 0 0.123322 6.403362 8.683857 21 6 0 -0.116435 6.311863 10.063660 22 6 0 0.814922 5.730155 10.907069 23 6 0 2.015506 5.233493 10.377673 24 6 0 2.271527 5.323980 9.002338 25 6 0 1.329589 5.904910 8.168831 26 6 0 0.083698 9.646070 2.754403 27 6 0 1.209622 9.276719 2.017089 28 6 0 1.333449 9.674319 0.695386 29 6 0 0.370429 10.436187 0.053242 30 6 0 -0.758881 10.807932 0.774615 31 6 0 -0.881303 10.410555 2.096153 32 1 0 3.995163 11.973584 6.013547 33 1 0 0.778362 12.628243 3.449989 34 1 0 0.875327 8.029086 5.388017 35 1 0 -2.211998 9.025962 4.194237 36 1 0 -2.737509 7.015765 8.965530 37 1 0 -1.031194 6.710743 10.488733 38 1 0 0.620627 5.666505 11.972131 39 1 0 3.198889 4.937386 8.593382 40 1 0 1.521219 5.967000 7.103551 41 1 0 1.981561 8.675897 2.481667 42 1 0 0.499724 10.728424 -0.982854 43 1 0 -1.546023 11.401700 0.323460 44 1 0 -0.953598 11.128818 4.830788 45 1 0 -0.249263 10.189668 6.154767 46 1 0 -0.523712 6.535218 3.632302 47 1 0 -2.297827 6.586978 3.644373 48 1 0 -1.398217 7.502416 2.425729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960632 0.000000 3 F 8.714074 5.418577 0.000000 4 O 4.627593 4.241129 4.794490 0.000000 5 N 5.500601 3.882857 5.579625 2.851121 0.000000 6 N 5.995860 5.184417 6.154147 3.086482 1.349231 7 N 7.688553 5.312961 5.600763 4.503756 2.190658 8 N 2.552880 5.280546 7.376152 2.743850 4.441009 9 N 9.337900 12.712738 13.068083 8.987809 10.258899 10 C 7.277533 5.837994 6.116780 4.067003 2.083397 11 C 6.645865 4.005509 5.226359 3.815499 1.342615 12 C 4.135066 3.021129 5.824831 2.420285 1.447907 13 C 4.046534 2.879552 4.880704 1.405265 2.496994 14 C 2.845258 2.986771 5.878658 2.443847 3.848510 15 C 3.696473 3.731937 5.577904 2.992019 5.054513 16 C 1.734088 4.242249 7.149737 2.922125 4.304203 17 C 1.711999 6.380609 9.507219 4.961726 6.003766 18 C 2.539111 6.382322 8.744607 4.054602 5.423962 19 C 8.177712 11.596439 12.172282 7.952600 9.259397 20 C 3.977940 7.665214 9.429275 4.730069 6.145266 21 C 4.692045 8.766240 10.790922 6.051594 7.147469 22 C 6.066123 9.988964 11.577733 6.937973 8.058540 23 C 6.754838 10.241753 11.141932 6.740776 8.095472 24 C 6.292119 9.325536 9.831129 5.588637 7.228972 25 C 4.977560 8.006526 8.903273 4.451605 6.204536 26 C 5.279582 2.370306 3.625810 2.359106 3.001003 27 C 6.425953 3.619579 2.347259 2.650368 3.642330 28 C 7.597842 4.072830 1.345750 4.035193 4.656060 29 C 7.855943 3.613926 2.353622 4.948927 5.131096 30 C 6.952355 2.341513 3.609850 4.798593 4.697311 31 C 5.633430 1.351081 4.067707 3.686525 3.670637 32 H 8.066474 6.913096 6.749549 4.789859 3.125791 33 H 6.819725 3.393586 5.059044 4.310112 2.132445 34 H 4.066671 4.767317 5.738447 0.979118 3.266234 35 H 2.843695 2.281772 6.255346 3.359043 4.095700 36 H 2.446334 7.297480 10.587686 6.025506 6.933780 37 H 4.416480 8.787726 11.333229 6.555059 7.401762 38 H 6.760661 10.855978 12.629603 7.958072 8.909647 39 H 7.117163 9.755773 9.656776 5.778834 7.548582 40 H 4.925129 7.377898 7.888271 3.610130 5.698709 41 H 6.554421 4.510105 2.585828 2.253891 3.764694 42 H 8.889164 4.501029 2.600532 5.993892 6.099804 43 H 7.401534 2.556125 4.509141 5.768433 5.430313 44 H 4.202584 2.336195 6.164464 3.362617 2.073025 45 H 3.559839 3.858270 6.759185 2.710825 2.046079 46 H 4.187287 4.584727 5.431458 2.672051 5.207443 47 H 3.434380 4.306031 6.553208 3.970866 5.958982 48 H 4.594903 3.359079 4.872611 3.398659 5.235155 6 7 8 9 10 6 N 0.000000 7 N 2.259621 0.000000 8 N 4.521592 6.494943 0.000000 9 N 9.299447 11.397473 7.626100 0.000000 10 C 1.320903 1.357667 5.810491 10.095320 0.000000 11 C 2.200392 1.324097 5.718841 11.441013 2.088328 12 C 2.436017 3.603115 3.424384 10.099221 3.475519 13 C 3.297070 4.407906 2.976636 10.012076 4.288161 14 C 4.620841 5.891722 2.479184 10.047844 5.733810 15 C 5.760971 6.918461 3.180355 10.378137 6.792559 16 C 4.760105 6.465674 1.305176 8.887245 6.027966 17 C 6.124940 8.127918 2.306193 7.751719 7.443336 18 C 5.344619 7.457848 1.378341 6.855554 6.649943 19 C 8.367031 10.518824 6.480264 1.163110 9.245245 20 C 5.750516 7.977457 2.462531 5.386800 6.977224 21 C 6.669950 8.921656 3.730955 4.828410 7.860159 22 C 7.397831 9.652165 4.875708 3.507274 8.484865 23 C 7.316935 9.527614 5.084997 2.590738 8.309990 24 C 6.489984 8.649846 4.251534 3.506674 7.478850 25 C 5.654782 7.835208 2.871703 4.828072 6.771053 26 C 4.005288 4.343946 4.420613 11.327680 4.629826 27 C 4.368437 4.446894 5.161810 11.465863 4.741463 28 C 5.448228 5.012041 6.508855 12.770390 5.579082 29 C 6.144574 5.466493 7.192561 13.876673 6.255422 30 C 5.894674 5.381430 6.684428 13.772479 6.173001 31 C 4.895502 4.840458 5.365493 12.565168 5.410810 32 H 2.101081 2.151712 6.434277 9.823534 1.082204 33 H 3.228805 2.151511 6.201408 12.371603 3.148084 34 H 3.290959 5.071045 1.879270 8.152124 4.433424 35 H 5.073702 6.106047 3.320643 10.939073 6.126977 36 H 7.002150 9.029205 3.350787 7.708946 8.308354 37 H 7.037222 9.248685 4.072122 5.631943 8.254008 38 H 8.229430 10.471318 5.832662 3.493589 9.289271 39 H 6.742498 8.788922 4.891331 3.492881 7.611213 40 H 5.235147 7.303393 2.529833 5.641085 6.323192 41 H 4.163600 4.528126 4.897987 10.644270 4.553254 42 H 7.090491 6.189660 8.263956 14.872222 7.077551 43 H 6.695486 6.053433 7.451410 14.695998 6.945542 44 H 3.260843 3.958571 4.129413 11.030251 4.120032 45 H 2.526018 4.190570 2.837128 9.283850 3.755948 46 H 5.691748 6.978894 3.000489 9.657250 6.707929 47 H 6.664011 7.907512 3.481764 10.568073 7.757029 48 H 6.081733 6.898217 4.185858 11.340523 6.968318 11 12 13 14 15 11 C 0.000000 12 C 2.521353 0.000000 13 C 3.376565 1.553250 0.000000 14 C 4.782370 2.544607 1.565328 0.000000 15 C 5.865312 3.915865 2.561565 1.532920 0.000000 16 C 5.478162 3.002936 2.527722 1.504863 2.481681 17 C 7.287787 4.850574 4.828948 3.914214 4.663978 18 C 6.749583 4.448180 4.279404 3.670783 4.348427 19 C 10.477103 9.022738 8.928478 8.916249 9.275576 20 C 7.479719 5.431163 5.291559 4.934419 5.486249 21 C 8.482612 6.476766 6.537642 6.144720 6.773094 22 C 9.367162 7.554794 7.602925 7.343388 7.893108 23 C 9.359136 7.737972 7.631939 7.540926 7.945630 24 C 8.463258 6.892476 6.602333 6.601498 6.891132 25 C 7.480326 5.695943 5.348670 5.240263 5.579042 26 C 3.283345 2.515106 1.523316 2.534042 2.966354 27 C 3.707051 3.581848 2.533897 3.622672 3.647242 28 C 4.364057 4.722557 3.807445 4.766905 4.623328 29 C 4.665671 5.085503 4.352162 5.119151 5.040983 30 C 4.332933 4.399176 3.848786 4.413265 4.566989 31 C 3.645687 3.115253 2.561679 3.115516 3.551633 32 H 3.133996 4.462601 5.213684 6.640878 7.651597 33 H 1.080850 2.853798 3.583118 4.849089 5.869958 34 H 4.421105 2.667696 1.919057 2.461064 3.092628 35 H 4.877133 2.717093 2.167036 1.092785 2.149744 36 H 8.215680 5.810977 5.889119 4.950050 5.661131 37 H 8.730419 6.633108 6.832190 6.310161 7.045008 38 H 10.210376 8.416217 8.564347 8.272198 8.868377 39 H 8.705091 7.343543 6.941347 7.077849 7.236582 40 H 6.918997 5.205558 4.633847 4.621127 4.813808 41 H 4.010946 3.824910 2.728745 3.867472 3.823743 42 H 5.497855 6.133624 5.436189 6.169437 6.002193 43 H 4.980547 5.082609 4.698565 5.086768 5.270467 44 H 2.719526 1.090313 2.191978 2.807392 4.204973 45 H 3.300565 1.090396 2.176060 2.743731 4.196972 46 H 6.075289 4.243522 2.794019 2.171054 1.092651 47 H 6.814488 4.707083 3.511289 2.167714 1.092528 48 H 5.818126 4.219319 2.824066 2.173357 1.092860 16 17 18 19 20 16 C 0.000000 17 C 2.431706 0.000000 18 C 2.228535 1.370896 0.000000 19 C 7.733454 6.602345 5.692453 0.000000 20 C 3.596159 2.533379 1.468825 4.223694 0.000000 21 C 4.718874 3.023892 2.501021 3.714009 1.403464 22 C 5.975416 4.401141 3.771858 2.449934 2.423672 23 C 6.322225 5.199504 4.264826 1.427632 2.796063 24 C 5.545143 4.942092 3.763712 2.448971 2.425135 25 C 4.162652 3.762294 2.486688 3.713246 1.403134 26 C 3.865399 6.254791 5.755137 10.273470 6.758340 27 C 4.864457 7.227331 6.532185 10.477784 7.340438 28 C 6.118133 8.520473 7.883124 11.804358 8.716607 29 C 6.575152 8.995042 8.543523 12.870859 9.529547 30 C 5.876346 8.239461 7.970874 12.714476 9.095858 31 C 4.537951 6.881699 6.624963 11.485637 7.775906 32 H 6.815783 8.049317 7.168402 9.065942 7.290342 33 H 5.746737 7.686695 7.282344 11.377131 8.159142 34 H 2.395601 4.141251 3.129664 7.086827 3.751140 35 H 2.117714 4.261421 4.330126 9.793991 5.699864 36 H 3.490511 1.080875 2.216013 6.599607 2.939172 37 H 4.824561 2.737291 2.728947 4.579472 2.164478 38 H 6.860717 5.062437 4.644524 2.676774 3.406320 39 H 6.187515 5.880761 4.632812 2.675621 3.408281 40 H 3.789555 4.035916 2.690185 4.586723 2.154506 41 H 4.877504 7.112318 6.242094 9.699149 6.861824 42 H 7.638475 10.060543 9.617885 13.882951 10.596846 43 H 6.525929 8.810818 8.682026 13.619689 9.882628 44 H 3.411299 5.203718 5.067988 9.936917 6.191594 45 H 2.606574 4.010313 3.624822 8.194954 4.568504 46 H 2.767491 4.785776 4.189852 8.591684 5.094531 47 H 2.690488 4.469622 4.398501 9.456149 5.593932 48 H 3.436570 5.699184 5.404637 10.253844 6.533542 21 22 23 24 25 21 C 0.000000 22 C 1.384611 0.000000 23 C 2.409701 1.402974 0.000000 24 C 2.793686 2.432011 1.401885 0.000000 25 C 2.418052 2.791661 2.408375 1.385446 0.000000 26 C 8.036307 9.073867 9.017593 7.905932 6.698101 27 C 8.677333 9.579439 9.321829 8.096017 7.016226 28 C 10.058470 10.959187 10.673932 9.423953 8.370235 29 C 10.837691 11.838491 11.677679 10.480227 9.344262 30 C 10.339910 11.442347 11.445101 10.341786 9.114591 31 C 8.992523 10.120058 10.187103 9.138325 7.878217 32 H 8.084785 8.546398 8.270035 7.491397 6.969889 33 H 9.189013 10.158396 10.208118 9.295718 8.232529 34 H 5.078788 5.979019 5.831983 4.725494 3.528655 35 H 6.797636 8.067633 8.395803 7.544833 6.170997 36 H 2.927694 4.247603 5.268946 5.287148 4.290689 37 H 1.084701 2.131831 3.387770 3.878201 3.406554 38 H 2.145230 1.084509 2.162287 3.415035 3.876153 39 H 3.878437 3.415396 2.161427 1.084758 2.147237 40 H 3.400454 3.875784 3.391494 2.140521 1.084158 41 H 8.214430 9.001436 8.613839 7.337478 6.359817 42 H 11.912646 12.901640 12.710368 11.491361 10.378261 43 H 11.082493 12.237371 12.321464 11.262117 10.001684 44 H 7.161484 8.318318 8.621971 7.842156 6.606413 45 H 5.507673 6.603342 6.893895 6.175594 4.990830 46 H 6.448110 7.440585 7.324080 6.173957 4.940860 47 H 6.785381 7.947962 8.110123 7.154156 5.839013 48 H 7.835711 8.942707 8.946224 7.839923 6.555621 26 27 28 29 30 26 C 0.000000 27 C 1.395621 0.000000 28 C 2.408781 1.385755 0.000000 29 C 2.828916 2.430083 1.385712 0.000000 30 C 2.445286 2.786281 2.381009 1.390653 0.000000 31 C 1.396050 2.379874 2.722006 2.396033 1.385409 32 H 5.598116 5.568123 6.376063 7.143354 7.169804 33 H 3.140024 3.670409 4.076963 4.063177 3.582496 34 H 3.190179 3.609917 4.993741 5.874426 5.628153 35 H 2.779906 4.063291 5.023198 5.079911 4.120774 36 H 7.311349 8.304974 9.593534 10.039295 9.240487 37 H 8.347395 9.130950 10.501617 11.168838 10.546336 38 H 10.054440 10.605821 11.988981 12.840264 12.398456 39 H 8.122180 8.126170 9.396635 10.543765 10.548004 40 H 5.875127 6.076465 7.405677 8.426435 8.287878 41 H 2.148838 1.082917 2.146554 3.404646 3.869060 42 H 3.913011 3.407501 2.150053 1.084258 2.163124 43 H 3.412873 3.870077 3.378392 2.162874 1.084293 44 H 2.754252 4.003336 4.944462 5.005770 4.073503 45 H 3.459601 4.481317 5.707487 6.137866 5.439485 46 H 3.288929 3.623422 4.682785 5.369052 5.145655 47 H 3.977657 4.710091 5.604852 5.901883 5.331071 48 H 2.626662 3.180560 3.895286 4.166992 3.749849 31 32 33 34 35 31 C 0.000000 32 H 6.447399 0.000000 33 H 3.083099 4.165119 0.000000 34 H 4.426456 5.067912 4.991753 0.000000 35 H 2.844258 7.108250 4.740526 3.456942 0.000000 36 H 7.884063 8.866964 8.618727 5.184400 5.204065 37 H 9.173139 8.543363 9.372044 5.602692 6.809936 38 H 11.058787 9.309752 11.005344 6.999802 8.933385 39 H 9.424305 7.536424 9.563615 5.023138 8.083726 40 H 7.112758 6.586924 7.633643 2.759064 5.635448 41 H 3.369517 5.234836 4.243392 3.176317 4.543278 42 H 3.389478 7.919479 4.830844 6.929322 6.087207 43 H 2.136974 7.962969 4.084404 6.548831 4.590268 44 H 2.828314 5.157789 2.674802 3.641951 2.531950 45 H 4.113468 4.606240 3.783977 2.553570 3.008359 46 H 4.184001 7.460990 6.233264 2.696569 3.061027 47 H 4.361567 8.615697 6.782153 3.897291 2.501671 48 H 2.972052 7.870980 5.662218 3.771145 2.472054 36 37 38 39 40 36 H 0.000000 37 H 2.307530 0.000000 38 H 4.705021 2.453450 0.000000 39 H 6.300712 4.962938 4.312191 0.000000 40 H 4.764834 4.304350 4.960286 2.468659 0.000000 41 H 8.189392 8.777906 10.048756 7.267146 5.376974 42 H 11.101075 12.250828 13.909324 11.511990 9.439521 43 H 9.764294 11.207270 13.163524 11.519251 9.214856 44 H 6.098822 7.178980 9.127641 8.350694 6.159102 45 H 4.915833 5.612272 7.420070 6.739663 4.676080 46 H 5.794406 6.877426 8.462678 6.404931 4.068683 47 H 5.356481 6.961676 8.872215 7.578109 5.189932 48 H 6.693245 8.110085 9.928751 8.108804 5.723864 41 42 43 44 45 41 H 0.000000 42 H 4.290876 0.000000 43 H 4.952949 2.518896 0.000000 44 H 4.488914 6.005905 4.554277 0.000000 45 H 4.556286 7.197005 6.095469 1.769467 0.000000 46 H 3.490395 6.319024 5.972956 4.766795 4.448950 47 H 4.901900 6.810954 5.897051 4.882913 4.845417 48 H 3.578140 5.062386 4.432358 4.374104 4.737842 46 47 48 46 H 0.000000 47 H 1.774911 0.000000 48 H 1.776527 1.769863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2282827 0.0720770 0.0654492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2349922430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.032821 -0.002452 -0.000523 Rot= 0.999999 -0.000201 -0.000497 0.000952 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3544 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1443 989. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75115767 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 -0.000539015 0.000994382 -0.000259384 2 9 -0.000880789 0.000614261 0.000641463 3 9 -0.001760388 0.000575954 0.000839865 4 8 -0.002856226 0.000493479 0.000478075 5 7 -0.000632819 -0.001785421 0.001482020 6 7 -0.000285874 -0.000921544 0.000417007 7 7 -0.001680894 -0.000548407 -0.000536788 8 7 -0.000549408 0.001032833 0.000652203 9 7 -0.000866611 0.000735016 -0.000847424 10 6 -0.001589879 0.000306142 -0.000941897 11 6 0.002598063 0.001966898 0.000338724 12 6 0.001843197 -0.000003271 -0.000411225 13 6 0.001068977 -0.000257907 0.000369377 14 6 0.000795672 -0.000002602 0.000321536 15 6 -0.000157696 -0.000352794 0.000298714 16 6 0.000657315 -0.000744351 -0.000695588 17 6 -0.000045679 -0.000266617 -0.000062758 18 6 0.000512324 -0.000025136 -0.000289438 19 6 0.001351612 -0.001295109 0.001491143 20 6 0.000503972 -0.000068069 0.000161242 21 6 0.000644978 -0.000388118 -0.000969187 22 6 0.000379608 0.000014811 -0.001250034 23 6 0.000085832 0.000151624 0.000037794 24 6 -0.001296887 0.000429355 0.000824988 25 6 -0.000795434 0.000214368 0.000249066 26 6 0.000086033 -0.000127552 -0.000833489 27 6 -0.000261808 0.000010487 0.000348542 28 6 0.001777257 -0.000435968 -0.001097473 29 6 0.000039802 -0.000112583 -0.000012430 30 6 0.000089824 -0.000121532 0.000231847 31 6 0.000883243 0.000069550 -0.000457426 32 1 -0.000220851 -0.000027492 -0.000150347 33 1 0.000194196 0.000021117 -0.000429055 34 1 0.001378177 -0.000532771 -0.000854754 35 1 -0.000258635 0.000422671 -0.000149265 36 1 0.000183095 -0.000091276 -0.000135522 37 1 -0.000184184 0.000253329 -0.000137609 38 1 0.000451090 -0.000186173 0.000083568 39 1 0.000063777 -0.000017204 0.000397797 40 1 -0.000324791 0.000334965 -0.000145368 41 1 -0.000034621 0.000240541 0.000225001 42 1 0.000216216 -0.000100833 0.000114249 43 1 -0.000166949 0.000016087 0.000138702 44 1 -0.000469706 0.000296504 -0.000642077 45 1 -0.000032008 -0.000397913 0.000852084 46 1 0.000157179 0.000218008 0.000016691 47 1 -0.000151472 -0.000390060 0.000068371 48 1 0.000081185 -0.000211678 0.000228473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856226 RMS 0.000733087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785091 RMS 0.000532068 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= -5.30D-05 DEPred=-3.13D-04 R= 1.69D-01 Trust test= 1.69D-01 RLast= 2.64D-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 0.05647 Eigenvalues --- 0.05903 0.06638 0.07281 0.09585 0.12592 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 0.18756 0.20273 0.21905 0.22070 Eigenvalues --- 0.22295 0.22707 0.23226 0.23518 0.23697 Eigenvalues --- 0.23730 0.24312 0.24617 0.24934 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25160 Eigenvalues --- 0.26200 0.27371 0.28105 0.29171 0.29311 Eigenvalues --- 0.30513 0.31221 0.33509 0.34255 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 --- 0.35592 0.35702 0.35845 0.35872 0.35971 Eigenvalues --- 0.36304 0.39546 0.41169 0.41736 0.42472 Eigenvalues --- 0.42950 0.43064 0.44679 0.45513 0.46391 Eigenvalues --- 0.46745 0.46818 0.47005 0.47054 0.47658 Eigenvalues --- 0.47852 0.48140 0.48388 0.49431 0.52166 Eigenvalues --- 0.52293 0.53956 0.54445 0.56759 0.59707 Eigenvalues --- 0.63145 0.64104 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.41564467D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31285 0.23380 0.17289 0.28046 Iteration 1 RMS(Cart)= 0.06404964 RMS(Int)= 0.00034471 Iteration 2 RMS(Cart)= 0.00111921 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27695 0.00014 0.00397 0.00000 0.00397 3.28092 R2 3.23521 0.00050 0.00194 0.00000 0.00194 3.23715 R3 2.55317 0.00121 0.00315 0.00000 0.00315 2.55633 R4 2.54310 -0.00202 -0.00617 0.00000 -0.00617 2.53693 R5 2.65557 -0.00126 -0.00586 0.00000 -0.00586 2.64970 R6 1.85026 -0.00079 -0.00506 0.00000 -0.00506 1.84520 R7 2.54968 -0.00106 -0.00050 0.00000 -0.00050 2.54918 R8 2.53717 0.00156 0.00394 0.00000 0.00394 2.54112 R9 2.73615 -0.00190 -0.00603 0.00000 -0.00603 2.73012 R10 2.49614 -0.00010 -0.00048 0.00000 -0.00048 2.49567 R11 2.56562 -0.00037 -0.00057 0.00000 -0.00057 2.56505 R12 2.50218 -0.00279 -0.00500 0.00000 -0.00500 2.49718 R13 2.46643 -0.00076 -0.00236 0.00000 -0.00236 2.46407 R14 2.60469 -0.00086 -0.00106 0.00000 -0.00106 2.60363 R15 2.19796 -0.00141 -0.00107 0.00000 -0.00107 2.19689 R16 2.04507 -0.00027 -0.00050 0.00000 -0.00050 2.04457 R17 2.04251 0.00019 0.00049 0.00000 0.00049 2.04300 R18 2.93522 -0.00089 -0.00038 0.00000 -0.00038 2.93484 R19 2.06039 0.00070 0.00134 0.00000 0.00134 2.06173 R20 2.06055 0.00093 0.00137 0.00000 0.00137 2.06192 R21 2.95804 -0.00101 -0.00137 0.00000 -0.00137 2.95667 R22 2.87865 0.00004 0.00073 0.00000 0.00073 2.87938 R23 2.89680 0.00021 -0.00022 0.00000 -0.00022 2.89658 R24 2.84378 -0.00120 -0.00208 0.00000 -0.00208 2.84170 R25 2.06506 0.00048 0.00122 0.00000 0.00122 2.06628 R26 2.06481 0.00000 -0.00037 0.00000 -0.00037 2.06444 R27 2.06458 0.00035 0.00051 0.00000 0.00051 2.06509 R28 2.06521 -0.00028 -0.00001 0.00000 -0.00001 2.06519 R29 2.59062 0.00015 0.00010 0.00000 0.00010 2.59072 R30 2.04256 -0.00019 -0.00036 0.00000 -0.00036 2.04220 R31 2.77568 -0.00013 -0.00004 0.00000 -0.00004 2.77564 R32 2.69783 0.00095 0.00163 0.00000 0.00163 2.69946 R33 2.65216 -0.00105 -0.00165 0.00000 -0.00165 2.65051 R34 2.65154 -0.00141 -0.00180 0.00000 -0.00180 2.64974 R35 2.61654 0.00024 -0.00023 0.00000 -0.00023 2.61630 R36 2.04979 0.00020 0.00065 0.00000 0.00065 2.05044 R37 2.65124 -0.00107 -0.00120 0.00000 -0.00120 2.65004 R38 2.04942 0.00001 0.00028 0.00000 0.00028 2.04971 R39 2.64918 -0.00079 -0.00125 0.00000 -0.00125 2.64793 R40 2.61811 0.00038 -0.00006 0.00000 -0.00006 2.61805 R41 2.04990 -0.00009 0.00015 0.00000 0.00015 2.05004 R42 2.04876 0.00010 0.00013 0.00000 0.00013 2.04889 R43 2.63734 -0.00052 -0.00057 0.00000 -0.00057 2.63677 R44 2.63815 -0.00004 -0.00040 0.00000 -0.00041 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 0.00224 2.09936 A56 2.09799 -0.00073 -0.00401 0.00000 -0.00401 2.09398 A57 2.09231 0.00037 0.00105 0.00000 0.00105 2.09336 A58 2.09228 0.00066 0.00259 0.00000 0.00259 2.09487 A59 2.09858 -0.00104 -0.00363 0.00000 -0.00363 2.09495 A60 2.08647 0.00073 0.00285 0.00000 0.00285 2.08932 A61 2.09785 -0.00076 -0.00385 0.00000 -0.00385 2.09399 A62 2.09885 0.00003 0.00101 0.00000 0.00101 2.09986 A63 2.10903 -0.00007 -0.00055 0.00000 -0.00055 2.10848 A64 2.08550 -0.00043 -0.00273 0.00000 -0.00273 2.08276 A65 2.08861 0.00050 0.00330 0.00000 0.00330 2.09191 A66 2.10158 -0.00030 -0.00091 0.00000 -0.00091 2.10068 A67 2.14012 -0.00006 -0.00011 0.00000 -0.00010 2.14002 A68 2.04146 0.00036 0.00095 0.00000 0.00095 2.04242 A69 2.09444 -0.00006 0.00043 0.00000 0.00043 2.09487 A70 2.08894 -0.00018 -0.00231 0.00000 -0.00230 2.08664 A71 2.09979 0.00024 0.00188 0.00000 0.00188 2.10167 A72 2.06778 0.00032 0.00255 0.00000 0.00255 2.07033 A73 2.07698 -0.00017 -0.00040 0.00000 -0.00040 2.07658 A74 2.13842 -0.00014 -0.00215 0.00000 -0.00215 2.13627 A75 2.06117 0.00009 0.00175 0.00000 0.00175 2.06291 A76 2.10381 -0.00029 -0.00364 0.00000 -0.00364 2.10018 A77 2.11820 0.00020 0.00189 0.00000 0.00189 2.12009 A78 2.08277 -0.00000 -0.00046 0.00000 -0.00046 2.08231 A79 2.11773 0.00021 0.00203 0.00000 0.00203 2.11977 A80 2.08268 -0.00021 -0.00157 0.00000 -0.00157 2.08111 A81 2.08153 0.00019 0.00109 0.00000 0.00110 2.08262 A82 2.05357 0.00005 -0.00059 0.00000 -0.00059 2.05298 A83 2.14809 -0.00024 -0.00051 0.00000 -0.00051 2.14758 A84 3.14127 0.00004 -0.00154 0.00000 -0.00154 3.13973 A85 3.14613 -0.00029 -0.00200 0.00000 -0.00200 3.14414 D1 0.00906 -0.00041 -0.00575 0.00000 -0.00575 0.00331 D2 3.10980 0.00004 0.00800 0.00000 0.00801 3.11781 D3 0.00130 0.00033 0.00346 0.00000 0.00346 0.00476 D4 -3.11773 0.00017 0.00487 0.00000 0.00486 -3.11287 D5 1.30338 -0.00020 -0.05208 0.00000 -0.05208 1.25129 D6 -0.80326 0.00085 -0.05194 0.00000 -0.05194 -0.85520 D7 -2.90215 -0.00009 -0.05163 0.00000 -0.05163 -2.95378 D8 0.00189 0.00006 0.00143 0.00000 0.00143 0.00332 D9 3.10607 0.00009 -0.00319 0.00000 -0.00321 3.10286 D10 -0.00365 -0.00001 -0.00110 0.00000 -0.00110 -0.00475 D11 -3.12524 -0.00020 -0.00807 0.00000 -0.00807 -3.13331 D12 -3.10389 -0.00003 0.00441 0.00000 0.00440 -3.09949 D13 0.05770 -0.00022 -0.00257 0.00000 -0.00257 0.05513 D14 -1.56100 -0.00005 -0.01751 0.00000 -0.01751 -1.57852 D15 2.57282 0.00010 -0.01569 0.00000 -0.01569 2.55713 D16 0.53556 -0.00007 -0.01864 0.00000 -0.01864 0.51691 D17 1.53511 -0.00001 -0.02342 0.00000 -0.02342 1.51169 D18 -0.61425 0.00014 -0.02160 0.00000 -0.02160 -0.63585 D19 -2.65151 -0.00003 -0.02455 0.00000 -0.02455 -2.67606 D20 0.00043 -0.00010 -0.00136 0.00000 -0.00137 -0.00093 D21 3.13257 0.00002 -0.00028 0.00000 -0.00028 3.13229 D22 -0.00253 0.00010 0.00073 0.00000 0.00073 -0.00179 D23 -3.13447 -0.00003 -0.00038 0.00000 -0.00038 -3.13486 D24 0.00360 -0.00005 0.00024 0.00000 0.00024 0.00384 D25 3.12427 0.00015 0.00753 0.00000 0.00753 3.13180 D26 -0.01683 0.00037 0.00637 0.00000 0.00636 -0.01046 D27 -3.11713 -0.00009 -0.00744 0.00000 -0.00743 -3.12457 D28 0.01808 -0.00011 -0.00365 0.00000 -0.00365 0.01442 D29 -3.13634 -0.00015 -0.00497 0.00000 -0.00496 -3.14130 D30 0.94335 -0.00005 -0.02293 0.00000 -0.02293 0.92042 D31 3.06294 -0.00052 -0.02577 0.00000 -0.02577 3.03717 D32 -1.10821 0.00011 -0.02368 0.00000 -0.02368 -1.13189 D33 3.07197 0.00006 -0.01928 0.00000 -0.01928 3.05269 D34 -1.09163 -0.00041 -0.02211 0.00000 -0.02211 -1.11374 D35 1.02041 0.00022 -0.02002 0.00000 -0.02002 1.00038 D36 -1.12299 -0.00002 -0.01944 0.00000 -0.01944 -1.14242 D37 0.99660 -0.00048 -0.02227 0.00000 -0.02227 0.97433 D38 3.10864 0.00014 -0.02018 0.00000 -0.02018 3.08845 D39 -1.10415 0.00084 0.04886 0.00000 0.04886 -1.05529 D40 1.03118 0.00084 0.04445 0.00000 0.04445 1.07563 D41 3.09527 0.00025 0.04367 0.00000 0.04367 3.13894 D42 3.06906 0.00072 0.04670 0.00000 0.04670 3.11576 D43 -1.07879 0.00072 0.04229 0.00000 0.04229 -1.03651 D44 0.98530 0.00013 0.04151 0.00000 0.04151 1.02681 D45 0.96321 0.00080 0.04658 0.00000 0.04658 1.00979 D46 3.09854 0.00081 0.04217 0.00000 0.04217 3.14071 D47 -1.12055 0.00021 0.04139 0.00000 0.04139 -1.07916 D48 -0.01444 -0.00012 -0.00654 0.00000 -0.00654 -0.02098 D49 3.13469 0.00012 -0.00059 0.00000 -0.00059 3.13410 D50 2.06340 0.00053 -0.00289 0.00000 -0.00289 2.06051 D51 -1.07066 0.00076 0.00306 0.00000 0.00306 -1.06759 D52 -2.11713 -0.00023 -0.00208 0.00000 -0.00209 -2.11922 D53 1.03200 0.00000 0.00387 0.00000 0.00387 1.03587 D54 1.02132 -0.00060 -0.01230 0.00000 -0.01230 1.00902 D55 3.11598 -0.00064 -0.01128 0.00000 -0.01128 3.10470 D56 -1.08081 -0.00042 -0.00741 0.00000 -0.00741 -1.08822 D57 -1.12665 0.00023 -0.00447 0.00000 -0.00447 -1.13112 D58 0.96801 0.00019 -0.00345 0.00000 -0.00345 0.96456 D59 3.05441 0.00041 0.00042 0.00000 0.00042 3.05483 D60 3.09620 0.00005 -0.00826 0.00000 -0.00826 3.08794 D61 -1.09233 0.00000 -0.00724 0.00000 -0.00723 -1.09957 D62 0.99407 0.00022 -0.00337 0.00000 -0.00337 0.99070 D63 2.38738 -0.00039 -0.00893 0.00000 -0.00893 2.37845 D64 -0.79923 0.00013 0.00618 0.00000 0.00618 -0.79305 D65 -1.74048 -0.00005 -0.01473 0.00000 -0.01474 -1.75522 D66 1.35610 0.00047 0.00038 0.00000 0.00038 1.35648 D67 0.32619 0.00014 -0.00895 0.00000 -0.00895 0.31724 D68 -2.86042 0.00066 0.00616 0.00000 0.00617 -2.85425 D69 -0.01094 -0.00020 -0.00072 0.00000 -0.00072 -0.01166 D70 -3.13872 -0.00015 0.00071 0.00000 0.00071 -3.13801 D71 3.10569 -0.00002 -0.00219 0.00000 -0.00219 3.10350 D72 -0.02210 0.00003 -0.00076 0.00000 -0.00076 -0.02285 D73 2.86487 0.00009 -0.00071 0.00000 -0.00071 2.86415 D74 -0.27665 0.00007 -0.00216 0.00000 -0.00216 -0.27881 D75 -0.29124 0.00003 -0.00220 0.00000 -0.00220 -0.29345 D76 2.85043 0.00002 -0.00365 0.00000 -0.00365 2.84678 D77 3.13287 -0.00003 -0.00330 0.00000 -0.00330 3.12957 D78 -0.02480 -0.00008 -0.00579 0.00000 -0.00579 -0.03059 D79 -0.00880 -0.00002 -0.00187 0.00000 -0.00187 -0.01067 D80 3.11671 -0.00007 -0.00436 0.00000 -0.00436 3.11235 D81 -3.13613 0.00004 0.00333 0.00000 0.00333 -3.13281 D82 -0.00523 0.00009 0.00507 0.00000 0.00508 -0.00016 D83 0.00554 0.00002 0.00192 0.00000 0.00191 0.00745 D84 3.13644 0.00008 0.00366 0.00000 0.00366 3.14010 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 -3.11919 0.00004 0.00252 0.00000 0.00251 -3.11667 D88 0.01349 0.00003 0.00197 0.00000 0.00197 0.01546 D89 3.13700 0.00003 0.00213 0.00000 0.00213 3.13912 D90 -0.00098 0.00004 0.00180 0.00000 0.00180 0.00082 D91 0.00432 0.00004 0.00264 0.00000 0.00264 0.00696 D92 -3.13366 0.00004 0.00232 0.00000 0.00232 -3.13134 D93 -3.14021 -0.00003 -0.00208 0.00000 -0.00208 3.14089 D94 0.00644 -0.00006 -0.00314 0.00000 -0.00314 0.00330 D95 -0.00223 -0.00003 -0.00176 0.00000 -0.00176 -0.00399 D96 -3.13877 -0.00006 -0.00282 0.00000 -0.00282 -3.14159 D97 -0.00010 0.00000 -0.00011 0.00000 -0.00012 -0.00021 D98 -3.13098 -0.00005 -0.00184 0.00000 -0.00184 -3.13282 D99 3.13644 0.00003 0.00094 0.00000 0.00093 3.13737 D100 0.00556 -0.00002 -0.00079 0.00000 -0.00079 0.00477 D101 -3.12924 0.00006 0.00272 0.00000 0.00272 -3.12652 D102 0.01672 0.00000 -0.00233 0.00000 -0.00233 0.01439 D103 0.00523 -0.00017 -0.00292 0.00000 -0.00292 0.00232 D104 -3.13199 -0.00022 -0.00797 0.00000 -0.00797 -3.13996 D105 -0.00994 0.00006 -0.00324 0.00000 -0.00323 -0.01317 D106 3.12957 -0.00006 -0.00359 0.00000 -0.00359 3.12598 D107 3.13895 0.00029 0.00255 0.00000 0.00254 3.14149 D108 -0.00473 0.00017 0.00219 0.00000 0.00219 -0.00254 D109 3.13850 0.00007 0.00181 0.00000 0.00181 3.14031 D110 -0.00259 0.00005 0.00188 0.00000 0.00188 -0.00071 D111 -0.00749 0.00013 0.00690 0.00000 0.00690 -0.00060 D112 3.13461 0.00011 0.00697 0.00000 0.00697 3.14157 D113 3.14117 0.00005 0.00017 0.00000 0.00017 3.14133 D114 0.00188 -0.00005 -0.00138 0.00000 -0.00138 0.00050 D115 -0.00093 0.00007 0.00009 0.00000 0.00009 -0.00084 D116 -3.14022 -0.00003 -0.00145 0.00000 -0.00146 3.14151 D117 0.00156 -0.00007 -0.00089 0.00000 -0.00089 0.00067 D118 -3.13900 -0.00010 -0.00066 0.00000 -0.00066 -3.13965 D119 3.14082 0.00002 0.00068 0.00000 0.00068 3.14150 D120 0.00027 -0.00001 0.00091 0.00000 0.00090 0.00117 D121 3.14088 -0.00017 -0.00063 0.00000 -0.00063 3.14025 D122 0.00134 -0.00005 -0.00029 0.00000 -0.00029 0.00106 D123 -0.00173 -0.00014 -0.00085 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 0.002785 0.000002 NO RMS Force 0.000532 0.000001 NO Maximum Displacement 0.272156 0.000006 NO RMS Displacement 0.064264 0.000004 NO Predicted change in Energy=-2.167899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969550 7.946149 6.682521 2 9 0 -2.012099 10.799731 2.803175 3 9 0 2.379169 9.395040 -0.043433 4 8 0 1.080923 8.424112 4.466394 5 7 0 1.120368 11.193957 5.092916 6 7 0 2.119303 10.922526 5.957884 7 7 0 2.725281 12.581446 4.548477 8 7 0 -0.486087 7.380580 6.491364 9 7 0 3.763450 4.237388 11.989963 10 6 0 3.055854 11.778719 5.591928 11 6 0 1.499629 12.179862 4.260828 12 6 0 -0.106339 10.431181 5.116864 13 6 0 -0.055890 9.193406 4.180206 14 6 0 -1.353104 8.340956 4.376543 15 6 0 -1.369053 7.123484 3.445419 16 6 0 -1.472940 7.885217 5.804566 17 6 0 -2.189104 7.253974 8.041290 18 6 0 -0.865661 7.024260 7.766996 19 6 0 2.980394 4.713767 11.274841 20 6 0 0.122583 6.438102 8.681972 21 6 0 -0.117868 6.367518 10.061995 22 6 0 0.813218 5.800493 10.915441 23 6 0 2.015351 5.296986 10.397836 24 6 0 2.271440 5.369454 9.022120 25 6 0 1.330535 5.935678 8.177454 26 6 0 0.063140 9.652467 2.732187 27 6 0 1.181201 9.306708 1.972382 28 6 0 1.290810 9.743053 0.661280 29 6 0 0.319548 10.524013 0.054840 30 6 0 -0.801146 10.874683 0.799662 31 6 0 -0.908693 10.437437 2.109514 32 1 0 4.008589 11.829566 6.102130 33 1 0 0.857795 12.572375 3.484437 34 1 0 0.911915 7.995981 5.327541 35 1 0 -2.213186 8.975874 4.146916 36 1 0 -2.741273 7.036684 8.944493 37 1 0 -1.033370 6.774219 10.478862 38 1 0 0.620040 5.752555 11.981680 39 1 0 3.201690 4.979667 8.622662 40 1 0 1.522671 5.985598 7.111556 41 1 0 1.959736 8.697476 2.414338 42 1 0 0.439700 10.846866 -0.973209 43 1 0 -1.593849 11.482240 0.377298 44 1 0 -0.936535 11.084514 4.844353 45 1 0 -0.245899 10.104267 6.148461 46 1 0 -0.487504 6.502554 3.620858 47 1 0 -2.263175 6.520788 3.622927 48 1 0 -1.371370 7.439439 2.399238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910088 0.000000 3 F 8.714731 5.418448 0.000000 4 O 4.641766 4.239887 4.792357 0.000000 5 N 5.459169 3.900087 5.585944 2.840092 0.000000 6 N 5.939726 5.199592 6.198109 3.089474 1.348968 7 N 7.646648 5.353818 5.599877 4.471474 2.190271 8 N 2.554211 5.255667 7.414264 2.764956 4.367859 9 N 9.341153 12.681419 13.165114 9.018242 10.146378 10 C 7.223813 5.866831 6.156064 4.052230 2.082562 11 C 6.615322 4.044966 5.201489 3.784604 1.344701 12 C 4.101785 3.020084 5.820654 2.420956 1.444719 13 C 4.038149 2.881535 4.879477 1.402162 2.493758 14 C 2.843643 2.992546 5.880233 2.437104 3.843289 15 C 3.703673 3.786922 5.601895 2.955741 5.047793 16 C 1.736190 4.218226 7.163617 2.933143 4.263737 17 C 1.713025 6.327841 9.529744 4.984192 5.930344 18 C 2.540141 6.340979 8.783640 4.079552 5.336795 19 C 8.181658 11.564301 12.262917 7.983082 9.147062 20 C 3.979108 7.625020 9.485166 4.757494 6.041114 21 C 4.695211 8.713386 10.840700 6.080907 7.037008 22 C 6.068837 9.938996 11.639153 6.967442 7.942643 23 C 6.758023 10.206833 11.222589 6.770087 7.982320 24 C 6.291347 9.301176 9.919738 5.612745 7.119581 25 C 4.976701 7.982173 8.980524 4.475106 6.099839 26 C 5.264396 2.372313 3.624132 2.356314 3.011140 27 C 6.423803 3.621671 2.346582 2.647475 3.647347 28 C 7.591763 4.075965 1.342483 4.032686 4.666216 29 C 7.835158 3.614685 2.350804 4.944804 5.145129 30 C 6.919994 2.342241 3.607569 4.795039 4.714466 31 C 5.600540 1.352749 4.065933 3.683332 3.686475 32 H 8.007009 6.942071 6.808074 4.779537 3.124793 33 H 6.802814 3.441319 4.985570 4.268736 2.134523 34 H 4.111474 4.773185 5.740868 0.976440 3.213339 35 H 2.839315 2.274320 6.230927 3.355243 4.114291 36 H 2.448624 7.239337 10.609599 6.048761 6.857830 37 H 4.419776 8.722317 11.368061 6.583475 7.292536 38 H 6.765951 10.800328 12.687221 7.989315 8.792852 39 H 7.116766 9.742852 9.760803 5.799691 7.443682 40 H 4.920150 7.364280 7.971935 3.624689 5.600335 41 H 6.563515 4.510671 2.589046 2.248994 3.756559 42 H 8.868333 4.502734 2.594962 5.989172 6.114054 43 H 7.358827 2.554532 4.507582 5.764309 5.448591 44 H 4.166694 2.324724 6.143181 3.360167 2.074756 45 H 3.515817 3.846306 6.762658 2.722632 2.041637 46 H 4.197415 4.632356 5.478259 2.620549 5.173148 47 H 3.448440 4.363987 6.576844 3.939172 5.953801 48 H 4.599722 3.444598 4.884420 3.355064 5.249863 6 7 8 9 10 6 N 0.000000 7 N 2.259570 0.000000 8 N 4.429225 6.413790 0.000000 9 N 9.153156 11.228393 7.627110 0.000000 10 C 1.320650 1.357365 5.718212 9.914999 0.000000 11 C 2.201111 1.321452 5.652563 11.311380 2.086763 12 C 2.429449 3.600664 3.367436 10.028850 3.470016 13 C 3.298706 4.398790 2.968646 10.007086 4.284828 14 C 4.606817 5.885962 2.479216 10.049008 5.721389 15 C 5.737058 6.911560 3.181746 10.376963 6.771891 16 C 4.706694 6.423192 1.303929 8.887383 5.976165 17 C 6.030027 8.045675 2.306201 7.754012 7.347263 18 C 5.232530 7.357720 1.377780 6.857753 6.535601 19 C 8.219501 10.354199 6.481515 1.162546 9.067234 20 C 5.614055 7.848599 2.461201 5.389049 6.831884 21 C 6.526619 8.780392 3.729784 4.828990 7.702928 22 C 7.246961 9.496080 4.874148 3.507388 8.313145 23 C 7.167334 9.369224 5.085183 2.591036 8.135862 24 C 6.344233 8.498958 4.248918 3.509382 7.311648 25 C 5.515188 7.699418 2.868930 4.830992 6.618368 26 C 4.030631 4.354863 4.426572 11.345563 4.653537 27 C 4.401719 4.443463 5.187582 11.520327 4.767208 28 C 5.489224 5.022399 6.536706 12.836096 5.618773 29 C 6.184163 5.496668 7.208264 13.922259 6.302460 30 C 5.927780 5.422393 6.686067 13.788113 6.217680 31 C 4.920775 4.873508 5.359439 12.565540 5.444619 32 H 2.100697 2.150823 6.336173 9.610819 1.081940 33 H 3.229760 2.149364 6.148363 12.258010 3.146883 34 H 3.227969 4.992167 1.920315 8.163708 4.356085 35 H 5.083259 6.127794 3.320281 10.940147 6.140585 36 H 6.902522 8.941620 3.349921 7.708590 8.205685 37 H 6.898336 9.111576 4.070299 5.632798 8.102401 38 H 8.078521 10.311077 5.832457 3.489531 9.114646 39 H 6.602286 8.637881 4.889429 3.493604 7.445382 40 H 5.104918 7.177803 2.523038 5.645900 6.182246 41 H 4.187246 4.497314 4.933397 10.716265 4.559891 42 H 7.132099 6.222673 8.282033 14.925694 7.128368 43 H 6.726346 6.104251 7.445304 14.698385 6.992854 44 H 3.256431 3.967020 4.078563 10.955945 4.120675 45 H 2.509989 4.186200 2.755675 9.198820 3.743673 46 H 5.638554 6.937968 3.001789 9.656267 6.654203 47 H 6.635770 7.903982 3.482129 10.561317 7.734008 48 H 6.081172 6.916792 4.187205 11.340260 6.973014 11 12 13 14 15 11 C 0.000000 12 C 2.523850 0.000000 13 C 3.368243 1.553049 0.000000 14 C 4.784211 2.543922 1.564603 0.000000 15 C 5.870365 3.915231 2.559079 1.532802 0.000000 16 C 5.446400 2.970264 2.521495 1.503765 2.481250 17 C 7.222397 4.794248 4.818710 3.912901 4.670282 18 C 6.668436 4.382565 4.269191 3.669668 4.351928 19 C 10.350441 8.951951 8.923006 8.917524 9.274927 20 C 7.376353 5.357899 5.281047 4.933075 5.487824 21 C 8.369778 6.400610 6.525713 6.143666 6.776137 22 C 9.243992 7.477456 7.591482 7.341940 7.893911 23 C 9.235953 7.664868 7.624373 7.541102 7.945212 24 C 8.345493 6.820992 6.594180 6.599131 6.886900 25 C 7.372814 5.625066 5.339753 5.237767 5.575913 26 C 3.284505 2.514320 1.523701 2.535688 2.992596 27 C 3.686922 3.579101 2.533321 3.624274 3.666073 28 C 4.351826 4.719934 3.807696 4.770675 4.657085 29 C 4.671698 5.080757 4.350875 5.122560 5.090285 30 C 4.356229 4.395189 3.848399 4.417975 4.625369 31 C 3.669361 3.112550 2.561767 3.119641 3.602619 32 H 3.131769 4.456329 5.211825 6.625391 7.623933 33 H 1.081111 2.859910 3.568802 4.856834 5.886492 34 H 4.357539 2.647909 1.920118 2.480668 3.083253 35 H 4.905458 2.738160 2.168491 1.093430 2.153139 36 H 8.147040 5.754670 5.878875 4.949173 5.668363 37 H 8.619804 6.556201 6.817698 6.308343 7.050105 38 H 10.084419 8.339236 8.553323 8.272317 8.871510 39 H 8.588680 7.276859 6.935621 7.076294 7.231285 40 H 6.818804 5.137672 4.623278 4.614985 4.805976 41 H 3.968405 3.818121 2.725249 3.866816 3.823796 42 H 5.504132 6.128617 5.434815 6.173619 6.054703 43 H 5.013790 5.077490 4.697466 5.091128 5.335040 44 H 2.734079 1.091023 2.189273 2.814158 4.223014 45 H 3.304258 1.091119 2.177108 2.734020 4.177676 46 H 6.048974 4.221070 2.782057 2.167958 1.092456 47 H 6.825741 4.709030 3.510777 2.170064 1.092798 48 H 5.846346 4.235128 2.824665 2.173200 1.092853 16 17 18 19 20 16 C 0.000000 17 C 2.431932 0.000000 18 C 2.227368 1.370951 0.000000 19 C 7.733964 6.605468 5.695217 0.000000 20 C 3.594344 2.533775 1.468805 4.226509 0.000000 21 C 4.718616 3.026396 2.501504 3.715523 1.402591 22 C 5.974415 4.403099 3.772127 2.450876 2.423201 23 C 6.321808 5.201976 4.266735 1.428492 2.798018 24 C 5.540948 4.940636 3.762329 2.450979 2.423900 25 C 4.158218 3.760891 2.485310 3.716034 1.402183 26 C 3.862930 6.245955 5.754950 10.289708 6.762812 27 C 4.873472 7.239082 6.555666 10.529385 7.373477 28 C 6.127256 8.530525 7.907807 11.865753 8.753226 29 C 6.575379 8.987206 8.551629 12.912300 9.547821 30 C 5.868328 8.214447 7.960758 12.727384 9.092158 31 C 4.526104 6.852727 6.607476 11.484277 7.762437 32 H 6.759704 7.944041 7.044221 8.857128 7.129131 33 H 5.725799 7.637663 7.217492 11.267366 8.073675 34 H 2.434616 4.187042 3.170955 7.100839 3.781830 35 H 2.117852 4.258129 4.327771 9.795210 5.697617 36 H 3.491106 1.080686 2.214627 6.600298 2.937497 37 H 4.824581 2.740008 2.728527 4.581413 2.162872 38 H 6.861892 5.066776 4.646300 2.673943 3.406686 39 H 6.183531 5.879721 4.632048 2.674646 3.407558 40 H 3.780273 4.031185 2.685619 4.590801 2.152025 41 H 4.892512 7.138568 6.279607 9.768326 6.911088 42 H 7.639881 10.053888 9.628472 13.931431 10.618865 43 H 6.512176 8.773217 8.660917 13.619559 9.866970 44 H 3.383081 5.144159 5.003252 9.863059 6.118676 45 H 2.558922 3.934847 3.534148 8.108405 4.471603 46 H 2.766120 4.795861 4.195907 8.591247 5.098160 47 H 2.691781 4.479395 4.402255 9.450510 5.593981 48 H 3.435882 5.704019 5.407489 10.253949 6.535084 21 22 23 24 25 21 C 0.000000 22 C 1.384488 0.000000 23 C 2.410281 1.402341 0.000000 24 C 2.790388 2.428347 1.401224 0.000000 25 C 2.415751 2.789707 2.409771 1.385414 0.000000 26 C 8.034286 9.075570 9.030146 7.923639 6.713550 27 C 8.704496 9.612869 9.368134 8.147968 7.063218 28 C 10.087223 10.996349 10.728141 9.486498 8.425589 29 C 10.844858 11.853608 11.712179 10.525753 9.383591 30 C 10.323382 11.431647 11.452873 10.361329 9.130698 31 C 8.968367 10.100029 10.181874 9.142309 7.880348 32 H 7.908360 8.350334 8.068500 7.299115 6.798298 33 H 9.094858 10.053865 10.102787 9.194911 8.142091 34 H 5.111497 6.004542 5.848935 4.732532 3.541482 35 H 6.795737 8.065673 8.395757 7.542264 6.168143 36 H 2.928967 4.248200 5.269177 5.283272 4.287212 37 H 1.085047 2.132751 3.388729 3.875206 3.404068 38 H 2.146597 1.084658 2.159398 3.410702 3.874336 39 H 3.875213 3.411069 2.158549 1.084835 2.147880 40 H 3.397400 3.873904 3.393606 2.142555 1.084226 41 H 8.260254 9.054046 8.677710 7.405111 6.421598 42 H 11.922717 12.920735 12.750863 11.543999 10.423434 43 H 11.051347 12.211825 12.316448 11.271183 10.007937 44 H 7.081247 8.236542 8.546946 7.772178 6.539089 45 H 5.412526 6.509093 6.802970 6.083861 4.896845 46 H 6.453147 7.442829 7.324282 6.170033 4.938540 47 H 6.788773 7.947565 8.105731 7.144200 5.831023 48 H 7.838247 8.943393 8.946371 7.836929 6.553576 26 27 28 29 30 26 C 0.000000 27 C 1.395318 0.000000 28 C 2.409157 1.386146 0.000000 29 C 2.827282 2.429249 1.386008 0.000000 30 C 2.444474 2.786309 2.382438 1.390570 0.000000 31 C 1.395836 2.380128 2.723483 2.395361 1.385085 32 H 5.626975 5.604797 6.429830 7.203000 7.222293 33 H 3.118207 3.613237 4.020296 4.030835 3.583610 34 H 3.193780 3.612147 4.996981 5.877349 5.632334 35 H 2.764217 4.044738 5.001621 5.055350 4.099200 36 H 7.300672 8.315596 9.601758 10.027763 9.210462 37 H 8.336524 9.147569 10.516687 11.160268 10.514497 38 H 10.053486 10.636397 12.021875 12.849383 12.381175 39 H 8.147593 8.187300 9.472324 10.604438 10.581741 40 H 5.895340 6.128415 7.468486 8.475964 8.315244 41 H 2.147118 1.082869 2.148001 3.404951 3.869093 42 H 3.911309 3.405645 2.148102 1.084230 2.164149 43 H 3.411624 3.870160 3.380336 2.164085 1.084387 44 H 2.740685 3.986680 4.925310 4.983106 4.052392 45 H 3.459849 4.484679 5.709738 6.134178 5.432448 46 H 3.318870 3.655862 4.735223 5.435067 5.212775 47 H 4.001572 4.727512 5.637833 5.952102 5.391174 48 H 2.658226 3.191319 3.926110 4.227293 3.832062 31 32 33 34 35 31 C 0.000000 32 H 6.485265 0.000000 33 H 3.093356 4.163122 0.000000 34 H 4.430691 4.988562 4.933897 0.000000 35 H 2.826461 7.118771 4.775419 3.481425 0.000000 36 H 7.851142 8.752793 8.567928 5.229567 5.201546 37 H 9.136778 8.374585 9.279930 5.640296 6.806819 38 H 11.033803 9.109415 10.898147 7.028209 8.933111 39 H 9.439471 7.343383 9.462791 5.019865 8.082255 40 H 7.123961 6.430450 7.548754 2.756333 5.629162 41 H 3.368719 5.254293 4.168240 3.174394 4.526877 42 H 3.389538 7.985179 4.798206 6.931810 6.062515 43 H 2.135796 8.017584 4.105273 6.552691 4.568969 44 H 2.810485 5.156681 2.698653 3.631704 2.561761 45 H 4.106506 4.591238 3.795619 2.541518 3.024843 46 H 4.236138 7.399231 6.218614 2.664857 3.061376 47 H 4.411937 8.582808 6.810385 3.893983 2.510878 48 H 3.047294 7.869471 5.700339 3.754742 2.474603 36 37 38 39 40 36 H 0.000000 37 H 2.310867 0.000000 38 H 4.708706 2.456832 0.000000 39 H 6.297119 4.960003 4.306423 0.000000 40 H 4.758746 4.300467 4.958545 2.472740 0.000000 41 H 8.215877 8.814428 10.099573 7.342195 5.441430 42 H 11.090396 12.243623 13.921698 11.581596 9.495692 43 H 9.719897 11.158907 13.129824 11.544119 9.234501 44 H 6.037645 7.094767 9.044012 8.286717 6.098102 45 H 4.843011 5.519213 7.328963 6.653500 4.584630 46 H 5.805675 6.885055 8.467142 6.399014 4.061159 47 H 5.367849 6.969971 8.875352 7.565525 5.175867 48 H 6.699195 8.114005 9.931489 8.105206 5.717960 41 42 43 44 45 41 H 0.000000 42 H 4.290206 0.000000 43 H 4.953021 2.522476 0.000000 44 H 4.471164 5.982852 4.532640 0.000000 45 H 4.559338 7.193030 6.084579 1.771598 0.000000 46 H 3.501765 6.390478 6.044994 4.763709 4.406755 47 H 4.902208 6.866218 5.966415 4.907082 4.825874 48 H 3.560780 5.124835 4.525702 4.410695 4.735469 46 47 48 46 H 0.000000 47 H 1.775766 0.000000 48 H 1.775198 1.771059 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308544 0.0725010 0.0654856 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7139570349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000458 0.004318 -0.003226 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 3.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3274 3013. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1153. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75136335 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 0.000279730 0.000201456 -0.000064687 2 9 0.000188387 0.000180334 0.000009145 3 9 0.000280564 -0.000099003 -0.000163279 4 8 0.000293877 0.000438921 0.000250561 5 7 0.000854151 0.000036500 0.000345101 6 7 -0.000075161 -0.000478419 0.000209456 7 7 0.000223429 0.000250461 -0.000166983 8 7 0.000380682 0.000237127 -0.000050940 9 7 -0.000015012 0.000111572 -0.000126547 10 6 -0.000756179 0.000151477 -0.000424282 11 6 -0.000259665 -0.000071540 0.000292779 12 6 0.000062097 -0.000303056 -0.000328404 13 6 -0.000612141 0.000111221 -0.000137093 14 6 0.000416760 0.000159210 0.000157770 15 6 0.000035708 -0.000040263 0.000081707 16 6 -0.000807204 -0.000049538 -0.000065668 17 6 0.000000801 -0.000111020 -0.000162648 18 6 0.000237512 -0.000007197 -0.000013963 19 6 0.000063651 -0.000226001 0.000281180 20 6 0.000162450 -0.000047131 -0.000040251 21 6 0.000026884 -0.000005725 -0.000263885 22 6 0.000266717 -0.000102116 -0.000087314 23 6 -0.000100145 0.000116088 -0.000061362 24 6 -0.000027757 -0.000017815 0.000214134 25 6 -0.000346103 0.000157574 0.000053366 26 6 -0.000082341 -0.000300061 -0.000143233 27 6 0.000076790 0.000050000 0.000103168 28 6 -0.000551532 0.000244521 0.000323135 29 6 0.000308715 -0.000140901 -0.000189046 30 6 -0.000031524 -0.000051873 0.000136881 31 6 -0.000188611 0.000186274 0.000046681 32 1 -0.000060385 -0.000025703 -0.000028229 33 1 0.000090445 0.000049426 -0.000086666 34 1 -0.000143091 -0.000635940 0.000170091 35 1 0.000049389 0.000041172 0.000002194 36 1 -0.000040215 0.000023982 -0.000066201 37 1 -0.000017792 0.000002885 -0.000026962 38 1 0.000048199 -0.000017418 -0.000023284 39 1 -0.000039170 0.000015392 0.000055882 40 1 -0.000017349 0.000026326 -0.000026123 41 1 0.000006104 -0.000009208 -0.000030981 42 1 -0.000046809 0.000014226 0.000042671 43 1 0.000000138 0.000003391 -0.000014684 44 1 -0.000022778 0.000173650 -0.000207968 45 1 -0.000068002 -0.000067289 0.000146351 46 1 0.000003290 -0.000048318 -0.000013496 47 1 -0.000041311 -0.000078872 0.000023344 48 1 -0.000006194 -0.000048776 0.000068584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854151 RMS 0.000215737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871745 RMS 0.000175820 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= -2.06D-04 DEPred=-2.17D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.2426D-01 5.6260D-01 Trust test= 9.49D-01 RLast= 1.88D-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 --- 0.01105 0.01177 0.01301 0.01487 0.01639 Eigenvalues --- 0.01705 0.01721 0.01755 0.01802 0.01954 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 --- 0.02500 0.02532 0.02562 0.04210 0.04507 Eigenvalues --- 0.04931 0.05386 0.05464 0.05593 0.05631 Eigenvalues --- 0.05902 0.06747 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 0.18728 0.20159 0.21900 0.22034 Eigenvalues --- 0.22335 0.22798 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 --- 0.26019 0.26307 0.27439 0.29175 0.29611 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 0.35836 0.35852 0.35956 Eigenvalues --- 0.37087 0.39344 0.41084 0.41732 0.42456 Eigenvalues --- 0.42966 0.43077 0.44960 0.45513 0.45930 Eigenvalues --- 0.46743 0.46779 0.47005 0.47083 0.47638 Eigenvalues --- 0.47820 0.48133 0.48219 0.49339 0.52223 Eigenvalues --- 0.52369 0.53967 0.54430 0.56924 0.59351 Eigenvalues --- 0.62611 0.63818 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.59334895D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.61858 -0.45457 -0.20215 -0.72470 Iteration 1 RMS(Cart)= 0.02597450 RMS(Int)= 0.00013568 Iteration 2 RMS(Cart)= 0.00022121 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28092 -0.00042 -0.00037 -0.00284 -0.00321 3.27771 R2 3.23715 0.00004 -0.00048 0.00034 -0.00015 3.23700 R3 2.55633 -0.00010 -0.00061 -0.00051 -0.00112 2.55521 R4 2.53693 0.00034 0.00111 0.00123 0.00233 2.53926 R5 2.64970 0.00032 0.00102 0.00107 0.00208 2.65179 R6 1.84520 0.00045 0.00057 0.00272 0.00328 1.84849 R7 2.54918 -0.00039 0.00048 -0.00171 -0.00124 2.54795 R8 2.54112 -0.00004 -0.00096 0.00004 -0.00092 2.54020 R9 2.73012 -0.00004 0.00112 0.00035 0.00147 2.73159 R10 2.49567 0.00004 0.00011 0.00004 0.00014 2.49581 R11 2.56505 -0.00008 0.00014 -0.00011 0.00003 2.56508 R12 2.49718 -0.00025 0.00135 -0.00109 0.00026 2.49744 R13 2.46407 0.00010 0.00028 0.00089 0.00118 2.46524 R14 2.60363 -0.00022 0.00019 -0.00025 -0.00006 2.60357 R15 2.19689 -0.00013 0.00024 -0.00009 0.00015 2.19704 R16 2.04457 -0.00007 0.00023 -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 2.93351 R19 2.06173 0.00017 -0.00035 0.00048 0.00013 2.06187 R20 2.06192 0.00017 -0.00019 0.00020 0.00001 2.06193 R21 2.95667 -0.00061 -0.00050 -0.00127 -0.00177 2.95490 R22 2.87938 -0.00009 0.00035 -0.00204 -0.00170 2.87768 R23 2.89658 0.00008 0.00000 0.00022 0.00023 2.89680 R24 2.84170 -0.00055 -0.00002 -0.00049 -0.00051 2.84119 R25 2.06628 -0.00002 -0.00028 0.00010 -0.00018 2.06610 R26 2.06444 0.00003 0.00011 0.00001 0.00012 2.06457 R27 2.06509 0.00008 -0.00018 0.00039 0.00021 2.06530 R28 2.06519 -0.00008 0.00002 -0.00023 -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 2.77569 R32 2.69946 0.00017 -0.00044 0.00055 0.00011 2.69957 R33 2.65051 -0.00020 0.00044 -0.00062 -0.00018 2.65034 R34 2.64974 -0.00034 0.00053 -0.00099 -0.00046 2.64928 R35 2.61630 0.00015 -0.00005 0.00055 0.00049 2.61680 R36 2.05044 0.00001 -0.00013 -0.00002 -0.00015 2.05029 R37 2.65004 -0.00029 0.00044 -0.00105 -0.00061 2.64943 R38 2.04971 -0.00003 -0.00002 -0.00019 -0.00021 2.04949 R39 2.64793 -0.00015 0.00037 -0.00052 -0.00015 2.64778 R40 2.61805 0.00019 -0.00010 0.00068 0.00058 2.61863 R41 2.05004 -0.00006 0.00003 -0.00032 -0.00029 2.04975 R42 2.04889 0.00002 -0.00001 0.00003 0.00002 2.04892 R43 2.63677 -0.00012 0.00026 -0.00063 -0.00038 2.63639 R44 2.63775 0.00011 0.00004 0.00030 0.00035 2.63810 R45 2.61944 -0.00011 -0.00006 -0.00054 -0.00060 2.61884 R46 2.04633 -0.00000 -0.00002 0.00016 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 1.85484 0.00027 -0.00172 -0.00113 -0.00285 1.85199 A3 1.91287 0.00037 -0.00046 0.00335 0.00289 1.91576 A4 2.10820 0.00017 0.00132 0.00012 0.00143 2.10963 A5 2.26119 -0.00054 -0.00084 -0.00329 -0.00414 2.25705 A6 1.78955 -0.00058 0.00143 -0.00604 -0.00460 1.78495 A7 1.78595 -0.00042 0.00090 -0.00466 -0.00376 1.78219 A8 1.95978 -0.00010 -0.00060 0.00093 0.00033 1.96011 A9 2.00834 0.00057 -0.00163 0.00658 0.00495 2.01329 A10 2.12265 -0.00031 0.00079 -0.00357 -0.00279 2.11987 A11 2.15217 -0.00027 0.00085 -0.00300 -0.00216 2.15001 A12 1.92806 0.00006 -0.00023 0.00076 0.00052 1.92858 A13 2.14495 0.00009 -0.00026 0.00130 0.00103 2.14598 A14 2.21009 -0.00015 0.00052 -0.00208 -0.00158 2.20851 A15 1.96407 0.00031 -0.00061 0.00280 0.00219 1.96626 A16 1.90266 -0.00020 -0.00074 -0.00239 -0.00313 1.89953 A17 1.85716 -0.00001 0.00119 -0.00090 0.00029 1.85745 A18 1.92980 -0.00004 0.00056 0.00088 0.00144 1.93123 A19 1.91301 -0.00014 0.00015 -0.00161 -0.00146 1.91155 A20 1.89467 0.00009 -0.00056 0.00112 0.00057 1.89523 A21 1.91826 0.00012 -0.00058 -0.00141 -0.00200 1.91626 A22 1.92587 -0.00023 -0.00112 0.00152 0.00039 1.92627 A23 1.87122 0.00003 0.00122 -0.00096 0.00026 1.87149 A24 1.90881 -0.00019 -0.00072 -0.00021 -0.00093 1.90788 A25 1.91301 -0.00010 0.00021 0.00130 0.00151 1.91452 A26 1.92641 0.00038 0.00104 -0.00026 0.00078 1.92720 A27 1.94459 0.00042 0.00027 0.00115 0.00140 1.94599 A28 1.92875 -0.00067 -0.00162 -0.00129 -0.00292 1.92583 A29 1.88540 0.00009 0.00079 -0.00001 0.00078 1.88619 A30 1.91274 0.00005 0.00021 -0.00128 -0.00109 1.91165 A31 1.90229 -0.00011 -0.00002 0.00051 0.00048 1.90277 A32 1.88886 0.00022 0.00044 0.00097 0.00142 1.89027 A33 1.92357 0.00004 0.00069 0.00041 0.00109 1.92466 A34 1.92612 0.00001 -0.00073 0.00032 -0.00041 1.92571 A35 1.93041 0.00003 0.00018 -0.00025 -0.00008 1.93032 A36 1.89724 -0.00005 -0.00023 -0.00041 -0.00064 1.89661 A37 1.89628 -0.00003 0.00043 -0.00003 0.00039 1.89667 A38 1.88937 -0.00002 -0.00031 -0.00005 -0.00037 1.88900 A39 1.98191 0.00029 0.00028 0.00016 0.00041 1.98232 A40 2.13918 0.00058 0.00079 0.00299 0.00375 2.14292 A41 2.16176 -0.00087 -0.00095 -0.00314 -0.00411 2.15765 A42 1.92710 0.00015 -0.00017 0.00115 0.00097 1.92807 A43 2.10760 -0.00015 -0.00034 -0.00115 -0.00149 2.10611 A44 2.24819 -0.00000 0.00053 0.00011 0.00064 2.24883 A45 1.99090 -0.00015 0.00036 -0.00198 -0.00162 1.98928 A46 2.08817 0.00001 -0.00012 0.00122 0.00111 2.08928 A47 2.20401 0.00013 -0.00023 0.00076 0.00053 2.20454 A48 2.11490 0.00004 -0.00032 -0.00026 -0.00058 2.11432 A49 2.09264 0.00004 -0.00006 0.00093 0.00088 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 2.10838 A52 2.09878 -0.00006 0.00047 -0.00052 -0.00005 2.09873 A53 2.07614 -0.00000 -0.00024 0.00002 -0.00022 2.07592 A54 2.08981 0.00005 -0.00043 0.00026 -0.00017 2.08964 A55 2.09936 0.00002 -0.00051 0.00021 -0.00031 2.09905 A56 2.09398 -0.00007 0.00095 -0.00047 0.00048 2.09445 A57 2.09336 0.00005 -0.00031 0.00036 0.00005 2.09341 A58 2.09487 0.00009 -0.00060 0.00037 -0.00023 2.09464 A59 2.09495 -0.00014 0.00091 -0.00073 0.00017 2.09512 A60 2.08932 0.00009 -0.00069 0.00049 -0.00020 2.08913 A61 2.09399 -0.00009 0.00091 -0.00052 0.00039 2.09439 A62 2.09986 -0.00001 -0.00023 0.00003 -0.00019 2.09967 A63 2.10848 0.00001 0.00006 0.00017 0.00022 2.10871 A64 2.08276 -0.00004 0.00054 0.00009 0.00063 2.08339 A65 2.09191 0.00003 -0.00060 -0.00026 -0.00085 2.09105 A66 2.10068 -0.00018 0.00058 -0.00146 -0.00090 2.09977 A67 2.14002 0.00013 -0.00016 0.00065 0.00046 2.14048 A68 2.04242 0.00005 -0.00037 0.00077 0.00039 2.04281 A69 2.09487 -0.00003 0.00002 -0.00060 -0.00058 2.09430 A70 2.08664 0.00005 0.00044 0.00050 0.00093 2.08756 A71 2.10167 -0.00001 -0.00043 0.00009 -0.00035 2.10132 A72 2.07033 -0.00009 -0.00043 -0.00069 -0.00112 2.06921 A73 2.07658 -0.00004 0.00010 -0.00015 -0.00005 2.07653 A74 2.13627 0.00013 0.00033 0.00084 0.00117 2.13744 A75 2.06291 -0.00008 -0.00030 -0.00052 -0.00082 2.06209 A76 2.10018 0.00009 0.00064 0.00093 0.00156 2.10174 A77 2.12009 -0.00001 -0.00033 -0.00041 -0.00074 2.11935 A78 2.08231 0.00004 0.00006 0.00026 0.00032 2.08263 A79 2.11977 -0.00003 -0.00038 -0.00040 -0.00077 2.11899 A80 2.08111 -0.00000 0.00032 0.00014 0.00046 2.08156 A81 2.08262 0.00007 -0.00033 0.00018 -0.00015 2.08247 A82 2.05298 0.00003 0.00007 0.00055 0.00062 2.05360 A83 2.14758 -0.00010 0.00026 -0.00074 -0.00048 2.14710 A84 3.13973 0.00015 0.00088 0.00444 0.00531 3.14505 A85 3.14414 -0.00014 -0.00112 -0.00200 -0.00312 3.14102 D1 0.00331 -0.00014 -0.00027 -0.00409 -0.00436 -0.00105 D2 3.11781 -0.00004 0.00127 -0.00388 -0.00263 3.11518 D3 0.00476 0.00013 0.00018 0.00487 0.00505 0.00981 D4 -3.11287 0.00003 -0.00055 0.00058 0.00004 -3.11283 D5 1.25129 0.00019 0.00971 0.02018 0.02990 1.28119 D6 -0.85520 0.00050 0.01171 0.02038 0.03209 -0.82311 D7 -2.95378 0.00015 0.01036 0.02040 0.03075 -2.92303 D8 0.00332 0.00003 -0.00019 0.00082 0.00061 0.00393 D9 3.10286 0.00005 -0.00003 0.00476 0.00477 3.10764 D10 -0.00475 -0.00001 0.00051 -0.00121 -0.00070 -0.00545 D11 -3.13331 -0.00003 0.00132 0.00027 0.00158 -3.13174 D12 -3.09949 -0.00006 0.00020 -0.00574 -0.00552 -3.10501 D13 0.05513 -0.00007 0.00101 -0.00426 -0.00324 0.05189 D14 -1.57852 0.00006 0.00210 0.00891 0.01101 -1.56751 D15 2.55713 0.00005 0.00234 0.00759 0.00993 2.56705 D16 0.51691 0.00005 0.00270 0.00797 0.01068 0.52760 D17 1.51169 0.00011 0.00236 0.01394 0.01630 1.52799 D18 -0.63585 0.00010 0.00260 0.01262 0.01522 -0.62063 D19 -2.67606 0.00010 0.00297 0.01300 0.01598 -2.66009 D20 -0.00093 -0.00004 -0.00016 -0.00020 -0.00036 -0.00129 D21 3.13229 0.00001 -0.00003 0.00046 0.00043 3.13272 D22 -0.00179 0.00004 0.00046 -0.00048 -0.00003 -0.00182 D23 -3.13486 -0.00002 0.00032 -0.00115 -0.00083 -3.13569 D24 0.00384 -0.00002 -0.00055 0.00098 0.00042 0.00427 D25 3.13180 0.00000 -0.00139 -0.00054 -0.00193 3.12988 D26 -0.01046 0.00012 0.00029 0.00209 0.00239 -0.00808 D27 -3.12457 -0.00001 -0.00125 0.00177 0.00050 -3.12407 D28 0.01442 -0.00002 -0.00016 0.00178 0.00162 0.01605 D29 -3.14130 -0.00002 0.00032 0.00201 0.00233 -3.13897 D30 0.92042 0.00017 0.01032 -0.01512 -0.00481 0.91561 D31 3.03717 -0.00015 0.00809 -0.01426 -0.00617 3.03100 D32 -1.13189 0.00013 0.00905 -0.01390 -0.00484 -1.13674 D33 3.05269 0.00010 0.00935 -0.01560 -0.00625 3.04644 D34 -1.11374 -0.00023 0.00712 -0.01474 -0.00762 -1.12136 D35 1.00038 0.00005 0.00808 -0.01437 -0.00629 0.99409 D36 -1.14242 0.00009 0.00911 -0.01469 -0.00558 -1.14801 D37 0.97433 -0.00023 0.00688 -0.01383 -0.00695 0.96738 D38 3.08845 0.00005 0.00784 -0.01346 -0.00562 3.08283 D39 -1.05529 0.00005 -0.00344 0.00455 0.00111 -1.05419 D40 1.07563 -0.00007 -0.00417 0.00281 -0.00135 1.07427 D41 3.13894 -0.00013 -0.00408 0.00325 -0.00083 3.13811 D42 3.11576 0.00017 -0.00154 0.00547 0.00393 3.11969 D43 -1.03651 0.00005 -0.00227 0.00373 0.00147 -1.03504 D44 1.02681 -0.00001 -0.00217 0.00417 0.00199 1.02880 D45 1.00979 0.00018 -0.00199 0.00416 0.00216 1.01195 D46 3.14071 0.00005 -0.00272 0.00242 -0.00030 3.14041 D47 -1.07916 -0.00000 -0.00262 0.00285 0.00023 -1.07894 D48 -0.02098 0.00005 0.00354 0.01345 0.01700 -0.00398 D49 3.13410 0.00016 0.00281 0.01799 0.02080 -3.12828 D50 2.06051 0.00015 0.00367 0.01193 0.01560 2.07611 D51 -1.06759 0.00026 0.00294 0.01647 0.01940 -1.04820 D52 -2.11922 0.00009 0.00357 0.01234 0.01591 -2.10330 D53 1.03587 0.00020 0.00284 0.01688 0.01971 1.05558 D54 1.00902 -0.00028 0.00047 -0.00165 -0.00117 1.00785 D55 3.10470 -0.00030 0.00017 -0.00170 -0.00153 3.10317 D56 -1.08822 -0.00029 -0.00059 -0.00172 -0.00231 -1.09053 D57 -1.13112 0.00026 0.00223 0.00010 0.00234 -1.12879 D58 0.96456 0.00024 0.00193 0.00005 0.00198 0.96654 D59 3.05483 0.00025 0.00117 0.00003 0.00120 3.05603 D60 3.08794 0.00003 0.00160 -0.00064 0.00097 3.08891 D61 -1.09957 0.00001 0.00130 -0.00068 0.00061 -1.09895 D62 0.99070 0.00002 0.00054 -0.00070 -0.00017 0.99053 D63 2.37845 -0.00009 0.00429 0.00614 0.01042 2.38887 D64 -0.79305 0.00005 0.00599 0.00643 0.01242 -0.78063 D65 -1.75522 0.00003 0.00364 0.00586 0.00950 -1.74571 D66 1.35648 0.00016 0.00535 0.00615 0.01150 1.36798 D67 0.31724 0.00005 0.00398 0.00631 0.01030 0.32754 D68 -2.85425 0.00019 0.00569 0.00661 0.01229 -2.84196 D69 -0.01166 -0.00009 -0.00005 -0.00482 -0.00486 -0.01652 D70 -3.13801 -0.00009 -0.00057 -0.00507 -0.00563 3.13954 D71 3.10350 0.00001 0.00073 -0.00010 0.00063 3.10414 D72 -0.02285 0.00001 0.00021 -0.00035 -0.00014 -0.02299 D73 2.86415 0.00003 0.00018 0.00089 0.00107 2.86523 D74 -0.27881 0.00004 0.00055 0.00198 0.00253 -0.27628 D75 -0.29345 0.00002 0.00073 0.00112 0.00186 -0.29159 D76 2.84678 0.00003 0.00110 0.00221 0.00332 2.85010 D77 3.12957 0.00001 0.00055 0.00193 0.00247 3.13204 D78 -0.03059 0.00001 0.00117 0.00130 0.00247 -0.02813 D79 -0.01067 0.00001 0.00018 0.00085 0.00103 -0.00964 D80 3.11235 0.00000 0.00081 0.00022 0.00102 3.11338 D81 -3.13281 -0.00001 -0.00059 -0.00173 -0.00232 -3.13513 D82 -0.00016 -0.00000 -0.00086 -0.00141 -0.00228 -0.00243 D83 0.00745 -0.00000 -0.00024 -0.00066 -0.00090 0.00655 D84 3.14010 0.00001 -0.00050 -0.00035 -0.00085 3.13925 D85 0.00659 -0.00000 0.00008 -0.00036 -0.00028 0.00630 D86 3.13872 -0.00001 0.00026 -0.00075 -0.00050 3.13823 D87 -3.11667 -0.00000 -0.00055 0.00027 -0.00028 -3.11695 D88 0.01546 -0.00000 -0.00038 -0.00012 -0.00049 0.01497 D89 3.13912 -0.00000 -0.00027 -0.00105 -0.00132 3.13780 D90 0.00082 0.00000 -0.00028 -0.00033 -0.00061 0.00021 D91 0.00696 -0.00000 -0.00043 -0.00067 -0.00111 0.00585 D92 -3.13134 0.00000 -0.00045 0.00005 -0.00039 -3.13173 D93 3.14089 0.00001 0.00022 0.00124 0.00146 -3.14083 D94 0.00330 -0.00000 0.00051 0.00066 0.00117 0.00447 D95 -0.00399 -0.00000 0.00023 0.00052 0.00074 -0.00325 D96 -3.14159 -0.00001 0.00052 -0.00007 0.00046 -3.14113 D97 -0.00021 0.00000 0.00003 -0.00002 0.00002 -0.00020 D98 -3.13282 -0.00001 0.00030 -0.00033 -0.00003 -3.13285 D99 3.13737 0.00001 -0.00027 0.00057 0.00030 3.13768 D100 0.00477 -0.00000 0.00000 0.00025 0.00026 0.00502 D101 -3.12652 0.00002 -0.00051 0.00176 0.00123 -3.12528 D102 0.01439 0.00005 0.00074 0.00268 0.00342 0.01781 D103 0.00232 -0.00008 0.00019 -0.00254 -0.00235 -0.00004 D104 -3.13996 -0.00005 0.00144 -0.00161 -0.00017 -3.14013 D105 -0.01317 0.00009 0.00074 0.00107 0.00180 -0.01137 D106 3.12598 -0.00002 0.00055 -0.00111 -0.00057 3.12542 D107 3.14149 0.00020 -0.00000 0.00549 0.00549 -3.13620 D108 -0.00254 0.00008 -0.00019 0.00331 0.00312 0.00058 D109 3.14031 0.00003 -0.00023 0.00074 0.00051 3.14082 D110 -0.00071 0.00002 -0.00007 0.00008 -0.00000 -0.00071 D111 -0.00060 -0.00001 -0.00152 -0.00019 -0.00170 -0.00229 D112 3.14157 -0.00001 -0.00136 -0.00085 -0.00220 3.13937 D113 3.14133 0.00003 0.00011 0.00111 0.00122 -3.14063 D114 0.00050 -0.00001 0.00032 -0.00036 -0.00003 0.00046 D115 -0.00084 0.00004 -0.00004 0.00178 0.00174 0.00090 D116 3.14151 -0.00001 0.00016 0.00031 0.00048 -3.14120 D117 0.00067 -0.00004 0.00004 -0.00106 -0.00102 -0.00035 D118 -3.13965 -0.00007 -0.00002 -0.00216 -0.00218 3.14135 D119 3.14150 0.00001 -0.00018 0.00043 0.00026 -3.14143 D120 0.00117 -0.00002 -0.00025 -0.00067 -0.00091 0.00026 D121 3.14025 -0.00014 -0.00011 -0.00367 -0.00378 3.13647 D122 0.00106 -0.00002 0.00007 -0.00152 -0.00145 -0.00039 D123 -0.00258 -0.00011 -0.00005 -0.00260 -0.00264 -0.00523 D124 3.14141 0.00001 0.00014 -0.00045 -0.00031 3.14110 Item Value Threshold Converged? Maximum Force 0.000872 0.000002 NO RMS Force 0.000176 0.000001 NO Maximum Displacement 0.110893 0.000006 NO RMS Displacement 0.025998 0.000004 NO Predicted change in Energy=-4.003720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980886 7.931404 6.675034 2 9 0 -1.984964 10.845666 2.815166 3 9 0 2.367045 9.353904 -0.047687 4 8 0 1.069028 8.409377 4.465088 5 7 0 1.121984 11.173129 5.108816 6 7 0 2.118129 10.883586 5.970101 7 7 0 2.728222 12.567953 4.587077 8 7 0 -0.494114 7.384441 6.481864 9 7 0 3.795394 4.296070 11.981114 10 6 0 3.054115 11.745815 5.616820 11 6 0 1.502176 12.171684 4.293184 12 6 0 -0.110569 10.418041 5.119354 13 6 0 -0.064534 9.184930 4.177500 14 6 0 -1.365590 8.338991 4.369066 15 6 0 -1.386463 7.121782 3.437499 16 6 0 -1.486315 7.881764 5.796254 17 6 0 -2.195264 7.238375 8.030281 18 6 0 -0.869305 7.022237 7.757101 19 6 0 3.001591 4.759604 11.269278 20 6 0 0.124580 6.445846 8.672218 21 6 0 -0.117351 6.370404 10.051631 22 6 0 0.819912 5.815352 10.906607 23 6 0 2.029466 5.328899 10.390853 24 6 0 2.286890 5.405295 9.015678 25 6 0 1.339676 5.959617 8.169670 26 6 0 0.060381 9.647589 2.732070 27 6 0 1.169738 9.281967 1.969177 28 6 0 1.286253 9.722671 0.660465 29 6 0 0.331714 10.526932 0.058626 30 6 0 -0.779386 10.899274 0.807718 31 6 0 -0.894311 10.458608 2.115884 32 1 0 4.006661 11.786042 6.128016 33 1 0 0.860959 12.579376 3.524222 34 1 0 0.881075 7.957595 5.312082 35 1 0 -2.222498 8.978072 4.139579 36 1 0 -2.746581 7.015281 8.932521 37 1 0 -1.039100 6.763901 10.467189 38 1 0 0.625148 5.764249 11.972296 39 1 0 3.222718 5.028348 8.617345 40 1 0 1.533589 6.012223 7.104210 41 1 0 1.935254 8.652452 2.405587 42 1 0 0.456293 10.852390 -0.967995 43 1 0 -1.558179 11.527381 0.389586 44 1 0 -0.932353 11.081303 4.845058 45 1 0 -0.260119 10.085920 6.147888 46 1 0 -0.508594 6.495582 3.613066 47 1 0 -2.283876 6.523575 3.614268 48 1 0 -1.387002 7.438113 2.391542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937951 0.000000 3 F 8.707401 5.418603 0.000000 4 O 4.638331 4.240827 4.789793 0.000000 5 N 5.458512 3.875718 5.607966 2.838225 0.000000 6 N 5.933991 5.175947 6.214151 3.080160 1.348315 7 N 7.645329 5.321660 5.651691 4.479014 2.190376 8 N 2.553530 5.258078 7.395949 2.749780 4.341796 9 N 9.342811 12.661925 13.126840 8.991274 10.083132 10 C 7.217394 5.835397 6.187079 4.049553 2.078261 11 C 6.614456 4.012855 5.247004 3.791058 1.344215 12 C 4.103927 3.000917 5.828317 2.419555 1.445495 13 C 4.039073 2.881328 4.877841 1.403265 2.495619 14 C 2.844784 3.013577 5.871143 2.437527 3.842863 15 C 3.698554 3.822671 5.587282 2.956903 5.049656 16 C 1.734491 4.233232 7.153127 2.929190 4.255453 17 C 1.712946 6.344619 9.515445 4.973675 5.917886 18 C 2.540911 6.347127 8.765007 4.064313 5.311173 19 C 8.182752 11.548935 12.230452 7.959437 9.089418 20 C 3.979892 7.623230 9.461617 4.737866 6.003320 21 C 4.694461 8.711049 10.819876 6.064187 7.002395 22 C 6.068769 9.931909 11.615143 6.948683 7.900090 23 C 6.758992 10.195165 11.192754 6.747331 7.929594 24 C 6.293592 9.289388 9.886482 5.587089 7.063178 25 C 4.978869 7.974799 8.949951 4.449551 6.049540 26 C 5.267025 2.371862 3.624086 2.356669 3.017150 27 C 6.418472 3.621187 2.346584 2.645965 3.665530 28 C 7.588949 4.074889 1.343718 4.030768 4.681735 29 C 7.841360 3.614845 2.351567 4.944146 5.152331 30 C 6.933992 2.342251 3.608312 4.795058 4.710589 31 C 5.614837 1.352159 4.066676 3.684129 3.678808 32 H 7.998954 6.910778 6.836882 4.774609 3.120223 33 H 6.803751 3.407020 5.042866 4.279885 2.134620 34 H 4.095493 4.773858 5.734536 0.978178 3.230946 35 H 2.845908 2.301825 6.224014 3.356116 4.116219 36 H 2.447535 7.257681 10.595398 6.038239 6.846475 37 H 4.417469 8.724042 11.352205 6.570921 7.267994 38 H 6.764690 10.792892 12.664905 7.971945 8.752725 39 H 7.119340 9.727611 9.722417 5.771565 7.381137 40 H 4.924219 7.357872 7.937954 3.595432 5.548511 41 H 6.551069 4.510659 2.587863 2.247438 3.784530 42 H 8.874809 4.502454 2.596805 5.988501 6.121572 43 H 7.379837 2.555449 4.508059 5.764884 5.438741 44 H 4.179373 2.298690 6.148893 3.359925 2.073234 45 H 3.510326 3.828752 6.769268 2.721993 2.042524 46 H 4.189207 4.662568 5.462638 2.622487 5.174504 47 H 3.440363 4.405494 6.561382 3.939810 5.954151 48 H 4.596967 3.485461 4.869595 3.357831 5.256324 6 7 8 9 10 6 N 0.000000 7 N 2.263198 0.000000 8 N 4.396559 6.390811 0.000000 9 N 9.074186 11.146061 7.627560 0.000000 10 C 1.320726 1.357383 5.688569 9.826109 0.000000 11 C 2.202419 1.321587 5.629671 11.242260 2.083721 12 C 2.430555 3.600580 3.347577 9.990937 3.467807 13 C 3.295887 4.405915 2.955739 9.984808 4.284361 14 C 4.601584 5.889902 2.476803 10.046106 5.718141 15 C 5.731266 6.921918 3.183305 10.384106 6.771252 16 C 4.693951 6.417539 1.304551 8.888540 5.964779 17 C 6.011427 8.031237 2.304960 7.755916 7.327877 18 C 5.198860 7.331182 1.377748 6.858111 6.502785 19 C 8.146467 10.280897 6.482982 1.162625 8.986667 20 C 5.564998 7.806889 2.461989 5.389361 6.782868 21 C 6.482674 8.738892 3.730074 4.830667 7.656421 22 C 7.193153 9.443290 4.875147 3.509455 8.254932 23 C 7.099680 9.304621 5.086640 2.591171 8.063380 24 C 6.270222 8.432731 4.251025 3.507103 7.234850 25 C 5.448813 7.644157 2.870819 4.829601 6.552589 26 C 4.030740 4.368862 4.414777 11.319624 4.656907 27 C 4.412712 4.481069 5.170431 11.488783 4.788186 28 C 5.498362 5.058971 6.521175 12.802378 5.637722 29 C 6.185792 5.515061 7.198279 13.891236 6.307985 30 C 5.919970 5.419535 6.680671 13.761384 6.208045 31 C 4.910233 4.866095 5.354665 12.541649 5.431715 32 H 2.099028 2.149484 6.305258 9.508053 1.081796 33 H 3.230868 2.148596 6.129537 12.196028 3.143840 34 H 3.244181 5.019261 1.894213 8.147147 4.377851 35 H 5.081618 6.131650 3.318624 10.937360 6.138835 36 H 6.885137 8.926842 3.348971 7.712682 8.186568 37 H 6.867583 9.080498 4.069999 5.635113 8.068454 38 H 8.028882 10.259375 5.832891 3.493721 9.059309 39 H 6.520109 8.563482 4.891451 3.489862 7.359071 40 H 5.035679 7.123251 2.526238 5.643150 6.115423 41 H 4.209176 4.551796 4.911793 10.683113 4.597038 42 H 7.134413 6.242086 8.272263 14.893433 7.134891 43 H 6.713559 6.088922 7.443926 14.673654 6.974594 44 H 3.257339 3.959355 4.066691 10.923108 4.114501 45 H 2.514745 4.186502 2.732084 9.164937 3.744520 46 H 5.631151 6.949774 3.003378 9.663663 6.653786 47 H 6.628521 7.912142 3.488187 10.579387 7.731504 48 H 6.079746 6.933304 4.186987 11.344142 6.977266 11 12 13 14 15 11 C 0.000000 12 C 2.521660 0.000000 13 C 3.374710 1.552344 0.000000 14 C 4.787419 2.541743 1.563668 0.000000 15 C 5.880301 3.914315 2.559624 1.532922 0.000000 16 C 5.440011 2.963709 2.517949 1.503495 2.480175 17 C 7.209334 4.788499 4.813835 3.912059 4.664911 18 C 6.643753 4.366334 4.258925 3.668640 4.351588 19 C 10.288492 8.917680 8.903817 8.916121 9.282869 20 C 7.338864 5.334460 5.266957 4.931705 5.490211 21 C 8.332912 6.380499 6.513813 6.142066 6.776573 22 C 9.198142 7.452707 7.577413 7.340615 7.896989 23 C 9.180594 7.633336 7.606547 7.539826 7.951863 24 C 8.288652 6.786514 6.574405 6.598347 6.896081 25 C 7.324161 5.593316 5.320890 5.236839 5.583539 26 C 3.299531 2.514348 1.522802 2.534872 2.995111 27 C 3.723169 3.585173 2.531706 3.616153 3.654660 28 C 4.386449 4.724018 3.805697 4.764511 4.649727 29 C 4.691127 5.081185 4.350069 5.123262 5.095484 30 C 4.355804 4.389659 3.847781 4.425142 4.642601 31 C 3.663115 3.104308 2.561454 3.129170 3.622608 32 H 3.128542 4.454258 5.210080 6.620963 7.621023 33 H 1.081053 2.856516 3.578488 4.863347 5.902860 34 H 4.379779 2.659755 1.920365 2.466221 3.058492 35 H 4.908763 2.737465 2.168187 1.093334 2.153527 36 H 8.134118 5.750441 5.874604 4.948178 5.661848 37 H 8.591888 6.543259 6.809651 6.306711 7.047359 38 H 10.039580 8.316362 8.540232 8.270517 8.873118 39 H 8.525601 7.238475 6.913423 7.075365 7.242777 40 H 6.770658 5.104326 4.602792 4.615204 4.816907 41 H 4.016911 3.829782 2.724401 3.853450 3.800210 42 H 5.523985 6.129095 5.433949 6.174193 6.059832 43 H 5.001898 5.069213 4.697483 5.102860 5.359904 44 H 2.724046 1.091093 2.189743 2.816832 4.226730 45 H 3.300913 1.091124 2.175423 2.727276 4.171447 46 H 6.060023 4.220546 2.783588 2.168901 1.092522 47 H 6.833465 4.706953 3.510771 2.169955 1.092908 48 H 5.862618 4.236769 2.826647 2.173164 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430521 0.000000 18 C 2.228095 1.370952 0.000000 19 C 7.735837 6.606263 5.695501 0.000000 20 C 3.595554 2.534139 1.468833 4.226740 0.000000 21 C 4.718739 3.026046 2.501037 3.715527 1.402498 22 C 5.975320 4.403355 3.772190 2.450685 2.423532 23 C 6.323620 5.202571 4.266956 1.428550 2.798190 24 C 5.543885 4.941750 3.762989 2.450801 2.424107 25 C 4.161006 3.761709 2.485754 3.716122 1.401939 26 C 3.860004 6.242057 5.745235 10.267767 6.748380 27 C 4.864330 7.227481 6.539430 10.502349 7.353006 28 C 6.119837 8.520967 7.893100 11.837286 8.733571 29 C 6.574383 8.985961 8.543527 12.886777 9.533736 30 C 5.872871 8.220237 7.958230 12.705730 9.082980 31 C 4.531635 6.858751 6.605497 11.464786 7.754089 32 H 6.747314 7.922358 7.008767 8.764335 7.075395 33 H 5.721834 7.627015 7.196727 11.212361 8.041412 34 H 2.417583 4.167703 3.149102 7.086037 3.761407 35 H 2.118591 4.262023 4.329305 9.793834 5.697873 36 H 3.489302 1.080629 2.214910 6.602272 2.938635 37 H 4.823613 2.738679 2.727662 4.581238 2.162690 38 H 6.861898 5.066287 4.645836 2.674140 3.406708 39 H 6.186721 5.880764 4.632522 2.674672 3.407458 40 H 3.784937 4.033039 2.687061 4.590411 2.152205 41 H 4.878290 7.120250 6.257943 9.739423 6.886095 42 H 7.638941 10.052901 9.620529 13.905087 10.604780 43 H 6.521331 8.785310 8.663207 13.600074 9.861829 44 H 3.383593 5.148659 4.995998 9.834145 6.103419 45 H 2.546666 3.923863 3.513805 8.076944 4.446388 46 H 2.764732 4.786270 4.192911 8.599569 5.098862 47 H 2.691067 4.474367 4.405989 9.468207 5.602638 48 H 3.434931 5.699873 5.406495 10.259062 6.535775 21 22 23 24 25 21 C 0.000000 22 C 1.384749 0.000000 23 C 2.410109 1.402019 0.000000 24 C 2.790162 2.428123 1.401146 0.000000 25 C 2.415254 2.789587 2.409828 1.385719 0.000000 26 C 8.021689 9.060132 9.010290 7.901780 6.693670 27 C 8.686763 9.592574 9.342939 8.119717 7.036548 28 C 10.069846 10.975794 10.702245 9.457833 8.399500 29 C 10.832291 11.837061 11.690031 10.501555 9.362979 30 C 10.314983 11.418914 11.434824 10.341976 9.115316 31 C 8.960644 10.088370 10.165505 9.124865 7.866380 32 H 7.856931 8.284893 7.985974 7.211806 6.725206 33 H 9.061760 10.012658 10.054126 9.146410 8.101270 34 H 5.096995 5.990965 5.832903 4.712449 3.516823 35 H 6.795876 8.065465 8.394884 7.541595 6.167802 36 H 2.929356 4.249320 5.270791 5.285338 4.288807 37 H 1.084966 2.132783 3.388385 3.874907 3.403534 38 H 2.146552 1.084544 2.159305 3.410545 3.874104 39 H 3.874835 3.410803 2.158591 1.084681 2.147910 40 H 3.397232 3.873799 3.393354 2.142320 1.084239 41 H 8.239109 9.031084 8.649818 7.372990 6.389892 42 H 11.910055 12.903881 12.728207 11.519360 10.402717 43 H 11.046516 12.202063 12.301127 11.254953 9.996363 44 H 7.068607 8.218459 8.521641 7.744331 6.515124 45 H 5.391164 6.484569 6.773049 6.051423 4.865524 46 H 6.451655 7.444688 7.330845 6.179941 4.946311 47 H 6.793889 7.956965 8.121224 7.163636 5.848065 48 H 7.837664 8.944840 8.950419 7.842768 6.558009 26 27 28 29 30 26 C 0.000000 27 C 1.395120 0.000000 28 C 2.408308 1.385829 0.000000 29 C 2.827396 2.429491 1.385709 0.000000 30 C 2.444393 2.786352 2.381795 1.390799 0.000000 31 C 1.396021 2.380400 2.722997 2.395854 1.385169 32 H 5.628371 5.622675 6.446103 7.206115 7.210976 33 H 3.140670 3.658745 4.067277 4.062386 3.590664 34 H 3.191563 3.607257 4.991714 5.873847 5.630267 35 H 2.764212 4.038597 4.996999 5.057385 4.107906 36 H 7.297511 8.304431 9.592738 10.027641 9.217791 37 H 8.328059 9.134322 10.503972 11.152475 10.510668 38 H 10.038977 10.617595 12.002654 12.833736 12.368872 39 H 8.122451 8.155129 9.439200 10.575632 10.558166 40 H 5.873826 6.098539 7.439789 8.453836 8.299334 41 H 2.147565 1.082939 2.147562 3.404885 3.869195 42 H 3.911365 3.406201 2.148716 1.084156 2.163853 43 H 3.411831 3.870210 3.379519 2.163823 1.084376 44 H 2.739667 3.990876 4.927364 4.981478 4.044335 45 H 3.458709 4.489149 5.712708 6.133830 5.426657 46 H 3.321902 3.644600 4.727942 5.439847 5.228366 47 H 4.004157 4.716195 5.630718 5.959090 5.411742 48 H 2.663205 3.180426 3.919455 4.235243 3.854522 31 32 33 34 35 31 C 0.000000 32 H 6.471384 0.000000 33 H 3.092256 4.159876 0.000000 34 H 4.429756 5.009196 4.955573 0.000000 35 H 2.837500 7.116249 4.780770 3.471066 0.000000 36 H 7.858367 8.731076 8.557055 5.211087 5.205718 37 H 9.133242 8.337268 9.253905 5.629130 6.807468 38 H 11.022460 9.047222 10.856865 7.016746 8.932480 39 H 9.418420 7.244153 9.409348 4.998854 8.080908 40 H 7.109742 6.356574 7.509743 2.724329 5.629697 41 H 3.369356 5.288345 4.222106 3.168885 4.516598 42 H 3.389618 7.989380 4.829725 6.928177 6.064347 43 H 2.136142 7.997746 4.096934 6.551664 4.582875 44 H 2.799569 5.151359 2.684175 3.642003 2.566273 45 H 4.098555 4.593062 3.789164 2.555516 3.018537 46 H 4.253928 7.396044 6.236675 2.637293 3.062260 47 H 4.434019 8.578074 6.824281 3.867286 2.510831 48 H 3.072804 7.871298 5.724411 3.734111 2.474906 36 37 38 39 40 36 H 0.000000 37 H 2.309521 0.000000 38 H 4.708914 2.456497 0.000000 39 H 6.299188 4.959552 4.306346 0.000000 40 H 4.761166 4.300393 4.958328 2.471991 0.000000 41 H 8.197607 8.797888 10.078691 7.305999 5.404554 42 H 11.090627 12.235823 13.905712 11.552112 9.473557 43 H 9.734119 11.158775 13.120205 11.523473 9.222916 44 H 6.044114 7.089409 9.027425 8.254273 6.072908 45 H 4.833787 5.504451 7.306454 6.618716 4.552686 46 H 5.794417 6.879856 8.467404 6.412352 4.073356 47 H 5.360941 6.969200 8.882321 7.588745 5.197520 48 H 6.694150 8.111206 9.931838 8.112774 5.724705 41 42 43 44 45 41 H 0.000000 42 H 4.290467 0.000000 43 H 4.953136 2.521257 0.000000 44 H 4.480346 5.980996 4.521269 0.000000 45 H 4.569388 7.192810 6.076250 1.772020 0.000000 46 H 3.475987 6.395225 6.067244 4.767201 4.401998 47 H 4.877917 6.873449 5.996939 4.910636 4.817170 48 H 3.537259 5.132399 4.556232 4.415799 4.731901 46 47 48 46 H 0.000000 47 H 1.775503 0.000000 48 H 1.775411 1.770825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302116 0.0728813 0.0657535 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4989869854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.007247 -0.006958 0.011443 Rot= 1.000000 0.000330 -0.000037 -0.000196 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 4.00D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75136548 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 -0.000041815 -0.000188325 -0.000076165 2 9 -0.000433988 -0.000126917 0.000086438 3 9 -0.000405908 0.000159620 0.000190516 4 8 -0.000686955 -0.000224968 0.000427037 5 7 -0.001433142 -0.000986646 -0.000404023 6 7 0.000176437 0.000969278 -0.000844437 7 7 -0.000289338 -0.000873442 0.000522437 8 7 -0.000213097 -0.000226428 -0.000069995 9 7 -0.000343093 0.000135153 -0.000107743 10 6 0.001612769 0.000262405 0.000686539 11 6 -0.000346051 0.000380791 0.000030253 12 6 0.000237596 0.000348819 0.000192741 13 6 0.000476330 -0.000055191 0.000085030 14 6 0.000405096 -0.000034391 0.000141510 15 6 -0.000165555 -0.000036934 0.000006879 16 6 -0.000056728 -0.000057499 0.000149162 17 6 -0.000025810 0.000237349 0.000269859 18 6 -0.000034583 -0.000160653 -0.000261238 19 6 0.000553052 -0.000227101 0.000094689 20 6 0.000057202 -0.000016343 -0.000010185 21 6 0.000126876 -0.000087489 -0.000047196 22 6 -0.000109895 0.000089285 -0.000307262 23 6 -0.000038089 -0.000011312 0.000116085 24 6 -0.000303995 0.000124836 0.000046097 25 6 -0.000017247 -0.000014242 0.000050184 26 6 0.000075398 0.000224623 -0.000241056 27 6 -0.000048708 -0.000126622 -0.000071292 28 6 0.000420978 -0.000144902 -0.000404407 29 6 -0.000008760 0.000020862 0.000034452 30 6 0.000008717 -0.000048737 0.000085912 31 6 0.000351104 0.000026923 -0.000232382 32 1 0.000142317 0.000041611 0.000052873 33 1 -0.000076449 -0.000103326 -0.000110624 34 1 0.000466911 0.000361027 -0.000180298 35 1 -0.000084591 0.000240474 -0.000114060 36 1 0.000007974 0.000013472 0.000017816 37 1 -0.000046084 0.000047679 0.000003663 38 1 0.000060755 -0.000036868 0.000047777 39 1 0.000048695 -0.000021646 0.000040002 40 1 -0.000031607 0.000013840 0.000000296 41 1 -0.000066071 0.000122447 0.000046322 42 1 0.000052063 -0.000029092 0.000010163 43 1 -0.000046317 0.000006607 0.000028273 44 1 0.000020633 -0.000052697 -0.000079987 45 1 -0.000009024 0.000063101 0.000104130 46 1 0.000004409 0.000049389 -0.000014996 47 1 0.000000236 -0.000033663 0.000014080 48 1 0.000057348 -0.000014156 -0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612769 RMS 0.000308163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001250450 RMS 0.000217016 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= -2.13D-06 DEPred=-4.00D-05 R= 5.33D-02 Trust test= 5.33D-02 RLast= 8.78D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00333 0.00554 0.00755 0.00833 Eigenvalues --- 0.01109 0.01177 0.01310 0.01488 0.01682 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 0.02457 Eigenvalues --- 0.02484 0.02530 0.02561 0.04244 0.04508 Eigenvalues --- 0.04996 0.05376 0.05506 0.05593 0.05633 Eigenvalues --- 0.05901 0.06724 0.07250 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 0.16029 0.16317 0.16471 Eigenvalues --- 0.17347 0.18745 0.20821 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 0.25029 0.25166 Eigenvalues --- 0.26218 0.27422 0.29048 0.29174 0.29577 Eigenvalues --- 0.30655 0.32370 0.33395 0.34360 0.34439 Eigenvalues --- 0.34491 0.34566 0.34598 0.34757 0.35335 Eigenvalues --- 0.35412 0.35419 0.35454 0.35476 0.35498 Eigenvalues --- 0.35610 0.35702 0.35824 0.35867 0.35949 Eigenvalues --- 0.36921 0.39201 0.41000 0.41724 0.42456 Eigenvalues --- 0.42982 0.43134 0.45069 0.45419 0.45517 Eigenvalues --- 0.46739 0.46766 0.47004 0.47131 0.47613 Eigenvalues --- 0.47789 0.48114 0.48208 0.49250 0.52229 Eigenvalues --- 0.52653 0.53929 0.54406 0.56849 0.59529 Eigenvalues --- 0.63241 0.64451 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.41665376D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50621 1.45709 -0.23403 -0.20882 -0.20823 RFO-DIIS coefs: -0.31222 Iteration 1 RMS(Cart)= 0.01766298 RMS(Int)= 0.00004791 Iteration 2 RMS(Cart)= 0.00009332 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 0.00008 0.00105 -0.00073 0.00032 3.27804 R2 3.23700 0.00001 -0.00021 0.00045 0.00024 3.23724 R3 2.55521 0.00036 0.00011 0.00052 0.00063 2.55584 R4 2.53926 -0.00047 -0.00029 -0.00068 -0.00097 2.53829 R5 2.65179 -0.00020 -0.00021 -0.00055 -0.00076 2.65102 R6 1.84849 -0.00041 -0.00091 0.00012 -0.00079 1.84770 R7 2.54795 0.00064 0.00071 -0.00020 0.00051 2.54845 R8 2.54020 -0.00011 -0.00012 0.00033 0.00021 2.54041 R9 2.73159 -0.00034 0.00013 -0.00127 -0.00114 2.73045 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 2.49744 0.00058 0.00061 -0.00063 -0.00003 2.49741 R13 2.46524 -0.00022 -0.00025 -0.00018 -0.00042 2.46482 R14 2.60357 -0.00010 0.00019 -0.00052 -0.00033 2.60324 R15 2.19704 -0.00035 0.00008 -0.00035 -0.00027 2.19677 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 2.93351 0.00012 0.00073 -0.00092 -0.00019 2.93331 R19 2.06187 -0.00003 -0.00027 0.00044 0.00017 2.06203 R20 2.06193 0.00008 -0.00019 0.00061 0.00041 2.06234 R21 2.95490 0.00027 0.00110 -0.00155 -0.00046 2.95445 R22 2.87768 0.00046 0.00075 0.00015 0.00090 2.87858 R23 2.89680 0.00003 -0.00008 0.00015 0.00006 2.89686 R24 2.84119 0.00011 0.00059 -0.00110 -0.00051 2.84068 R25 2.06610 0.00023 -0.00007 0.00056 0.00049 2.06659 R26 2.06457 -0.00003 -0.00001 -0.00004 -0.00004 2.06452 R27 2.06530 0.00002 -0.00018 0.00030 0.00012 2.06541 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 2.77569 -0.00007 -0.00003 -0.00014 -0.00016 2.77553 R32 2.69957 0.00017 -0.00030 0.00074 0.00045 2.70001 R33 2.65034 -0.00012 0.00033 -0.00070 -0.00037 2.64996 R34 2.64928 -0.00016 0.00050 -0.00098 -0.00048 2.64880 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 0.00049 -0.00075 -0.00026 2.64917 R38 2.04949 0.00004 0.00007 0.00001 0.00007 2.04957 R39 2.64778 -0.00011 0.00026 -0.00055 -0.00029 2.64749 R40 2.61863 -0.00008 -0.00029 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 2.63810 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 -0.00017 2.04629 R47 2.61861 -0.00005 0.00021 -0.00027 -0.00006 2.61855 R48 2.62823 0.00002 -0.00020 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 0.00008 0.00006 2.04923 A1 1.56487 0.00004 0.00032 -0.00054 -0.00022 1.56465 A2 1.85199 0.00049 0.00026 0.00242 0.00268 1.85467 A3 1.91576 -0.00077 -0.00133 -0.00017 -0.00151 1.91425 A4 2.10963 0.00066 0.00003 0.00106 0.00109 2.11072 A5 2.25705 0.00011 0.00125 -0.00080 0.00045 2.25749 A6 1.78495 0.00120 0.00243 0.00001 0.00245 1.78740 A7 1.78219 0.00093 0.00180 0.00022 0.00202 1.78421 A8 1.96011 0.00002 -0.00021 0.00005 -0.00016 1.95994 A9 2.01329 -0.00125 -0.00263 -0.00007 -0.00269 2.01059 A10 2.11987 0.00067 0.00141 0.00011 0.00152 2.12138 A11 2.15001 0.00058 0.00121 -0.00003 0.00118 2.15119 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 2.20851 0.00015 0.00080 -0.00036 0.00043 2.20895 A15 1.96626 -0.00021 -0.00105 0.00046 -0.00059 1.96568 A16 1.89953 0.00005 0.00081 -0.00090 -0.00009 1.89944 A17 1.85745 0.00007 0.00028 0.00028 0.00057 1.85802 A18 1.93123 -0.00003 -0.00008 -0.00106 -0.00115 1.93009 A19 1.91155 0.00015 0.00058 0.00038 0.00096 1.91251 A20 1.89523 -0.00002 -0.00052 0.00092 0.00040 1.89564 A21 1.91626 -0.00025 0.00049 -0.00026 0.00023 1.91649 A22 1.92627 0.00029 0.00050 -0.00038 0.00011 1.92638 A23 1.87149 0.00017 -0.00006 0.00136 0.00131 1.87279 A24 1.90788 0.00018 0.00037 -0.00084 -0.00048 1.90740 A25 1.91452 0.00010 -0.00056 0.00026 -0.00030 1.91422 A26 1.92720 -0.00050 -0.00074 -0.00010 -0.00084 1.92636 A27 1.94599 -0.00002 -0.00037 0.00075 0.00038 1.94637 A28 1.92583 0.00076 0.00229 -0.00193 0.00035 1.92619 A29 1.88619 -0.00039 -0.00073 -0.00038 -0.00111 1.88507 A30 1.91165 -0.00053 0.00056 -0.00135 -0.00081 1.91084 A31 1.90277 0.00018 -0.00082 0.00147 0.00065 1.90342 A32 1.89027 -0.00001 -0.00098 0.00154 0.00056 1.89083 A33 1.92466 -0.00005 -0.00001 -0.00071 -0.00072 1.92394 A34 1.92571 0.00003 -0.00024 0.00076 0.00052 1.92623 A35 1.93032 0.00002 0.00007 0.00013 0.00019 1.93052 A36 1.89661 0.00001 0.00014 -0.00008 0.00007 1.89667 A37 1.89667 -0.00002 0.00009 -0.00050 -0.00042 1.89625 A38 1.88900 0.00001 -0.00003 0.00040 0.00036 1.88936 A39 1.98232 -0.00002 -0.00030 0.00060 0.00028 1.98260 A40 2.14292 -0.00002 -0.00144 0.00162 0.00017 2.14309 A41 2.15765 0.00003 0.00172 -0.00217 -0.00046 2.15719 A42 1.92807 -0.00015 -0.00051 0.00035 -0.00016 1.92790 A43 2.10611 0.00008 0.00043 -0.00019 0.00024 2.10635 A44 2.24883 0.00006 0.00004 -0.00018 -0.00014 2.24868 A45 1.98928 0.00011 0.00074 -0.00043 0.00031 1.98959 A46 2.08928 -0.00010 -0.00039 -0.00001 -0.00041 2.08887 A47 2.20454 -0.00002 -0.00035 0.00045 0.00011 2.20464 A48 2.11432 0.00004 0.00003 0.00027 0.00030 2.11462 A49 2.09351 -0.00003 -0.00034 0.00020 -0.00013 2.09338 A50 2.07535 -0.00002 0.00030 -0.00047 -0.00017 2.07519 A51 2.10838 -0.00000 -0.00022 0.00030 0.00007 2.10846 A52 2.09873 -0.00002 0.00029 -0.00060 -0.00031 2.09843 A53 2.07592 0.00002 -0.00006 0.00029 0.00023 2.07615 A54 2.08964 0.00008 -0.00017 0.00057 0.00040 2.09004 A55 2.09905 0.00004 -0.00017 0.00059 0.00041 2.09947 A56 2.09445 -0.00012 0.00035 -0.00116 -0.00081 2.09364 A57 2.09341 0.00013 -0.00018 0.00057 0.00039 2.09381 A58 2.09464 0.00004 -0.00027 0.00067 0.00040 2.09504 A59 2.09512 -0.00016 0.00045 -0.00124 -0.00079 2.09433 A60 2.08913 0.00011 -0.00032 0.00093 0.00061 2.08973 A61 2.09439 -0.00012 0.00037 -0.00114 -0.00077 2.09361 A62 2.09967 0.00000 -0.00005 0.00021 0.00016 2.09983 A63 2.10871 -0.00001 -0.00004 -0.00009 -0.00012 2.10858 A64 2.08339 -0.00003 0.00008 -0.00049 -0.00041 2.08299 A65 2.09105 0.00004 -0.00005 0.00058 0.00053 2.09158 A66 2.09977 0.00026 0.00063 -0.00017 0.00046 2.10024 A67 2.14048 -0.00019 -0.00025 -0.00017 -0.00043 2.14005 A68 2.04281 -0.00007 -0.00033 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 2.08711 A71 2.10132 0.00006 -0.00008 0.00046 0.00037 2.10169 A72 2.06921 0.00012 0.00020 0.00025 0.00044 2.06966 A73 2.07653 -0.00006 0.00008 -0.00029 -0.00021 2.07633 A74 2.13744 -0.00006 -0.00028 0.00004 -0.00024 2.13720 A75 2.06209 0.00002 0.00016 -0.00001 0.00015 2.06224 A76 2.10174 -0.00007 -0.00026 -0.00024 -0.00050 2.10124 A77 2.11935 0.00005 0.00010 0.00025 0.00035 2.11970 A78 2.08263 0.00002 -0.00010 0.00009 -0.00001 2.08262 A79 2.11899 0.00004 0.00010 0.00023 0.00033 2.11932 A80 2.08156 -0.00006 0.00000 -0.00032 -0.00032 2.08124 A81 2.08247 -0.00002 -0.00011 0.00017 0.00006 2.08253 A82 2.05360 -0.00004 -0.00021 0.00014 -0.00007 2.05353 A83 2.14710 0.00006 0.00032 -0.00030 0.00002 2.14712 A84 3.14505 -0.00032 -0.00290 -0.00578 -0.00869 3.13636 A85 3.14102 0.00006 0.00201 -0.00243 -0.00042 3.14060 D1 -0.00105 0.00015 0.00304 -0.00087 0.00217 0.00111 D2 3.11518 0.00001 0.00039 0.00126 0.00163 3.11682 D3 0.00981 -0.00019 -0.00305 -0.00015 -0.00321 0.00660 D4 -3.11283 -0.00003 -0.00074 0.00055 -0.00019 -3.11302 D5 1.28119 -0.00017 -0.00716 -0.00070 -0.00786 1.27333 D6 -0.82311 -0.00042 -0.00824 0.00076 -0.00748 -0.83059 D7 -2.92303 -0.00008 -0.00760 0.00027 -0.00733 -2.93035 D8 0.00393 -0.00004 -0.00053 -0.00011 -0.00064 0.00329 D9 3.10764 -0.00001 -0.00199 0.00217 0.00019 3.10783 D10 -0.00545 0.00009 0.00053 0.00122 0.00175 -0.00370 D11 -3.13174 -0.00004 0.00040 -0.00239 -0.00200 -3.13373 D12 -3.10501 0.00003 0.00216 -0.00135 0.00082 -3.10419 D13 0.05189 -0.00010 0.00203 -0.00496 -0.00293 0.04896 D14 -1.56751 -0.00009 -0.00298 0.00092 -0.00206 -1.56957 D15 2.56705 0.00006 -0.00274 0.00261 -0.00013 2.56692 D16 0.52760 0.00002 -0.00270 0.00184 -0.00086 0.52674 D17 1.52799 -0.00006 -0.00481 0.00371 -0.00110 1.52690 D18 -0.62063 0.00009 -0.00457 0.00541 0.00083 -0.61980 D19 -2.66009 0.00005 -0.00452 0.00463 0.00011 -2.65998 D20 -0.00129 -0.00001 0.00039 -0.00106 -0.00066 -0.00195 D21 3.13272 0.00001 -0.00018 0.00051 0.00033 3.13305 D22 -0.00182 0.00005 -0.00009 0.00176 0.00166 -0.00016 D23 -3.13569 0.00003 0.00049 0.00016 0.00065 -3.13504 D24 0.00427 -0.00008 -0.00025 -0.00172 -0.00197 0.00230 D25 3.12988 0.00005 -0.00013 0.00206 0.00194 3.13181 D26 -0.00808 -0.00008 -0.00212 0.00163 -0.00049 -0.00857 D27 -3.12407 0.00007 0.00064 -0.00058 0.00004 -3.12403 D28 0.01605 -0.00007 -0.00030 -0.00178 -0.00208 0.01397 D29 -3.13897 -0.00005 -0.00044 -0.00093 -0.00136 -3.14033 D30 0.91561 0.00003 0.00559 0.00249 0.00807 0.92368 D31 3.03100 0.00035 0.00672 0.00133 0.00805 3.03905 D32 -1.13674 -0.00009 0.00570 0.00083 0.00653 -1.13021 D33 3.04644 -0.00008 0.00584 0.00087 0.00671 3.05315 D34 -1.12136 0.00024 0.00698 -0.00029 0.00669 -1.11467 D35 0.99409 -0.00020 0.00595 -0.00078 0.00517 0.99926 D36 -1.14801 -0.00003 0.00550 0.00160 0.00710 -1.14091 D37 0.96738 0.00029 0.00664 0.00043 0.00708 0.97446 D38 3.08283 -0.00015 0.00561 -0.00006 0.00555 3.08839 D39 -1.05419 -0.00007 -0.00429 0.00068 -0.00360 -1.05779 D40 1.07427 -0.00023 -0.00227 -0.00187 -0.00413 1.07015 D41 3.13811 -0.00004 -0.00259 -0.00133 -0.00392 3.13420 D42 3.11969 -0.00006 -0.00542 0.00178 -0.00365 3.11604 D43 -1.03504 -0.00022 -0.00341 -0.00077 -0.00417 -1.03921 D44 1.02880 -0.00003 -0.00373 -0.00023 -0.00396 1.02484 D45 1.01195 0.00001 -0.00450 0.00206 -0.00244 1.00951 D46 3.14041 -0.00015 -0.00248 -0.00049 -0.00297 3.13744 D47 -1.07894 0.00004 -0.00280 0.00005 -0.00276 -1.08169 D48 -0.00398 -0.00001 -0.00866 -0.00240 -0.01106 -0.01504 D49 -3.12828 -0.00010 -0.01162 -0.00059 -0.01222 -3.14050 D50 2.07611 -0.00015 -0.00842 -0.00177 -0.01019 2.06592 D51 -1.04820 -0.00024 -0.01138 0.00004 -0.01135 -1.05954 D52 -2.10330 -0.00018 -0.00879 -0.00272 -0.01151 -2.11481 D53 1.05558 -0.00027 -0.01176 -0.00091 -0.01267 1.04291 D54 1.00785 0.00030 0.00231 -0.00401 -0.00170 1.00614 D55 3.10317 0.00030 0.00233 -0.00408 -0.00175 3.10143 D56 -1.09053 0.00035 0.00217 -0.00301 -0.00084 -1.09137 D57 -1.12879 -0.00028 -0.00071 -0.00114 -0.00184 -1.13063 D58 0.96654 -0.00028 -0.00069 -0.00120 -0.00189 0.96465 D59 3.05603 -0.00024 -0.00085 -0.00014 -0.00098 3.05505 D60 3.08891 -0.00007 0.00065 -0.00307 -0.00243 3.08648 D61 -1.09895 -0.00007 0.00067 -0.00314 -0.00247 -1.10143 D62 0.99053 -0.00003 0.00051 -0.00207 -0.00157 0.98897 D63 2.38887 -0.00013 -0.00367 -0.00337 -0.00704 2.38183 D64 -0.78063 -0.00029 -0.00663 -0.00099 -0.00762 -0.78825 D65 -1.74571 -0.00001 -0.00225 -0.00462 -0.00687 -1.75258 D66 1.36798 -0.00017 -0.00522 -0.00223 -0.00745 1.36052 D67 0.32754 -0.00009 -0.00350 -0.00273 -0.00623 0.32131 D68 -2.84196 -0.00025 -0.00647 -0.00034 -0.00681 -2.84877 D69 -0.01652 0.00018 0.00257 0.00109 0.00366 -0.01286 D70 3.13954 0.00016 0.00272 0.00018 0.00290 -3.14075 D71 3.10414 0.00001 0.00002 0.00032 0.00034 3.10447 D72 -0.02299 -0.00001 0.00016 -0.00059 -0.00043 -0.02342 D73 2.86523 -0.00001 -0.00047 0.00018 -0.00029 2.86493 D74 -0.27628 -0.00004 -0.00098 0.00013 -0.00085 -0.27713 D75 -0.29159 0.00001 -0.00062 0.00113 0.00052 -0.29107 D76 2.85010 -0.00001 -0.00113 0.00109 -0.00004 2.85006 D77 3.13204 -0.00003 -0.00075 -0.00008 -0.00083 3.13121 D78 -0.02813 -0.00003 -0.00039 -0.00078 -0.00117 -0.02930 D79 -0.00964 -0.00000 -0.00025 -0.00003 -0.00028 -0.00992 D80 3.11338 -0.00001 0.00012 -0.00074 -0.00062 3.11276 D81 -3.13513 0.00003 0.00067 0.00015 0.00082 -3.13431 D82 -0.00243 0.00002 0.00040 0.00057 0.00097 -0.00147 D83 0.00655 0.00000 0.00017 0.00010 0.00028 0.00683 D84 3.13925 -0.00000 -0.00010 0.00053 0.00042 3.13967 D85 0.00630 0.00000 0.00014 -0.00017 -0.00002 0.00628 D86 3.13823 0.00000 0.00033 -0.00031 0.00002 3.13824 D87 -3.11695 0.00000 -0.00022 0.00054 0.00032 -3.11663 D88 0.01497 0.00001 -0.00004 0.00039 0.00036 0.01533 D89 3.13780 0.00001 0.00035 0.00019 0.00054 3.13834 D90 0.00021 0.00001 0.00004 0.00030 0.00034 0.00055 D91 0.00585 0.00001 0.00017 0.00032 0.00050 0.00635 D92 -3.13173 0.00000 -0.00014 0.00043 0.00029 -3.13144 D93 -3.14083 -0.00002 -0.00043 -0.00012 -0.00055 -3.14138 D94 0.00447 -0.00001 -0.00013 -0.00046 -0.00059 0.00388 D95 -0.00325 -0.00001 -0.00012 -0.00023 -0.00034 -0.00359 D96 -3.14113 -0.00000 0.00018 -0.00057 -0.00039 -3.14152 D97 -0.00020 0.00000 0.00001 0.00003 0.00003 -0.00016 D98 -3.13285 0.00001 0.00029 -0.00039 -0.00011 -3.13296 D99 3.13768 -0.00000 -0.00029 0.00037 0.00008 3.13775 D100 0.00502 0.00000 -0.00001 -0.00005 -0.00007 0.00496 D101 -3.12528 -0.00003 -0.00107 0.00050 -0.00057 -3.12585 D102 0.01781 -0.00008 -0.00150 -0.00056 -0.00205 0.01576 D103 -0.00004 0.00006 0.00174 -0.00121 0.00053 0.00049 D104 -3.14013 0.00000 0.00131 -0.00227 -0.00096 -3.14108 D105 -0.01137 -0.00013 -0.00058 -0.00185 -0.00244 -0.01381 D106 3.12542 0.00005 0.00089 -0.00011 0.00077 3.12619 D107 -3.13620 -0.00022 -0.00347 -0.00009 -0.00357 -3.13977 D108 0.00058 -0.00005 -0.00200 0.00165 -0.00035 0.00023 D109 3.14082 -0.00002 -0.00057 0.00039 -0.00018 3.14064 D110 -0.00071 -0.00002 -0.00033 0.00017 -0.00016 -0.00086 D111 -0.00229 0.00003 -0.00015 0.00146 0.00131 -0.00098 D112 3.13937 0.00003 0.00010 0.00124 0.00134 3.14071 D113 -3.14063 -0.00003 -0.00068 0.00030 -0.00038 -3.14101 D114 0.00046 0.00002 0.00024 -0.00012 0.00012 0.00059 D115 0.00090 -0.00003 -0.00093 0.00052 -0.00041 0.00049 D116 -3.14120 0.00001 -0.00001 0.00010 0.00010 -3.14110 D117 -0.00035 0.00004 0.00070 -0.00012 0.00058 0.00023 D118 3.14135 0.00008 0.00131 -0.00004 0.00127 -3.14057 D119 -3.14143 -0.00000 -0.00024 0.00030 0.00007 -3.14136 D120 0.00026 0.00003 0.00037 0.00039 0.00076 0.00102 D121 3.13647 0.00017 0.00224 0.00072 0.00296 3.13943 D122 -0.00039 -0.00000 0.00079 -0.00099 -0.00020 -0.00060 D123 -0.00523 0.00013 0.00164 0.00064 0.00228 -0.00294 D124 3.14110 -0.00004 0.00020 -0.00108 -0.00088 3.14022 Item Value Threshold Converged? Maximum Force 0.001250 0.000002 NO RMS Force 0.000217 0.000001 NO Maximum Displacement 0.073028 0.000006 NO RMS Displacement 0.017665 0.000004 NO Predicted change in Energy=-3.055357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975643 7.948356 6.684451 2 9 0 -1.997578 10.816881 2.802668 3 9 0 2.385722 9.367351 -0.033940 4 8 0 1.072144 8.416995 4.476653 5 7 0 1.117080 11.188651 5.099844 6 7 0 2.118412 10.911322 5.959551 7 7 0 2.714761 12.587965 4.564519 8 7 0 -0.492831 7.384590 6.486039 9 7 0 3.779695 4.257668 11.978657 10 6 0 3.049610 11.775861 5.599107 11 6 0 1.489458 12.184619 4.277289 12 6 0 -0.110765 10.427245 5.119173 13 6 0 -0.061032 9.190100 4.182980 14 6 0 -1.361765 8.344306 4.375403 15 6 0 -1.382537 7.125405 3.445995 16 6 0 -1.482969 7.888580 5.802746 17 6 0 -2.190944 7.253219 8.039316 18 6 0 -0.867716 7.025430 7.762041 19 6 0 2.994039 4.726874 11.261753 20 6 0 0.124039 6.440798 8.674095 21 6 0 -0.113911 6.367208 10.054099 22 6 0 0.821019 5.803424 10.905851 23 6 0 2.024403 5.305935 10.386582 24 6 0 2.277639 5.380878 9.010706 25 6 0 1.332946 5.943968 8.167708 26 6 0 0.065031 9.647099 2.735348 27 6 0 1.181733 9.290950 1.978745 28 6 0 1.298230 9.726158 0.668069 29 6 0 0.336264 10.515478 0.058396 30 6 0 -0.782565 10.877697 0.800956 31 6 0 -0.897233 10.442732 2.110939 32 1 0 4.003674 11.824687 6.106898 33 1 0 0.844434 12.582808 3.506387 34 1 0 0.887840 7.973443 5.328304 35 1 0 -2.218196 8.983988 4.144584 36 1 0 -2.741288 7.034891 8.943294 37 1 0 -1.030658 6.769398 10.472608 38 1 0 0.629684 5.753636 11.972263 39 1 0 3.208951 4.995675 8.609632 40 1 0 1.523700 5.995560 7.101612 41 1 0 1.953405 8.674219 2.422291 42 1 0 0.461271 10.836782 -0.969458 43 1 0 -1.568062 11.493032 0.376341 44 1 0 -0.937025 11.084328 4.843110 45 1 0 -0.255455 10.100060 6.150214 46 1 0 -0.503612 6.500899 3.622172 47 1 0 -2.279008 6.526200 3.624531 48 1 0 -1.383754 7.439661 2.399442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924762 0.000000 3 F 8.711748 5.418561 0.000000 4 O 4.634498 4.240857 4.793131 0.000000 5 N 5.455353 3.887972 5.593060 2.841209 0.000000 6 N 5.937512 5.188083 6.194936 3.084694 1.348582 7 N 7.642039 5.333572 5.623739 4.483626 2.190259 8 N 2.553733 5.254722 7.397806 2.748207 4.357091 9 N 9.342611 12.672763 13.128385 8.995048 10.121567 10 C 7.220210 5.849258 6.162214 4.056138 2.080564 11 C 6.608894 4.025498 5.227522 3.795904 1.344326 12 C 4.099087 3.012985 5.823263 2.419341 1.444893 13 C 4.036612 2.881300 4.878569 1.402862 2.494553 14 C 2.844834 2.998563 5.876443 2.437099 3.841847 15 C 3.701734 3.797255 5.597861 2.959040 5.049087 16 C 1.734662 4.223770 7.156845 2.926833 4.259672 17 C 1.713076 6.337157 9.518030 4.969375 5.922089 18 C 2.540934 6.344057 8.766228 4.061192 5.325328 19 C 8.183321 11.556840 12.226886 7.959162 9.123961 20 C 3.979880 7.623976 9.460961 4.735269 6.025239 21 C 4.695111 8.713842 10.817465 6.059395 7.021844 22 C 6.069234 9.936841 11.611585 6.944668 7.924522 23 C 6.759336 10.201108 11.189858 6.746314 7.961104 24 C 6.292883 9.293403 9.884800 5.588279 7.097322 25 C 4.978108 7.976298 8.949576 4.450592 6.079892 26 C 5.265628 2.372188 3.623924 2.357875 3.012314 27 C 6.421059 3.621510 2.346556 2.648651 3.653315 28 C 7.591009 4.075357 1.343205 4.033650 4.670368 29 C 7.839862 3.615064 2.350957 4.946326 5.145778 30 C 6.928647 2.342393 3.607803 4.796431 4.710179 31 C 5.608807 1.352492 4.066293 3.684923 3.680680 32 H 8.004397 6.924495 6.809269 4.781624 3.122678 33 H 6.794941 3.419174 5.024803 4.283371 2.134740 34 H 4.094663 4.773846 5.739363 0.977761 3.231456 35 H 2.845555 2.282303 6.229213 3.355308 4.110612 36 H 2.447798 7.250093 10.597987 6.033520 6.849295 37 H 4.418489 8.726112 11.349386 6.564132 7.280739 38 H 6.765806 10.799094 12.660628 7.967021 8.775368 39 H 7.118556 9.732174 9.721141 5.775196 7.419399 40 H 4.922552 7.357000 7.939028 3.599675 5.580378 41 H 6.556554 4.510649 2.588513 2.250153 3.767108 42 H 8.873426 4.502807 2.595753 5.990714 6.114763 43 H 7.371449 2.555137 4.507690 5.765869 5.441885 44 H 4.169031 2.315103 6.146078 3.359422 2.072714 45 H 3.509225 3.841210 6.764351 2.719565 2.042587 46 H 4.193283 4.640175 5.471011 2.623846 5.175440 47 H 3.445422 4.377739 6.573907 3.940994 5.953857 48 H 4.599367 3.456152 4.883266 3.361759 5.253692 6 7 8 9 10 6 N 0.000000 7 N 2.261167 0.000000 8 N 4.419686 6.407495 0.000000 9 N 9.124725 11.202561 7.628956 0.000000 10 C 1.320786 1.357206 5.711287 9.887108 0.000000 11 C 2.201561 1.321573 5.643432 11.286842 2.085272 12 C 2.431007 3.599992 3.357387 10.012586 3.469447 13 C 3.296785 4.404098 2.958107 9.992629 4.285751 14 C 4.605512 5.887484 2.476063 10.047124 5.721298 15 C 5.736531 6.919429 3.178147 10.376843 6.775437 16 C 4.704414 6.421710 1.304327 8.889378 5.974671 17 C 6.023096 8.037391 2.305106 7.755015 7.339775 18 C 5.221694 7.348474 1.377575 6.858483 6.526125 19 C 8.193135 10.330909 6.482990 1.162481 9.041950 20 C 5.597487 7.835056 2.461475 5.389806 6.817434 21 C 6.511341 8.765540 3.729571 4.828484 7.688195 22 C 7.227706 9.477802 4.874529 3.506286 8.294465 23 C 7.143375 9.348848 5.086404 2.591258 8.113625 24 C 6.318284 8.479490 4.250213 3.510912 7.289085 25 C 5.492497 7.683428 2.869994 4.832548 6.599668 26 C 4.026180 4.360691 4.415636 11.326229 4.651930 27 C 4.398840 4.461694 5.172434 11.492674 4.771872 28 C 5.484259 5.037740 6.522240 12.805915 5.619942 29 C 6.177085 5.500690 7.197531 13.896403 6.296847 30 C 5.918438 5.414860 6.678766 13.768806 6.206006 31 C 4.911773 4.865036 5.353249 12.549921 5.433425 32 H 2.100037 2.150075 6.330622 9.580579 1.081884 33 H 3.230310 2.148905 6.139062 12.235321 3.145384 34 H 3.247140 5.021436 1.895614 8.148436 4.382347 35 H 5.080836 6.123647 3.319243 10.940087 6.136772 36 H 6.895370 8.931896 3.349022 7.710358 8.197248 37 H 6.887660 9.098867 4.069453 5.631738 8.090999 38 H 8.060443 10.292242 5.832555 3.487196 9.096172 39 H 6.573209 8.616845 4.890782 3.495817 7.420213 40 H 5.081605 7.163467 2.524823 5.647596 6.164235 41 H 4.188565 4.526170 4.915411 10.684820 4.573184 42 H 7.124805 6.226537 8.271177 14.897998 7.122318 43 H 6.715707 6.089523 7.440687 14.682055 6.977117 44 H 3.257617 3.959049 4.072418 10.943800 4.116188 45 H 2.515899 4.186440 2.746435 9.186225 3.746396 46 H 5.638279 6.949699 2.997125 9.654514 6.660246 47 H 6.634676 7.909885 3.480731 10.566245 7.736410 48 H 6.082104 6.927512 4.182948 11.337885 6.978195 11 12 13 14 15 11 C 0.000000 12 C 2.521477 0.000000 13 C 3.373434 1.552243 0.000000 14 C 4.784047 2.541030 1.563426 0.000000 15 C 5.876653 3.913959 2.559783 1.532955 0.000000 16 C 5.442269 2.965643 2.517837 1.503225 2.479273 17 C 7.212275 4.788405 4.812417 3.911812 4.665668 18 C 6.657101 4.373793 4.259836 3.667810 4.347791 19 C 10.327848 8.936740 8.908583 8.915193 9.273264 20 C 7.361232 5.346434 5.269062 4.930488 5.483747 21 C 8.353717 6.390415 6.514718 6.141144 6.771360 22 C 9.225199 7.465493 7.579220 7.339440 7.890041 23 C 9.215526 7.650644 7.610548 7.538707 7.942887 24 C 8.325705 6.805463 6.579247 6.596454 6.885221 25 C 7.355649 5.610493 5.325279 5.234947 5.573528 26 C 3.293263 2.514389 1.523279 2.534324 2.993228 27 C 3.708277 3.581062 2.532447 3.620702 3.663043 28 C 4.371163 4.721135 3.806515 4.767537 4.654815 29 C 4.681340 5.081248 4.350479 5.121898 5.091434 30 C 4.353737 4.393316 3.847946 4.419301 4.629892 31 C 3.663814 3.109380 2.561577 3.122016 3.608678 32 H 3.130223 4.456124 5.211942 6.625637 7.627248 33 H 1.081158 2.856560 3.576048 4.856687 5.894599 34 H 4.381846 2.657459 1.921556 2.471089 3.068691 35 H 4.899831 2.733877 2.167329 1.093593 2.154225 36 H 8.135755 5.749054 5.872758 4.948058 5.663452 37 H 8.605671 6.548687 6.808773 6.306019 7.044420 38 H 10.065255 8.328008 8.541621 8.269808 8.867244 39 H 8.567774 7.259873 6.919626 7.073434 7.230536 40 H 6.803119 5.122633 4.608131 4.612454 4.804820 41 H 3.997396 3.821920 2.724723 3.861845 3.817762 42 H 5.513818 6.129141 5.434334 6.172798 6.055590 43 H 5.004410 5.074847 4.697355 5.094068 5.341663 44 H 2.723713 1.091180 2.188889 2.811917 4.221787 45 H 3.301206 1.091344 2.176198 2.730668 4.175127 46 H 6.058563 4.220372 2.782478 2.168394 1.092499 47 H 6.829724 4.706738 3.511074 2.170403 1.092969 48 H 5.856303 4.235930 2.827480 2.173312 1.092718 16 17 18 19 20 16 C 0.000000 17 C 2.430465 0.000000 18 C 2.227645 1.371022 0.000000 19 C 7.735680 6.606857 5.696007 0.000000 20 C 3.594884 2.534190 1.468746 4.227341 0.000000 21 C 4.718358 3.026290 2.501002 3.715976 1.402301 22 C 5.974774 4.403504 3.772091 2.451049 2.423379 23 C 6.323233 5.202953 4.267228 1.428786 2.798555 24 C 5.542721 4.941406 3.762576 2.451155 2.423785 25 C 4.159801 3.761439 2.485365 3.716673 1.401686 26 C 3.859744 6.241167 5.745503 10.270700 6.749264 27 C 4.867264 7.228957 6.540591 10.501879 7.353216 28 C 6.121819 8.522033 7.893649 11.836163 8.733199 29 C 6.573261 8.984664 8.542607 12.887471 9.533012 30 C 5.868841 8.216705 7.956376 12.709195 9.082639 31 C 4.527275 6.855096 6.604073 11.469543 7.754579 32 H 6.759342 7.937622 7.035823 8.830110 7.115358 33 H 5.720651 7.626630 7.206004 11.246431 8.059061 34 H 2.419304 4.164999 3.147027 7.083933 3.758552 35 H 2.118957 4.262071 4.329635 9.795127 5.698276 36 H 3.489297 1.080612 2.214886 6.602740 2.938625 37 H 4.823356 2.738842 2.727504 4.581795 2.162395 38 H 6.861795 5.066829 4.646035 2.673807 3.406726 39 H 6.185598 5.880530 4.632227 2.674357 3.407230 40 H 3.782941 4.032316 2.686200 4.591103 2.151741 41 H 4.883992 7.123612 6.260204 9.736557 6.886204 42 H 7.637716 10.051576 9.619338 13.904977 10.603608 43 H 6.514997 8.779817 8.660168 13.604626 9.861085 44 H 3.381089 5.144457 4.999961 9.852384 6.112665 45 H 2.553071 3.926744 3.525081 8.096800 4.461410 46 H 2.764001 4.787926 4.188820 8.587428 5.091118 47 H 2.689679 4.475113 4.399995 9.453558 5.592855 48 H 3.434217 5.700395 5.403272 10.250114 6.530118 21 22 23 24 25 21 C 0.000000 22 C 1.384713 0.000000 23 C 2.410235 1.401880 0.000000 24 C 2.789450 2.427316 1.400993 0.000000 25 C 2.414746 2.789130 2.410104 1.385699 0.000000 26 C 8.022084 9.061042 9.012560 7.904201 6.695620 27 C 8.685523 9.590942 9.342492 8.120231 7.037643 28 C 10.068478 10.973958 10.701178 9.457288 8.399450 29 C 10.831661 11.836626 11.690191 10.501281 9.362319 30 C 10.315633 11.420536 11.437126 10.343108 9.115158 31 C 8.961991 10.090890 10.169017 9.127375 7.867466 32 H 7.894237 8.331557 8.045330 7.275574 6.779571 33 H 9.078802 10.035570 10.083764 9.177113 8.126546 34 H 5.090839 5.985189 5.830399 4.713070 3.518395 35 H 6.796906 8.066446 8.395848 7.541491 6.167484 36 H 2.929641 4.249491 5.271070 5.284878 4.288476 37 H 1.085049 2.132959 3.388587 3.874271 3.403016 38 H 2.146801 1.084584 2.158717 3.409623 3.873685 39 H 3.874145 3.409883 2.158001 1.084704 2.148011 40 H 3.396626 3.873359 3.393717 2.142638 1.084255 41 H 8.236540 9.027434 8.647561 7.372818 6.391327 42 H 11.909103 12.902987 12.727658 11.518235 10.401310 43 H 11.047517 12.204505 12.304101 11.256114 9.995667 44 H 7.076945 8.230158 8.537562 7.760945 6.529090 45 H 5.403196 6.498920 6.791774 6.072039 4.885324 46 H 6.445109 7.435933 7.319566 6.166531 4.934067 47 H 6.786182 7.946710 8.107634 7.147424 5.833152 48 H 7.833035 8.938529 8.942188 7.832828 6.549080 26 27 28 29 30 26 C 0.000000 27 C 1.395104 0.000000 28 C 2.408459 1.385947 0.000000 29 C 2.827317 2.429409 1.385678 0.000000 30 C 2.444313 2.786292 2.381892 1.390819 0.000000 31 C 1.396019 2.380373 2.723124 2.395775 1.385063 32 H 5.623357 5.605784 6.426827 7.193629 7.208182 33 H 3.133745 3.644694 4.052460 4.052251 3.588020 34 H 3.193988 3.611335 4.995820 5.876913 5.632213 35 H 2.763835 4.042846 5.000222 5.056447 4.102075 36 H 7.296413 8.305711 9.593747 10.026326 9.214197 37 H 8.327478 9.132284 10.502149 11.151565 10.510972 38 H 10.039845 10.615448 12.000529 12.833606 12.371279 39 H 8.125711 8.156448 9.439107 10.575641 10.559631 40 H 5.875859 6.100845 7.440342 8.452606 8.297735 41 H 2.147199 1.082852 2.147819 3.404905 3.869054 42 H 3.911258 3.405960 2.148366 1.084134 2.164063 43 H 3.411653 3.870173 3.379731 2.164061 1.084408 44 H 2.740876 3.988725 4.926657 4.983808 4.050378 45 H 3.459653 4.485680 5.710312 6.134570 5.431126 46 H 3.317889 3.650428 4.730292 5.433483 5.214733 47 H 4.003145 4.725376 5.637112 5.955779 5.398838 48 H 2.661691 3.191549 3.926673 4.230793 3.838839 31 32 33 34 35 31 C 0.000000 32 H 6.472740 0.000000 33 H 3.092023 4.161514 0.000000 34 H 4.431175 5.014650 4.956563 0.000000 35 H 2.829945 7.115610 4.768491 3.474169 0.000000 36 H 7.854616 8.745387 8.555510 5.207648 5.205788 37 H 9.133931 8.364201 9.264985 5.620874 6.808711 38 H 11.025643 9.090873 10.879098 7.009735 8.934101 39 H 9.421474 7.316465 9.444503 5.002177 8.080669 40 H 7.109506 6.412367 7.535177 2.731476 5.628189 41 H 3.369083 5.263590 4.205016 3.173551 4.523772 42 H 3.389639 7.974922 4.819607 6.931267 6.063482 43 H 2.135877 7.999595 4.099382 6.552930 4.573579 44 H 2.806775 5.153231 2.684374 3.639114 2.557492 45 H 4.104272 4.595258 3.789937 2.550521 3.020020 46 H 4.239907 7.404877 6.230591 2.648662 3.062425 47 H 4.420349 8.585347 6.815596 3.876374 2.512941 48 H 3.055876 7.873885 5.713328 3.744769 2.475229 36 37 38 39 40 36 H 0.000000 37 H 2.309880 0.000000 38 H 4.709535 2.457127 0.000000 39 H 6.298815 4.958937 4.305161 0.000000 40 H 4.760475 4.299672 4.957926 2.472643 0.000000 41 H 8.200672 8.794350 10.073927 7.306933 5.408873 42 H 11.089338 12.234800 13.905210 11.551070 9.471449 43 H 9.728523 11.159575 13.123877 11.524868 9.220112 44 H 6.038611 7.093563 9.038566 8.273300 6.086999 45 H 4.834865 5.511563 7.319229 6.641203 4.573562 46 H 5.797127 6.875925 8.459715 6.397154 4.058555 47 H 5.362994 6.965176 8.873667 7.570431 5.179986 48 H 6.695426 8.108634 9.926505 8.101386 5.713941 41 42 43 44 45 41 H 0.000000 42 H 4.290350 0.000000 43 H 4.953015 2.521911 0.000000 44 H 4.474771 5.983515 4.529599 0.000000 45 H 4.561743 7.193482 6.082838 1.772525 0.000000 46 H 3.492846 6.388579 6.048956 4.763020 4.405285 47 H 4.896191 6.869860 5.977090 4.905342 4.821443 48 H 3.558271 5.127771 4.533953 4.410746 4.734879 46 47 48 46 H 0.000000 47 H 1.775577 0.000000 48 H 1.775104 1.771082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302088 0.0727274 0.0656954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.0819626025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.003019 0.004512 -0.006547 Rot= 1.000000 -0.000198 0.000068 0.000133 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 3.44D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2813 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75139263 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 0.000104160 -0.000012792 0.000043166 2 9 -0.000047141 0.000139041 0.000038451 3 9 -0.000089630 0.000032502 0.000046674 4 8 -0.000064674 0.000162307 -0.000160963 5 7 -0.000177654 -0.000272547 -0.000004508 6 7 0.000000382 0.000210702 -0.000147379 7 7 -0.000135780 -0.000051203 0.000199893 8 7 -0.000080615 -0.000207812 0.000147801 9 7 0.000085057 -0.000074365 -0.000181924 10 6 0.000368484 -0.000031795 0.000027257 11 6 -0.000031089 0.000131958 -0.000097887 12 6 0.000029948 0.000202813 0.000033331 13 6 0.000215603 -0.000196126 0.000136399 14 6 0.000022232 -0.000046276 0.000095833 15 6 -0.000067566 -0.000002975 -0.000007093 16 6 -0.000186722 -0.000002824 -0.000029985 17 6 -0.000028873 -0.000044343 0.000117266 18 6 -0.000079038 0.000082972 -0.000035561 19 6 -0.000227717 0.000157362 0.000348469 20 6 -0.000031378 0.000019632 -0.000007473 21 6 0.000025814 -0.000030201 0.000111715 22 6 -0.000132669 0.000051408 0.000032582 23 6 0.000211727 -0.000110989 -0.000216000 24 6 -0.000086729 0.000046004 -0.000073596 25 6 0.000117882 -0.000046223 -0.000047132 26 6 0.000072772 0.000054342 -0.000047868 27 6 -0.000013334 0.000010098 0.000049305 28 6 0.000137051 -0.000048434 -0.000150850 29 6 -0.000033832 0.000036953 0.000041377 30 6 -0.000011293 0.000003900 0.000034830 31 6 0.000078100 -0.000101174 -0.000123575 32 1 0.000019462 0.000002909 0.000020406 33 1 0.000001717 -0.000035904 -0.000017255 34 1 0.000058786 0.000061749 -0.000156979 35 1 0.000030882 -0.000091301 0.000000975 36 1 -0.000018429 -0.000006887 0.000014586 37 1 0.000005727 -0.000009170 0.000020596 38 1 -0.000017665 -0.000001128 0.000021317 39 1 0.000024592 -0.000011503 -0.000027675 40 1 0.000011120 -0.000009083 0.000003492 41 1 -0.000016265 0.000002725 0.000026822 42 1 0.000014623 -0.000005494 -0.000005299 43 1 -0.000009200 0.000000460 0.000007745 44 1 -0.000037822 -0.000000430 -0.000042235 45 1 -0.000057789 0.000033145 -0.000022148 46 1 0.000014716 0.000007754 0.000006012 47 1 0.000028006 0.000019839 0.000005984 48 1 0.000004063 -0.000019594 -0.000028900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368484 RMS 0.000097723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517498 RMS 0.000091517 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= -2.71D-05 DEPred=-3.06D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 3.5676D-01 1.3727D-01 Trust test= 8.88D-01 RLast= 4.58D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00331 0.00600 0.00716 0.00778 Eigenvalues --- 0.01095 0.01177 0.01307 0.01491 0.01645 Eigenvalues --- 0.01712 0.01752 0.01801 0.01958 0.02007 Eigenvalues --- 0.02080 0.02082 0.02141 0.02148 0.02172 Eigenvalues --- 0.02179 0.02183 0.02186 0.02211 0.02213 Eigenvalues --- 0.02219 0.02234 0.02238 0.02252 0.02253 Eigenvalues --- 0.02267 0.02270 0.02283 0.02382 0.02463 Eigenvalues --- 0.02503 0.02531 0.03223 0.04213 0.04511 Eigenvalues --- 0.05041 0.05398 0.05549 0.05626 0.05632 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 0.16046 0.16156 0.16745 Eigenvalues --- 0.18010 0.18764 0.20705 0.21884 0.21976 Eigenvalues --- 0.22360 0.22833 0.23243 0.23532 0.23616 Eigenvalues --- 0.23820 0.24093 0.24542 0.24911 0.24976 Eigenvalues --- 0.24990 0.24999 0.24999 0.25157 0.25401 Eigenvalues --- 0.26191 0.27399 0.28850 0.29189 0.29569 Eigenvalues --- 0.30585 0.31611 0.33485 0.34386 0.34453 Eigenvalues --- 0.34513 0.34576 0.34606 0.34736 0.35328 Eigenvalues --- 0.35419 0.35424 0.35452 0.35481 0.35500 Eigenvalues --- 0.35640 0.35787 0.35856 0.35878 0.35971 Eigenvalues --- 0.37605 0.38754 0.41008 0.41715 0.42452 Eigenvalues --- 0.42987 0.43133 0.44620 0.45503 0.46233 Eigenvalues --- 0.46731 0.46762 0.46999 0.47086 0.47605 Eigenvalues --- 0.47750 0.48115 0.48335 0.49523 0.52235 Eigenvalues --- 0.52438 0.53828 0.54418 0.56715 0.59586 Eigenvalues --- 0.63390 0.64446 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.56648795D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71851 0.12197 2.89974 -0.87425 -0.60818 RFO-DIIS coefs: -0.45635 -0.80144 Iteration 1 RMS(Cart)= 0.00616680 RMS(Int)= 0.00001653 Iteration 2 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27804 0.00004 0.00036 -0.00068 -0.00031 3.27772 R2 3.23724 -0.00002 -0.00014 0.00034 0.00020 3.23744 R3 2.55584 0.00010 -0.00011 0.00036 0.00024 2.55608 R4 2.53829 -0.00011 0.00011 -0.00058 -0.00047 2.53782 R5 2.65102 -0.00019 0.00007 -0.00100 -0.00093 2.65009 R6 1.84770 -0.00018 -0.00019 0.00031 0.00011 1.84781 R7 2.54845 0.00009 0.00016 -0.00013 0.00003 2.54848 R8 2.54041 0.00007 -0.00010 0.00020 0.00010 2.54051 R9 2.73045 0.00001 0.00030 -0.00092 -0.00062 2.72983 R10 2.49592 0.00005 -0.00003 0.00010 0.00007 2.49599 R11 2.56475 -0.00004 0.00012 -0.00024 -0.00013 2.56462 R12 2.49741 0.00009 0.00024 -0.00043 -0.00019 2.49722 R13 2.46482 0.00009 -0.00002 0.00012 0.00011 2.46493 R14 2.60324 0.00005 0.00015 -0.00018 -0.00004 2.60320 R15 2.19677 -0.00002 0.00010 -0.00023 -0.00013 2.19664 R16 2.04446 0.00003 0.00005 -0.00000 0.00004 2.04451 R17 2.04309 -0.00000 -0.00005 0.00012 0.00007 2.04316 R18 2.93331 0.00012 0.00027 -0.00054 -0.00028 2.93304 R19 2.06203 0.00004 -0.00014 0.00024 0.00009 2.06213 R20 2.06234 -0.00002 -0.00015 0.00031 0.00016 2.06250 R21 2.95445 0.00044 0.00033 -0.00100 -0.00067 2.95377 R22 2.87858 0.00012 0.00009 -0.00011 -0.00002 2.87857 R23 2.89686 0.00001 -0.00006 -0.00005 -0.00010 2.89676 R24 2.84068 0.00032 0.00025 -0.00014 0.00010 2.84079 R25 2.06659 -0.00008 -0.00016 0.00029 0.00013 2.06672 R26 2.06452 0.00001 0.00002 -0.00001 0.00001 2.06453 R27 2.06541 -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 -0.00003 -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 2.70001 -0.00003 -0.00023 0.00037 0.00014 2.70015 R33 2.64996 0.00009 0.00022 -0.00032 -0.00010 2.64987 R34 2.64880 0.00009 0.00032 -0.00044 -0.00012 2.64868 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 2.64917 0.00011 0.00027 -0.00031 -0.00005 2.64912 R38 2.04957 0.00002 0.00001 0.00004 0.00005 2.04962 R39 2.64749 0.00006 0.00018 -0.00025 -0.00006 2.64743 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 0.00006 2.63815 R45 2.61906 0.00008 0.00003 0.00010 0.00012 2.61918 R46 2.04629 -0.00000 0.00002 -0.00002 0.00000 2.04630 R47 2.61855 0.00001 0.00010 -0.00011 -0.00001 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 -0.00012 2.61727 R51 2.04923 0.00000 -0.00002 0.00005 0.00003 2.04927 A1 1.56465 0.00017 0.00012 0.00011 0.00024 1.56489 A2 1.85467 0.00006 -0.00061 -0.00124 -0.00185 1.85282 A3 1.91425 -0.00015 -0.00015 -0.00022 -0.00037 1.91388 A4 2.11072 0.00016 -0.00027 0.00097 0.00069 2.11141 A5 2.25749 -0.00001 0.00041 -0.00066 -0.00026 2.25723 A6 1.78740 0.00023 0.00037 0.00028 0.00066 1.78806 A7 1.78421 0.00018 0.00024 0.00040 0.00064 1.78486 A8 1.95994 0.00007 -0.00012 0.00032 0.00020 1.96015 A9 2.01059 -0.00022 -0.00041 -0.00039 -0.00080 2.00979 A10 2.12138 0.00011 0.00020 0.00019 0.00040 2.12178 A11 2.15119 0.00012 0.00020 0.00019 0.00039 2.15158 A12 1.92832 -0.00003 -0.00005 -0.00006 -0.00013 1.92819 A13 2.14586 -0.00000 -0.00018 0.00012 -0.00007 2.14579 A14 2.20895 0.00003 0.00027 -0.00004 0.00020 2.20915 A15 1.96568 0.00003 -0.00033 0.00007 -0.00026 1.96541 A16 1.89944 -0.00001 0.00041 -0.00028 0.00013 1.89957 A17 1.85802 0.00002 0.00002 0.00040 0.00042 1.85844 A18 1.93009 -0.00003 0.00022 -0.00077 -0.00055 1.92953 A19 1.91251 -0.00001 -0.00001 0.00021 0.00020 1.91271 A20 1.89564 -0.00001 -0.00033 0.00043 0.00011 1.89574 A21 1.91649 0.00008 0.00019 0.00029 0.00047 1.91696 A22 1.92638 0.00013 -0.00026 -0.00061 -0.00088 1.92550 A23 1.87279 -0.00016 -0.00020 0.00026 0.00006 1.87286 A24 1.90740 -0.00003 0.00010 -0.00014 -0.00004 1.90736 A25 1.91422 -0.00006 -0.00010 0.00020 0.00011 1.91433 A26 1.92636 0.00004 0.00029 0.00000 0.00029 1.92665 A27 1.94637 -0.00015 -0.00024 -0.00035 -0.00062 1.94576 A28 1.92619 0.00052 0.00010 -0.00106 -0.00096 1.92522 A29 1.88507 -0.00013 0.00031 -0.00004 0.00028 1.88535 A30 1.91084 -0.00021 0.00053 -0.00043 0.00006 1.91090 A31 1.90342 0.00011 -0.00026 0.00078 0.00052 1.90394 A32 1.89083 -0.00014 -0.00040 0.00117 0.00078 1.89161 A33 1.92394 -0.00003 0.00015 -0.00085 -0.00070 1.92324 A34 1.92623 -0.00001 -0.00022 0.00061 0.00039 1.92662 A35 1.93052 0.00005 0.00001 0.00010 0.00010 1.93062 A36 1.89667 0.00001 0.00004 0.00011 0.00015 1.89682 A37 1.89625 -0.00001 0.00016 -0.00031 -0.00016 1.89609 A38 1.88936 -0.00001 -0.00010 0.00034 0.00023 1.88959 A39 1.98260 -0.00020 -0.00008 -0.00013 -0.00025 1.98235 A40 2.14309 -0.00015 -0.00049 0.00154 0.00099 2.14408 A41 2.15719 0.00034 0.00072 -0.00139 -0.00072 2.15647 A42 1.92790 -0.00012 -0.00015 -0.00006 -0.00021 1.92769 A43 2.10635 0.00006 0.00011 0.00003 0.00015 2.10649 A44 2.24868 0.00007 0.00004 0.00002 0.00006 2.24874 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 2.20464 -0.00003 -0.00016 0.00015 -0.00001 2.20463 A48 2.11462 0.00001 -0.00006 -0.00007 -0.00013 2.11449 A49 2.09338 -0.00005 -0.00012 0.00024 0.00012 2.09350 A50 2.07519 0.00004 0.00018 -0.00016 0.00001 2.07520 A51 2.10846 -0.00001 -0.00011 0.00016 0.00004 2.10850 A52 2.09843 0.00003 0.00019 -0.00030 -0.00011 2.09832 A53 2.07615 -0.00002 -0.00007 0.00014 0.00006 2.07621 A54 2.09004 -0.00002 -0.00017 0.00025 0.00008 2.09012 A55 2.09947 -0.00000 -0.00017 0.00034 0.00017 2.09964 A56 2.09364 0.00003 0.00034 -0.00060 -0.00025 2.09339 A57 2.09381 -0.00010 -0.00018 0.00003 -0.00015 2.09365 A58 2.09504 0.00007 -0.00020 0.00059 0.00039 2.09543 A59 2.09433 0.00003 0.00038 -0.00062 -0.00024 2.09409 A60 2.08973 -0.00000 -0.00028 0.00053 0.00025 2.08998 A61 2.09361 0.00002 0.00034 -0.00061 -0.00027 2.09335 A62 2.09983 -0.00001 -0.00006 0.00008 0.00002 2.09985 A63 2.10858 -0.00003 0.00001 -0.00016 -0.00015 2.10843 A64 2.08299 0.00003 0.00012 -0.00007 0.00005 2.08304 A65 2.09158 -0.00000 -0.00013 0.00023 0.00010 2.09168 A66 2.10024 -0.00008 0.00017 -0.00025 -0.00009 2.10014 A67 2.14005 0.00010 0.00001 -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 2.09435 A70 2.08711 -0.00004 0.00007 -0.00040 -0.00034 2.08677 A71 2.10169 0.00002 -0.00012 0.00050 0.00037 2.10206 A72 2.06966 0.00003 -0.00002 0.00023 0.00020 2.06986 A73 2.07633 0.00001 0.00009 -0.00016 -0.00007 2.07626 A74 2.13720 -0.00004 -0.00006 -0.00007 -0.00013 2.13707 A75 2.06224 0.00002 0.00004 0.00010 0.00013 2.06238 A76 2.10124 -0.00002 0.00001 -0.00024 -0.00023 2.10101 A77 2.11970 0.00001 -0.00004 0.00014 0.00009 2.11980 A78 2.08262 0.00001 -0.00004 0.00001 -0.00003 2.08259 A79 2.11932 0.00001 -0.00004 0.00016 0.00012 2.11944 A80 2.08124 -0.00002 0.00008 -0.00017 -0.00009 2.08115 A81 2.08253 0.00006 -0.00007 0.00004 -0.00003 2.08250 A82 2.05353 -0.00008 -0.00005 0.00017 0.00012 2.05365 A83 2.14712 0.00002 0.00013 -0.00021 -0.00008 2.14704 A84 3.13636 0.00045 0.00147 0.01316 0.01463 3.15099 A85 3.14060 0.00009 0.00051 0.00422 0.00473 3.14533 D1 0.00111 0.00001 0.00007 0.00115 0.00123 0.00234 D2 3.11682 -0.00003 0.00036 0.00218 0.00251 3.11933 D3 0.00660 -0.00001 0.00009 -0.00094 -0.00086 0.00575 D4 -3.11302 0.00001 -0.00008 -0.00037 -0.00045 -3.11346 D5 1.27333 0.00007 -0.00056 0.00045 -0.00011 1.27322 D6 -0.83059 -0.00002 -0.00062 0.00082 0.00020 -0.83039 D7 -2.93035 -0.00004 -0.00069 0.00101 0.00032 -2.93004 D8 0.00329 -0.00002 0.00004 -0.00055 -0.00052 0.00277 D9 3.10783 0.00000 -0.00090 0.00169 0.00083 3.10866 D10 -0.00370 -0.00002 -0.00026 -0.00017 -0.00044 -0.00414 D11 -3.13373 -0.00000 0.00059 -0.00170 -0.00112 -3.13486 D12 -3.10419 -0.00005 0.00071 -0.00269 -0.00196 -3.10615 D13 0.04896 -0.00003 0.00157 -0.00422 -0.00264 0.04632 D14 -1.56957 0.00000 -0.00079 0.00078 -0.00001 -1.56958 D15 2.56692 0.00002 -0.00114 0.00192 0.00078 2.56769 D16 0.52674 0.00002 -0.00098 0.00134 0.00036 0.52710 D17 1.52690 0.00003 -0.00189 0.00352 0.00163 1.52853 D18 -0.61980 0.00005 -0.00224 0.00466 0.00242 -0.61738 D19 -2.65998 0.00005 -0.00209 0.00409 0.00201 -2.65797 D20 -0.00195 0.00006 0.00022 0.00111 0.00134 -0.00061 D21 3.13305 -0.00001 -0.00017 -0.00018 -0.00036 3.13270 D22 -0.00016 -0.00007 -0.00037 -0.00122 -0.00160 -0.00176 D23 -3.13504 0.00000 0.00002 0.00011 0.00013 -3.13491 D24 0.00230 0.00005 0.00037 0.00078 0.00116 0.00346 D25 3.13181 0.00003 -0.00051 0.00238 0.00187 3.13369 D26 -0.00857 -0.00001 -0.00022 -0.00103 -0.00124 -0.00980 D27 -3.12403 0.00003 -0.00042 -0.00211 -0.00256 -3.12659 D28 0.01397 0.00001 0.00029 0.00028 0.00056 0.01453 D29 -3.14033 -0.00001 0.00008 0.00117 0.00125 -3.13908 D30 0.92368 -0.00010 0.00046 0.00117 0.00163 0.92531 D31 3.03905 0.00009 0.00028 0.00053 0.00081 3.03987 D32 -1.13021 0.00008 0.00064 0.00057 0.00121 -1.12899 D33 3.05315 -0.00011 0.00092 0.00030 0.00122 3.05437 D34 -1.11467 0.00008 0.00075 -0.00035 0.00040 -1.11427 D35 0.99926 0.00007 0.00111 -0.00031 0.00080 1.00006 D36 -1.14091 -0.00014 0.00064 0.00049 0.00113 -1.13978 D37 0.97446 0.00004 0.00047 -0.00016 0.00031 0.97478 D38 3.08839 0.00004 0.00083 -0.00012 0.00071 3.08910 D39 -1.05779 0.00010 0.00211 0.00123 0.00334 -1.05445 D40 1.07015 0.00009 0.00260 -0.00029 0.00233 1.07247 D41 3.13420 0.00014 0.00239 0.00050 0.00289 3.13708 D42 3.11604 -0.00006 0.00202 0.00133 0.00334 3.11938 D43 -1.03921 -0.00006 0.00251 -0.00019 0.00233 -1.03688 D44 1.02484 -0.00002 0.00229 0.00060 0.00289 1.02773 D45 1.00951 0.00000 0.00189 0.00117 0.00305 1.01256 D46 3.13744 0.00000 0.00239 -0.00036 0.00204 3.13948 D47 -1.08169 0.00005 0.00217 0.00044 0.00260 -1.07909 D48 -0.01504 0.00008 0.00036 -0.00152 -0.00115 -0.01618 D49 -3.14050 0.00009 -0.00020 -0.00070 -0.00090 -3.14140 D50 2.06592 0.00005 0.00041 -0.00090 -0.00049 2.06543 D51 -1.05954 0.00006 -0.00016 -0.00008 -0.00024 -1.05979 D52 -2.11481 -0.00000 0.00065 -0.00094 -0.00029 -2.11510 D53 1.04291 0.00001 0.00008 -0.00012 -0.00004 1.04286 D54 1.00614 0.00020 0.00074 -0.00244 -0.00170 1.00445 D55 3.10143 0.00019 0.00076 -0.00246 -0.00171 3.09972 D56 -1.09137 0.00020 0.00048 -0.00158 -0.00110 -1.09247 D57 -1.13063 -0.00021 0.00045 -0.00057 -0.00011 -1.13074 D58 0.96465 -0.00022 0.00047 -0.00059 -0.00012 0.96453 D59 3.05505 -0.00021 0.00019 0.00029 0.00049 3.05553 D60 3.08648 0.00001 0.00080 -0.00220 -0.00139 3.08509 D61 -1.10143 0.00000 0.00082 -0.00222 -0.00141 -1.10283 D62 0.98897 0.00002 0.00054 -0.00134 -0.00080 0.98817 D63 2.38183 -0.00003 0.00127 -0.00048 0.00079 2.38262 D64 -0.78825 -0.00008 0.00155 0.00067 0.00222 -0.78603 D65 -1.75258 -0.00001 0.00133 -0.00191 -0.00058 -1.75316 D66 1.36052 -0.00006 0.00160 -0.00076 0.00085 1.36137 D67 0.32131 -0.00008 0.00106 -0.00053 0.00054 0.32185 D68 -2.84877 -0.00013 0.00134 0.00063 0.00197 -2.84680 D69 -0.01286 -0.00000 -0.00022 0.00059 0.00037 -0.01249 D70 -3.14075 0.00003 -0.00000 -0.00036 -0.00037 -3.14112 D71 3.10447 -0.00001 -0.00005 -0.00004 -0.00008 3.10439 D72 -0.02342 0.00001 0.00017 -0.00099 -0.00082 -0.02424 D73 2.86493 0.00003 -0.00008 -0.00043 -0.00051 2.86443 D74 -0.27713 0.00001 -0.00008 -0.00015 -0.00024 -0.27736 D75 -0.29107 -0.00000 -0.00031 0.00058 0.00027 -0.29080 D76 2.85006 -0.00001 -0.00031 0.00085 0.00054 2.85059 D77 3.13121 -0.00001 -0.00005 0.00028 0.00023 3.13144 D78 -0.02930 -0.00001 0.00016 -0.00026 -0.00009 -0.02939 D79 -0.00992 -0.00000 -0.00005 0.00002 -0.00004 -0.00996 D80 3.11276 0.00000 0.00017 -0.00053 -0.00036 3.11240 D81 -3.13431 0.00001 0.00002 -0.00028 -0.00026 -3.13457 D82 -0.00147 0.00001 -0.00007 -0.00008 -0.00016 -0.00163 D83 0.00683 -0.00000 0.00002 -0.00002 0.00000 0.00683 D84 3.13967 -0.00000 -0.00008 0.00018 0.00010 3.13977 D85 0.00628 0.00000 0.00008 0.00000 0.00007 0.00636 D86 3.13824 0.00001 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 0.01554 D89 3.13834 0.00000 0.00000 -0.00017 -0.00016 3.13818 D90 0.00055 -0.00000 -0.00006 -0.00002 -0.00007 0.00048 D91 0.00635 0.00000 -0.00004 0.00006 0.00001 0.00636 D92 -3.13144 -0.00000 -0.00011 0.00021 0.00010 -3.13134 D93 -3.14138 -0.00000 -0.00004 0.00017 0.00013 -3.14125 D94 0.00388 -0.00000 0.00008 -0.00011 -0.00003 0.00385 D95 -0.00359 0.00000 0.00002 0.00002 0.00004 -0.00355 D96 -3.14152 0.00000 0.00014 -0.00026 -0.00012 3.14155 D97 -0.00016 0.00000 -0.00001 0.00000 -0.00000 -0.00017 D98 -3.13296 0.00000 0.00010 -0.00020 -0.00010 -3.13306 D99 3.13775 -0.00000 -0.00013 0.00028 0.00015 3.13791 D100 0.00496 0.00000 -0.00002 0.00008 0.00006 0.00501 D101 -3.12585 -0.00000 -0.00017 0.00026 0.00008 -3.12577 D102 0.01576 0.00001 0.00009 -0.00045 -0.00036 0.01540 D103 0.00049 -0.00002 0.00036 -0.00052 -0.00016 0.00033 D104 -3.14108 -0.00001 0.00062 -0.00123 -0.00059 3.14151 D105 -0.01381 0.00006 0.00045 -0.00091 -0.00047 -0.01427 D106 3.12619 -0.00001 0.00004 -0.00011 -0.00008 3.12611 D107 -3.13977 0.00007 -0.00012 -0.00011 -0.00023 -3.13999 D108 0.00023 0.00000 -0.00053 0.00069 0.00016 0.00039 D109 3.14064 0.00001 -0.00011 0.00011 -0.00000 3.14063 D110 -0.00086 0.00002 -0.00000 0.00019 0.00018 -0.00068 D111 -0.00098 -0.00000 -0.00040 0.00083 0.00044 -0.00054 D112 3.14071 0.00001 -0.00029 0.00091 0.00063 3.14133 D113 -3.14101 0.00000 -0.00010 0.00009 -0.00001 -3.14102 D114 0.00059 -0.00000 0.00004 0.00007 0.00012 0.00071 D115 0.00049 -0.00000 -0.00021 0.00001 -0.00020 0.00029 D116 -3.14110 -0.00001 -0.00007 -0.00001 -0.00006 -3.14116 D117 0.00023 -0.00001 0.00005 0.00014 0.00019 0.00043 D118 -3.14057 -0.00002 0.00007 0.00019 0.00025 -3.14031 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 3.13943 -0.00006 -0.00008 0.00028 0.00020 3.13962 D122 -0.00060 0.00001 0.00032 -0.00051 -0.00018 -0.00078 D123 -0.00294 -0.00005 -0.00010 0.00024 0.00014 -0.00280 D124 3.14022 0.00002 0.00031 -0.00055 -0.00024 3.13998 Item Value Threshold Converged? Maximum Force 0.000517 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.024123 0.000006 NO RMS Displacement 0.006173 0.000004 NO Predicted change in Energy=-3.106515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978697 7.944924 6.681616 2 9 0 -1.996700 10.818640 2.805450 3 9 0 2.385780 9.371092 -0.033454 4 8 0 1.068305 8.409506 4.473596 5 7 0 1.118028 11.180171 5.103068 6 7 0 2.120306 10.900097 5.960808 7 7 0 2.715176 12.581414 4.571761 8 7 0 -0.495858 7.382717 6.482998 9 7 0 3.791046 4.266236 11.967177 10 6 0 3.051815 11.765221 5.602454 11 6 0 1.489883 12.178990 4.283654 12 6 0 -0.110422 10.420344 5.121494 13 6 0 -0.062612 9.185807 4.182007 14 6 0 -1.364304 8.341654 4.372244 15 6 0 -1.384013 7.123012 3.442564 16 6 0 -1.486459 7.885621 5.799467 17 6 0 -2.192812 7.253128 8.037636 18 6 0 -0.869678 7.025603 7.759865 19 6 0 2.996375 4.739639 11.263193 20 6 0 0.123185 6.443955 8.672545 21 6 0 -0.113908 6.373404 10.052804 22 6 0 0.822024 5.812711 10.905379 23 6 0 2.025726 5.315334 10.386808 24 6 0 2.277966 5.387335 9.010626 25 6 0 1.332308 5.947302 8.166681 26 6 0 0.064563 9.646406 2.735622 27 6 0 1.181091 9.290762 1.978642 28 6 0 1.298749 9.729286 0.669106 29 6 0 0.338103 10.521657 0.061319 30 6 0 -0.780609 10.883395 0.804353 31 6 0 -0.896386 10.445132 2.113074 32 1 0 4.006292 11.812362 6.109678 33 1 0 0.844585 12.579214 3.513986 34 1 0 0.881130 7.964673 5.324021 35 1 0 -2.219903 8.982209 4.140436 36 1 0 -2.742485 7.036041 8.942323 37 1 0 -1.030789 6.775907 10.470806 38 1 0 0.631494 5.765284 11.972070 39 1 0 3.209620 5.002297 8.610118 40 1 0 1.522495 5.996624 7.100356 41 1 0 1.951741 8.672167 2.421372 42 1 0 0.464102 10.845490 -0.965609 43 1 0 -1.565217 11.500832 0.381105 44 1 0 -0.936170 11.078852 4.847103 45 1 0 -0.255191 10.090722 6.151836 46 1 0 -0.504742 6.499266 3.619728 47 1 0 -2.280261 6.523158 3.620061 48 1 0 -1.384031 7.437415 2.396017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924147 0.000000 3 F 8.712275 5.418571 0.000000 4 O 4.633510 4.240388 4.793109 0.000000 5 N 5.453603 3.887323 5.591406 2.841705 0.000000 6 N 5.937377 5.187741 6.191891 3.085701 1.348599 7 N 7.639943 5.331885 5.623404 4.486272 2.190126 8 N 2.553432 5.251900 7.397407 2.745651 4.350804 9 N 9.343410 12.663698 13.116762 8.985196 10.102648 10 C 7.219857 5.848654 6.159457 4.058257 2.081154 11 C 6.606493 4.023916 5.227269 3.797738 1.344380 12 C 4.097400 3.013427 5.822839 2.419223 1.444564 13 C 4.036260 2.881275 4.878428 1.402370 2.493942 14 C 2.845498 2.998372 5.876483 2.435665 3.840997 15 C 3.702704 3.799864 5.598920 2.954988 5.047575 16 C 1.734497 4.222213 7.157082 2.925612 4.257039 17 C 1.713180 6.334596 9.517971 4.967341 5.915658 18 C 2.540814 6.340626 8.765566 4.058390 5.316951 19 C 8.183287 11.550691 12.224459 7.955124 9.108006 20 C 3.979746 7.619356 9.459487 4.731577 6.013536 21 C 4.694849 8.707995 10.815137 6.055650 7.008749 22 C 6.068936 9.930427 11.608853 6.940593 7.909744 23 C 6.759248 10.195257 11.187522 6.742153 7.945950 24 C 6.292699 9.288490 9.883184 5.584034 7.083178 25 C 4.978020 7.972141 8.948428 4.446462 6.067500 26 C 5.265676 2.372302 3.623759 2.357536 3.011150 27 C 6.421299 3.621654 2.346542 2.648420 3.651832 28 C 7.591493 4.075616 1.342956 4.033493 4.668806 29 C 7.840220 3.615213 2.350694 4.945964 5.144041 30 C 6.928811 2.342533 3.607632 4.796036 4.708700 31 C 5.608800 1.352622 4.066172 3.684541 3.679430 32 H 8.004640 6.923966 6.806168 4.784136 3.123299 33 H 6.791760 3.416803 5.025103 4.284549 2.134778 34 H 4.091665 4.771817 5.739732 0.977820 3.231774 35 H 2.847688 2.281334 6.227753 3.354295 4.110898 36 H 2.447990 7.247445 10.597930 6.031421 6.842313 37 H 4.418020 8.719768 11.346691 6.560592 7.268257 38 H 6.765590 10.792161 12.657487 7.963028 8.760188 39 H 7.118528 9.727784 9.719898 5.771059 7.405422 40 H 4.922595 7.354100 7.938736 3.595574 5.569731 41 H 6.556506 4.510548 2.589027 2.249683 3.765190 42 H 8.873906 4.503016 2.595305 5.990328 6.112976 43 H 7.371490 2.555194 4.507553 5.765433 5.440548 44 H 4.166397 2.315336 6.145863 3.358993 2.072562 45 H 3.507507 3.842007 6.763905 2.719305 2.042680 46 H 4.193512 4.641765 5.472498 2.617744 5.171513 47 H 3.447079 4.381228 6.575016 3.936969 5.952767 48 H 4.600749 3.460590 4.883944 3.357864 5.253251 6 7 8 9 10 6 N 0.000000 7 N 2.260564 0.000000 8 N 4.414631 6.402345 0.000000 9 N 9.103623 11.179976 7.626678 0.000000 10 C 1.320820 1.357139 5.706811 9.863616 0.000000 11 C 2.201328 1.321474 5.637776 11.266923 2.085682 12 C 2.431205 3.599505 3.351035 9.997893 3.469836 13 C 3.296673 4.404334 2.955233 9.983072 4.286105 14 C 4.605613 5.887065 2.475690 10.043389 5.721568 15 C 5.734821 6.919002 3.178129 10.373592 6.774348 16 C 4.703387 6.419616 1.304384 8.887781 5.973779 17 C 6.018022 8.030646 2.305069 7.756892 7.334521 18 C 5.214241 7.340451 1.377556 6.858420 6.518934 19 C 8.175208 10.312506 6.483195 1.162414 9.022518 20 C 5.585626 7.823251 2.461423 5.389830 6.805748 21 C 6.498238 8.751283 3.729359 4.832561 7.674576 22 C 7.212199 9.461189 4.874340 3.511992 8.278004 23 C 7.126570 9.331990 5.086471 2.591241 8.095921 24 C 6.302126 8.464600 4.250242 3.505348 7.272682 25 C 5.478777 7.671195 2.870087 4.828575 6.586360 26 C 4.024879 4.360210 4.413750 11.316117 4.650998 27 C 4.396559 4.461622 5.171268 11.481661 4.770175 28 C 5.481593 5.037024 6.521376 12.794641 5.617490 29 C 6.174417 5.498832 7.196277 13.885335 6.294034 30 C 5.916470 5.412683 6.677039 13.758469 6.203778 31 C 4.910445 4.863354 5.351172 12.540100 5.432006 32 H 2.100317 2.150258 6.326964 9.555136 1.081907 33 H 3.230145 2.148954 6.133140 12.216532 3.145815 34 H 3.249272 5.024333 1.891560 8.141103 4.385608 35 H 5.082270 6.123343 3.319383 10.937540 6.137888 36 H 6.889637 8.924071 3.348999 7.714181 8.191079 37 H 6.875931 9.084872 4.069027 5.638055 8.078475 38 H 8.044758 10.274529 5.832403 3.497133 9.079053 39 H 6.556638 8.602083 4.890972 3.485640 7.403248 40 H 5.069516 7.153722 2.525101 5.641499 6.152986 41 H 4.185653 4.526502 4.914288 10.673221 4.571261 42 H 7.121885 6.224406 8.270071 14.886641 7.119102 43 H 6.713944 6.086955 7.438784 14.671946 6.974910 44 H 3.257965 3.958009 4.065888 10.929491 4.116513 45 H 2.516856 4.186080 2.738774 9.171415 3.747273 46 H 5.633724 6.947429 2.996478 9.649877 6.656619 47 H 6.633376 7.909651 3.481284 10.565454 7.735640 48 H 6.080977 6.928066 4.182734 11.333354 6.977670 11 12 13 14 15 11 C 0.000000 12 C 2.521069 0.000000 13 C 3.373383 1.552096 0.000000 14 C 4.783240 2.540580 1.563070 0.000000 15 C 5.876191 3.913213 2.558906 1.532899 0.000000 16 C 5.439606 2.962759 2.516744 1.503280 2.479326 17 C 7.205466 4.782414 4.810289 3.912341 4.667523 18 C 6.648982 4.365975 4.256631 3.667781 4.348921 19 C 10.311519 8.924296 8.903315 8.914887 9.275263 20 C 7.349888 5.336310 5.264714 4.930159 5.485022 21 C 8.340268 6.379307 6.509878 6.140542 6.772766 22 C 9.209929 7.453393 7.573909 7.338762 7.891584 23 C 9.200293 7.638572 7.605345 7.538294 7.944592 24 C 8.312155 6.794183 6.574364 6.596114 6.886652 25 C 7.344159 5.600245 5.320841 5.234729 5.574763 26 C 3.292708 2.514356 1.523271 2.534280 2.994270 27 C 3.708139 3.580710 2.532317 3.620659 3.663600 28 C 4.370645 4.720920 3.806461 4.767663 4.656387 29 C 4.679900 5.081025 4.350303 5.121980 5.094044 30 C 4.351923 4.393322 3.847840 4.419389 4.633005 31 C 3.662234 3.109492 2.561554 3.122086 3.611343 32 H 3.130669 4.456630 5.212550 6.626295 7.626196 33 H 1.081193 2.856018 3.575537 4.855174 5.894224 34 H 4.383310 2.656033 1.919900 2.467786 3.062539 35 H 4.899228 2.735072 2.167276 1.093662 2.154611 36 H 8.128103 5.742821 5.870589 4.948699 5.665717 37 H 8.592319 6.537899 6.803968 6.305176 7.045667 38 H 10.049089 8.315673 8.536208 8.269114 8.868944 39 H 8.554573 7.249028 6.915015 7.073306 7.232047 40 H 6.793859 5.113864 4.604369 4.612522 4.805827 41 H 3.997401 3.820903 2.724202 3.861514 3.817062 42 H 5.512278 6.128919 5.434144 6.172920 6.058412 43 H 5.002342 5.074956 4.697235 5.094112 5.345154 44 H 2.722777 1.091230 2.188396 2.810880 4.221606 45 H 3.300947 1.091427 2.176278 2.730627 4.173931 46 H 6.056285 4.217303 2.780133 2.167838 1.092503 47 H 6.829551 4.706438 3.510477 2.170641 1.092973 48 H 5.857055 4.236528 2.827152 2.173364 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430717 0.000000 18 C 2.227827 1.370988 0.000000 19 C 7.735975 6.606777 5.696078 0.000000 20 C 3.594987 2.534109 1.468698 4.227455 0.000000 21 C 4.718218 3.025997 2.500824 3.715924 1.402250 22 C 5.974646 4.403179 3.771899 2.450983 2.423302 23 C 6.323410 5.202856 4.267225 1.428858 2.798597 24 C 5.542912 4.941230 3.762444 2.451465 2.423598 25 C 4.160076 3.761424 2.485352 3.716981 1.401622 26 C 3.859168 6.239782 5.743208 10.266029 6.745828 27 C 4.867129 7.228180 6.539047 10.498136 7.350633 28 C 6.121853 8.521595 7.892454 11.832717 8.731002 29 C 6.572979 8.983900 8.541003 12.883327 9.530323 30 C 5.868222 8.215445 7.954222 12.704278 9.079313 31 C 4.526452 6.853469 6.601525 11.464332 7.750845 32 H 6.759129 7.933002 7.029314 8.809203 7.103985 33 H 5.717254 7.619474 7.197831 11.231177 8.048140 34 H 2.416149 4.161626 3.143329 7.081587 3.754954 35 H 2.119630 4.263640 4.330322 9.795031 5.698492 36 H 3.489546 1.080613 2.214886 6.602607 2.938606 37 H 4.822915 2.738312 2.727179 4.581737 2.162310 38 H 6.861675 5.066572 4.645922 2.673409 3.406734 39 H 6.185990 5.880497 4.632210 2.674559 3.407105 40 H 3.783441 4.032469 2.686306 4.591465 2.151733 41 H 4.883789 7.122739 6.258680 9.733130 6.883728 42 H 7.637523 10.051004 9.617921 13.900986 10.601120 43 H 6.514185 8.778345 8.657803 13.599327 9.857520 44 H 3.377357 5.137589 4.991737 9.839550 6.102337 45 H 2.550031 3.919510 3.515438 8.082867 4.449275 46 H 2.763514 4.789134 4.189385 8.589334 5.091986 47 H 2.690025 4.478334 4.402292 9.457341 5.595572 48 H 3.434364 5.702277 5.404167 10.251476 6.530963 21 22 23 24 25 21 C 0.000000 22 C 1.384640 0.000000 23 C 2.410208 1.401855 0.000000 24 C 2.789180 2.427097 1.400959 0.000000 25 C 2.414656 2.789081 2.410222 1.385667 0.000000 26 C 8.017828 9.056263 9.008051 7.900286 6.692306 27 C 8.682171 9.587095 9.338880 8.117184 7.035156 28 C 10.065353 10.970329 10.697906 9.454753 8.397509 29 C 10.827839 11.832244 11.686299 10.498306 9.360025 30 C 10.311080 11.415385 11.432509 10.339462 9.112262 31 C 8.957151 10.085479 10.164065 9.123269 7.864077 32 H 7.880771 8.314693 8.026696 7.258346 6.766120 33 H 9.065701 10.020916 10.069494 9.164647 8.115892 34 H 5.087596 5.982140 5.827599 4.710083 3.514835 35 H 6.796851 8.066195 8.395743 7.541399 6.167619 36 H 2.929450 4.249218 5.270977 5.284678 4.288463 37 H 1.085083 2.132960 3.388600 3.874031 3.402911 38 H 2.146861 1.084610 2.158563 3.409379 3.873661 39 H 3.873902 3.409635 2.157829 1.084731 2.148015 40 H 3.396576 3.873331 3.393842 2.142686 1.084276 41 H 8.233466 9.023919 8.644186 7.369858 6.388831 42 H 11.905422 12.898734 12.723940 11.515503 10.399267 43 H 11.042581 12.198934 12.299160 11.252268 9.992625 44 H 7.065175 8.217433 8.525215 7.749772 6.519080 45 H 5.390359 6.485210 6.778045 6.058995 4.873160 46 H 6.446167 7.437230 7.321088 6.167790 4.934998 47 H 6.789381 7.950143 8.111056 7.150225 5.835583 48 H 7.834011 8.939553 8.943289 7.833652 6.549772 26 27 28 29 30 26 C 0.000000 27 C 1.395039 0.000000 28 C 2.408437 1.386013 0.000000 29 C 2.827151 2.429374 1.385675 0.000000 30 C 2.444229 2.786343 2.382014 1.390853 0.000000 31 C 1.396048 2.380452 2.723251 2.395729 1.385002 32 H 5.622530 5.604077 6.424158 7.190561 7.205822 33 H 3.132993 3.644781 4.052369 4.051046 3.585968 34 H 3.192933 3.611100 4.995647 5.876144 5.630960 35 H 2.762869 4.041697 4.998916 5.054947 4.100674 36 H 7.294975 8.304881 9.593292 10.025556 9.212906 37 H 8.323018 9.128732 10.498691 11.147283 10.505920 38 H 10.034764 10.611298 11.996480 12.828685 12.365557 39 H 8.122121 8.153670 9.436923 10.573122 10.556477 40 H 5.873447 6.099168 7.439341 8.451434 8.296051 41 H 2.146936 1.082853 2.148100 3.405039 3.869111 42 H 3.911079 3.405858 2.148218 1.084124 2.164141 43 H 3.411573 3.870238 3.379885 2.164180 1.084425 44 H 2.740752 3.988499 4.926647 4.983770 4.050460 45 H 3.459795 4.485353 5.710140 6.134501 5.431388 46 H 3.318168 3.650705 4.731995 5.436202 5.217569 47 H 4.004386 4.725975 5.638856 5.958898 5.402669 48 H 2.663343 3.192013 3.928384 4.234278 3.843474 31 32 33 34 35 31 C 0.000000 32 H 6.471352 0.000000 33 H 3.089957 4.161979 0.000000 34 H 4.429720 5.018824 4.956970 0.000000 35 H 2.828787 7.117105 4.766757 3.471695 0.000000 36 H 7.852937 8.739743 8.547554 5.204330 5.207569 37 H 9.128688 8.352095 9.251634 5.617650 6.808476 38 H 11.019763 9.073260 10.863435 7.006867 8.933844 39 H 9.417819 7.298210 9.432583 4.999597 8.080686 40 H 7.107262 6.401054 7.526758 2.727623 5.628533 41 H 3.369017 5.261710 4.205308 3.173661 4.522601 42 H 3.389617 7.971300 4.818437 6.930545 6.061963 43 H 2.135780 7.997206 4.096950 6.551447 4.572160 44 H 2.806795 5.153645 2.683165 3.637052 2.557980 45 H 4.104672 4.596309 3.789505 2.548841 3.022355 46 H 4.241845 7.401234 6.228774 2.640582 3.062339 47 H 4.423573 8.584556 6.815550 3.869863 2.514232 48 H 3.060101 7.873184 5.714427 3.739274 2.475494 36 37 38 39 40 36 H 0.000000 37 H 2.309509 0.000000 38 H 4.709345 2.457303 0.000000 39 H 6.298732 4.958721 4.304835 0.000000 40 H 4.760597 4.299590 4.957923 2.472744 0.000000 41 H 8.199723 8.791169 10.070196 7.304162 5.407001 42 H 11.088787 12.230608 13.900361 11.548823 9.470558 43 H 9.727013 11.154040 13.117642 11.521575 9.218384 44 H 6.031411 7.081690 9.025339 8.262711 6.078752 45 H 4.827476 5.499368 7.305528 6.628736 4.563058 46 H 5.798761 6.876810 8.461169 6.398547 4.059201 47 H 5.366858 6.968340 8.877429 7.573142 5.181761 48 H 6.697807 8.109537 9.927697 8.102252 5.714419 41 42 43 44 45 41 H 0.000000 42 H 4.290459 0.000000 43 H 4.953083 2.522151 0.000000 44 H 4.473961 5.983547 4.529780 0.000000 45 H 4.560615 7.193406 6.083249 1.772700 0.000000 46 H 3.491685 6.391685 6.052186 4.760797 4.401410 47 H 4.895399 6.873314 5.981585 4.905768 4.820613 48 H 3.557054 5.131384 4.539169 4.412309 4.735029 46 47 48 46 H 0.000000 47 H 1.775679 0.000000 48 H 1.775033 1.771264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301793 0.0728482 0.0657538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7949664459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.004166 -0.000212 -0.000448 Rot= 1.000000 -0.000005 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1110 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3464 3357. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75138439 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 0.000048967 0.000079450 0.000085098 2 9 0.000037013 0.000135744 -0.000014894 3 9 0.000069380 -0.000028139 -0.000034608 4 8 0.000169543 0.000100764 -0.000049077 5 7 0.000178079 0.000023582 0.000028963 6 7 0.000007176 -0.000074532 -0.000011509 7 7 0.000125787 0.000025347 -0.000097824 8 7 -0.000092829 -0.000185403 0.000197733 9 7 -0.000088723 0.000127911 0.000401519 10 6 -0.000095502 0.000067157 0.000050143 11 6 -0.000058172 0.000125352 -0.000013510 12 6 -0.000082782 0.000144743 0.000039430 13 6 0.000087925 -0.000076959 -0.000073152 14 6 -0.000182090 -0.000113619 0.000082795 15 6 -0.000064202 -0.000026768 -0.000036327 16 6 -0.000219155 -0.000091208 0.000005338 17 6 -0.000057066 -0.000070345 0.000001843 18 6 -0.000060960 0.000077860 -0.000046026 19 6 0.000250437 -0.000291739 -0.000830847 20 6 -0.000064054 0.000025746 -0.000001715 21 6 -0.000079699 0.000016994 0.000143958 22 6 -0.000108861 0.000064284 0.000027148 23 6 -0.000187263 0.000157567 0.000379367 24 6 0.000159626 -0.000046903 -0.000086310 25 6 0.000113309 -0.000065211 -0.000024168 26 6 -0.000038811 0.000116283 -0.000028463 27 6 0.000010535 0.000033007 0.000026352 28 6 -0.000012022 0.000008176 -0.000016269 29 6 -0.000056215 0.000030990 0.000044487 30 6 -0.000021564 0.000030467 0.000001274 31 6 0.000031239 -0.000158117 -0.000069931 32 1 -0.000007317 -0.000015390 -0.000001167 33 1 0.000014289 0.000011155 0.000036060 34 1 0.000283209 -0.000009686 -0.000030552 35 1 0.000040713 -0.000163752 0.000068793 36 1 -0.000027231 -0.000008749 -0.000001202 37 1 0.000017033 -0.000030893 0.000013901 38 1 -0.000042844 0.000016618 0.000000943 39 1 0.000010580 -0.000002461 -0.000036918 40 1 0.000025515 -0.000028785 0.000026972 41 1 -0.000008265 -0.000018254 -0.000010755 42 1 0.000000465 0.000004617 -0.000014115 43 1 0.000009238 0.000000090 -0.000002344 44 1 -0.000002340 0.000016411 -0.000002625 45 1 -0.000028206 0.000071095 -0.000096466 46 1 -0.000019006 -0.000029955 -0.000022638 47 1 0.000026104 0.000039937 -0.000000550 48 1 -0.000010979 -0.000014479 -0.000008153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830847 RMS 0.000117295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859649 RMS 0.000139870 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= 8.24D-06 DEPred=-3.11D-07 R=-2.65D+01 Trust test=-2.65D+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 0.00578 0.00746 0.00796 Eigenvalues --- 0.01054 0.01176 0.01267 0.01472 0.01591 Eigenvalues --- 0.01712 0.01785 0.01801 0.02002 0.02070 Eigenvalues --- 0.02080 0.02140 0.02146 0.02151 0.02173 Eigenvalues --- 0.02182 0.02184 0.02198 0.02211 0.02219 Eigenvalues --- 0.02233 0.02238 0.02239 0.02252 0.02260 Eigenvalues --- 0.02266 0.02270 0.02338 0.02452 0.02470 Eigenvalues --- 0.02522 0.02813 0.04172 0.04440 0.04971 Eigenvalues --- 0.05230 0.05425 0.05556 0.05627 0.05891 Eigenvalues --- 0.06645 0.06863 0.07794 0.09555 0.12700 Eigenvalues --- 0.15294 0.15811 0.15993 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16012 0.16072 0.16247 0.16790 Eigenvalues --- 0.18135 0.18662 0.20715 0.21223 0.22026 Eigenvalues --- 0.22218 0.22437 0.23013 0.23452 0.23536 Eigenvalues --- 0.23825 0.24308 0.24509 0.24835 0.24990 Eigenvalues --- 0.24999 0.24999 0.25119 0.25299 0.25721 Eigenvalues --- 0.26398 0.27429 0.29054 0.29184 0.29409 Eigenvalues --- 0.30302 0.31158 0.33519 0.34384 0.34469 Eigenvalues --- 0.34533 0.34567 0.34606 0.34746 0.35306 Eigenvalues --- 0.35368 0.35419 0.35453 0.35481 0.35499 Eigenvalues --- 0.35641 0.35796 0.35858 0.35905 0.35976 Eigenvalues --- 0.36162 0.38550 0.41052 0.41706 0.42458 Eigenvalues --- 0.42960 0.43167 0.44616 0.45541 0.46630 Eigenvalues --- 0.46731 0.46853 0.47030 0.47115 0.47600 Eigenvalues --- 0.47741 0.48115 0.48536 0.49738 0.52226 Eigenvalues --- 0.52467 0.53788 0.54459 0.56564 0.59579 Eigenvalues --- 0.63443 0.64564 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.82285219D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42884 0.70061 0.00870 3.00000 -1.04081 RFO-DIIS coefs: -0.72185 -0.47185 -0.90365 Iteration 1 RMS(Cart)= 0.00383649 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27772 0.00007 0.00005 -0.00011 -0.00005 3.27767 R2 3.23744 -0.00008 -0.00005 0.00000 -0.00005 3.23739 R3 2.55608 -0.00000 -0.00008 0.00001 -0.00007 2.55601 R4 2.53782 0.00008 0.00019 -0.00013 0.00006 2.53788 R5 2.65009 0.00030 0.00045 -0.00048 -0.00003 2.65006 R6 1.84781 -0.00008 -0.00005 0.00020 0.00015 1.84796 R7 2.54848 -0.00004 -0.00003 -0.00001 -0.00004 2.54845 R8 2.54051 0.00013 -0.00006 0.00004 -0.00002 2.54049 R9 2.72983 0.00022 0.00015 -0.00002 0.00013 2.72996 R10 2.49599 0.00002 -0.00002 0.00001 -0.00000 2.49598 R11 2.56462 0.00004 0.00002 0.00004 0.00006 2.56469 R12 2.49722 0.00005 0.00005 -0.00002 0.00003 2.49726 R13 2.46493 0.00010 -0.00011 0.00023 0.00012 2.46505 R14 2.60320 0.00004 -0.00008 0.00015 0.00007 2.60328 R15 2.19664 0.00013 0.00002 0.00003 0.00005 2.19669 R16 2.04451 -0.00001 -0.00002 0.00002 0.00000 2.04451 R17 2.04316 -0.00003 0.00000 -0.00004 -0.00004 2.04312 R18 2.93304 0.00027 -0.00011 0.00022 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 2.06240 R21 2.95377 0.00085 -0.00023 0.00046 0.00023 2.95400 R22 2.87857 0.00016 0.00008 -0.00010 -0.00003 2.87854 R23 2.89676 0.00007 0.00008 -0.00010 -0.00003 2.89673 R24 2.84079 0.00036 -0.00043 0.00067 0.00023 2.84102 R25 2.06672 -0.00014 -0.00001 -0.00013 -0.00013 2.06659 R26 2.06453 -0.00000 0.00000 0.00001 0.00002 2.06455 R27 2.06542 -0.00004 0.00004 -0.00010 -0.00007 2.06535 R28 2.06501 0.00000 -0.00007 0.00011 0.00005 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 2.70015 -0.00009 0.00002 -0.00016 -0.00013 2.70002 R33 2.64987 0.00012 -0.00005 0.00018 0.00013 2.65000 R34 2.64868 0.00018 -0.00008 0.00027 0.00019 2.64888 R35 2.61659 -0.00003 0.00010 -0.00016 -0.00006 2.61653 R36 2.05051 -0.00002 -0.00001 -0.00001 -0.00003 2.05048 R37 2.64912 0.00018 -0.00008 0.00025 0.00017 2.64930 R38 2.04962 0.00001 -0.00003 0.00004 0.00001 2.04962 R39 2.64743 0.00005 -0.00003 0.00012 0.00009 2.64752 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 0.00003 -0.00002 0.00002 2.63626 R44 2.63815 0.00002 -0.00001 0.00001 0.00001 2.63816 R45 2.61918 0.00004 -0.00007 0.00009 0.00003 2.61921 R46 2.04630 0.00000 -0.00002 0.00005 0.00003 2.04633 R47 2.61855 0.00003 -0.00004 0.00009 0.00005 2.61859 R48 2.62833 -0.00004 -0.00000 -0.00002 -0.00003 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 1.56505 A2 1.85282 0.00048 0.00130 -0.00212 -0.00082 1.85200 A3 1.91388 -0.00000 0.00018 -0.00009 0.00009 1.91396 A4 2.11141 -0.00002 -0.00015 0.00014 -0.00002 2.11139 A5 2.25723 0.00002 -0.00003 -0.00002 -0.00006 2.25717 A6 1.78806 -0.00002 -0.00031 0.00023 -0.00008 1.78797 A7 1.78486 -0.00006 -0.00027 0.00020 -0.00007 1.78479 A8 1.96015 0.00004 -0.00025 0.00027 0.00002 1.96017 A9 2.00979 0.00007 0.00035 -0.00028 0.00008 2.00987 A10 2.12178 -0.00005 -0.00016 0.00008 -0.00008 2.12170 A11 2.15158 -0.00002 -0.00018 0.00018 0.00000 2.15159 A12 1.92819 0.00001 0.00005 -0.00006 -0.00001 1.92818 A13 2.14579 0.00000 0.00010 -0.00016 -0.00008 2.14570 A14 2.20915 -0.00001 -0.00009 0.00021 0.00009 2.20924 A15 1.96541 0.00013 0.00013 -0.00019 -0.00006 1.96536 A16 1.89957 -0.00006 -0.00021 0.00033 0.00013 1.89971 A17 1.85844 -0.00002 -0.00006 0.00018 0.00012 1.85856 A18 1.92953 -0.00001 0.00010 -0.00005 0.00005 1.92958 A19 1.91271 -0.00003 -0.00004 -0.00002 -0.00006 1.91265 A20 1.89574 -0.00000 0.00005 -0.00024 -0.00019 1.89555 A21 1.91696 -0.00004 -0.00030 0.00050 0.00018 1.91714 A22 1.92550 0.00030 -0.00026 0.00017 -0.00011 1.92540 A23 1.87286 -0.00014 0.00049 -0.00073 -0.00023 1.87262 A24 1.90736 0.00005 -0.00036 0.00051 0.00014 1.90750 A25 1.91433 -0.00006 0.00005 -0.00027 -0.00022 1.91411 A26 1.92665 -0.00012 0.00041 -0.00019 0.00023 1.92688 A27 1.94576 -0.00017 0.00048 -0.00074 -0.00029 1.94547 A28 1.92522 0.00078 -0.00092 0.00094 0.00001 1.92524 A29 1.88535 -0.00021 0.00029 -0.00002 0.00028 1.88563 A30 1.91090 -0.00033 -0.00015 0.00049 0.00030 1.91120 A31 1.90394 0.00013 0.00027 -0.00042 -0.00015 1.90380 A32 1.89161 -0.00021 0.00011 -0.00027 -0.00016 1.89145 A33 1.92324 0.00006 0.00029 -0.00029 -0.00001 1.92323 A34 1.92662 -0.00004 -0.00013 0.00007 -0.00006 1.92656 A35 1.93062 0.00002 0.00001 0.00000 0.00000 1.93062 A36 1.89682 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-0.00008 2.09004 A55 2.09964 -0.00004 -0.00002 -0.00010 -0.00011 2.09952 A56 2.09339 0.00006 -0.00001 0.00021 0.00020 2.09359 A57 2.09365 0.00015 0.00015 -0.00011 0.00004 2.09370 A58 2.09543 -0.00024 -0.00012 -0.00014 -0.00027 2.09516 A59 2.09409 0.00009 -0.00003 0.00025 0.00022 2.09432 A60 2.08998 -0.00008 -0.00002 -0.00016 -0.00018 2.08981 A61 2.09335 0.00007 0.00000 0.00020 0.00020 2.09355 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 2.08304 0.00002 -0.00010 0.00026 0.00015 2.08319 A65 2.09168 -0.00006 0.00004 -0.00021 -0.00017 2.09151 A66 2.10014 -0.00008 0.00008 -0.00011 -0.00005 2.10009 A67 2.14000 0.00014 0.00001 0.00008 0.00007 2.14007 A68 2.04294 -0.00007 -0.00004 0.00003 -0.00003 2.04291 A69 2.09435 0.00004 0.00000 0.00002 0.00002 2.09437 A70 2.08677 -0.00001 0.00018 -0.00018 -0.00002 2.08675 A71 2.10206 -0.00002 -0.00015 0.00017 0.00000 2.10207 A72 2.06986 -0.00000 -0.00009 0.00007 -0.00002 2.06984 A73 2.07626 0.00003 -0.00000 0.00005 0.00005 2.07631 A74 2.13707 -0.00003 0.00009 -0.00013 -0.00003 2.13704 A75 2.06238 0.00001 -0.00009 0.00012 0.00004 2.06241 A76 2.10101 -0.00000 0.00011 -0.00010 0.00001 2.10102 A77 2.11980 -0.00000 -0.00002 -0.00002 -0.00005 2.11975 A78 2.08259 0.00001 0.00004 -0.00007 -0.00003 2.08256 A79 2.11944 -0.00001 -0.00005 0.00001 -0.00004 2.11940 A80 2.08115 0.00000 0.00001 0.00006 0.00007 2.08122 A81 2.08250 0.00006 0.00002 -0.00007 -0.00005 2.08245 A82 2.05365 -0.00011 -0.00003 0.00004 0.00001 2.05365 A83 2.14704 0.00004 0.00001 0.00003 0.00004 2.14708 A84 3.15099 -0.00086 -0.00845 -0.00203 -0.01048 3.14051 A85 3.14533 -0.00022 -0.00382 0.00133 -0.00250 3.14283 D1 0.00234 -0.00004 -0.00173 0.00115 -0.00058 0.00176 D2 3.11933 -0.00012 -0.00039 0.00031 -0.00011 3.11923 D3 0.00575 0.00003 0.00122 -0.00038 0.00083 0.00658 D4 -3.11346 0.00003 0.00057 -0.00035 0.00022 -3.11324 D5 1.27322 0.00008 0.00085 0.00002 0.00088 1.27410 D6 -0.83039 -0.00015 0.00168 -0.00103 0.00065 -0.82973 D7 -2.93004 -0.00009 0.00104 -0.00046 0.00058 -2.92946 D8 0.00277 0.00001 0.00040 -0.00028 0.00011 0.00288 D9 3.10866 0.00003 -0.00014 0.00043 0.00033 3.10899 D10 -0.00414 0.00002 0.00043 -0.00050 -0.00007 -0.00421 D11 -3.13486 0.00002 0.00019 -0.00009 0.00009 -3.13477 D12 -3.10615 0.00000 0.00094 -0.00129 -0.00032 -3.10647 D13 0.04632 -0.00001 0.00071 -0.00089 -0.00016 0.04615 D14 -1.56958 0.00002 0.00013 0.00008 0.00021 -1.56937 D15 2.56769 -0.00001 0.00007 0.00004 0.00010 2.56779 D16 0.52710 0.00004 0.00012 0.00006 0.00018 0.52728 D17 1.52853 0.00004 -0.00046 0.00095 0.00049 1.52902 D18 -0.61738 0.00002 -0.00053 0.00091 0.00038 -0.61700 D19 -2.65797 0.00006 -0.00047 0.00093 0.00046 -2.65751 D20 -0.00061 -0.00003 -0.00111 0.00099 -0.00011 -0.00072 D21 3.13270 0.00001 0.00027 -0.00030 -0.00003 3.13267 D22 -0.00176 0.00005 0.00136 -0.00128 0.00007 -0.00169 D23 -3.13491 -0.00000 -0.00005 0.00004 -0.00001 -3.13492 D24 0.00346 -0.00004 -0.00101 0.00101 0.00000 0.00346 D25 3.13369 -0.00003 -0.00075 0.00059 -0.00017 3.13352 D26 -0.00980 0.00004 0.00174 -0.00159 0.00016 -0.00965 D27 -3.12659 0.00013 0.00044 -0.00074 -0.00032 -3.12692 D28 0.01453 -0.00001 -0.00079 0.00131 0.00051 0.01505 D29 -3.13908 -0.00005 -0.00098 0.00130 0.00032 -3.13877 D30 0.92531 -0.00019 0.00045 -0.00053 -0.00009 0.92523 D31 3.03987 0.00019 -0.00033 0.00031 -0.00001 3.03985 D32 -1.12899 0.00004 -0.00001 0.00022 0.00022 -1.12878 D33 3.05437 -0.00019 0.00036 -0.00027 0.00008 3.05445 D34 -1.11427 0.00019 -0.00042 0.00057 0.00015 -1.11412 D35 1.00006 0.00004 -0.00010 0.00049 0.00038 1.00044 D36 -1.13978 -0.00022 0.00046 -0.00062 -0.00016 -1.13994 D37 0.97478 0.00016 -0.00032 0.00022 -0.00009 0.97469 D38 3.08910 0.00001 0.00000 0.00014 0.00014 3.08924 D39 -1.05445 0.00005 0.00067 0.00020 0.00086 -1.05359 D40 1.07247 0.00005 0.00006 0.00098 0.00105 1.07353 D41 3.13708 0.00012 -0.00014 0.00117 0.00104 3.13812 D42 3.11938 -0.00012 0.00147 -0.00085 0.00061 3.11999 D43 -1.03688 -0.00012 0.00087 -0.00007 0.00081 -1.03607 D44 1.02773 -0.00005 0.00067 0.00012 0.00079 1.02852 D45 1.01256 -0.00001 0.00138 -0.00072 0.00065 1.01321 D46 3.13948 -0.00001 0.00077 0.00006 0.00084 3.14033 D47 -1.07909 0.00006 0.00058 0.00026 0.00082 -1.07827 D48 -0.01618 0.00017 0.00244 0.00063 0.00308 -0.01310 D49 -3.14140 0.00018 0.00315 0.00018 0.00333 -3.13808 D50 2.06543 0.00001 0.00239 0.00065 0.00305 2.06848 D51 -1.05979 0.00002 0.00309 0.00020 0.00329 -1.05650 D52 -2.11510 -0.00004 0.00224 0.00098 0.00322 -2.11188 D53 1.04286 -0.00003 0.00294 0.00053 0.00347 1.04633 D54 1.00445 0.00032 -0.00054 0.00075 0.00021 1.00466 D55 3.09972 0.00031 -0.00056 0.00080 0.00023 3.09994 D56 -1.09247 0.00029 -0.00075 0.00090 0.00014 -1.09233 D57 -1.13074 -0.00033 0.00046 -0.00029 0.00018 -1.13055 D58 0.96453 -0.00033 0.00044 -0.00024 0.00019 0.96472 D59 3.05553 -0.00035 0.00025 -0.00014 0.00011 3.05564 D60 3.08509 0.00004 0.00029 -0.00001 0.00029 3.08537 D61 -1.10283 0.00004 0.00027 0.00004 0.00030 -1.10253 D62 0.98817 0.00002 0.00008 0.00014 0.00021 0.98838 D63 2.38262 -0.00006 0.00048 0.00047 0.00095 2.38357 D64 -0.78603 -0.00015 0.00194 -0.00046 0.00147 -0.78456 D65 -1.75316 0.00003 0.00029 0.00050 0.00080 -1.75237 D66 1.36137 -0.00007 0.00175 -0.00044 0.00132 1.36269 D67 0.32185 -0.00013 0.00057 0.00012 0.00070 0.32255 D68 -2.84680 -0.00022 0.00203 -0.00082 0.00122 -2.84558 D69 -0.01249 -0.00002 -0.00052 -0.00042 -0.00094 -0.01343 D70 -3.14112 0.00003 -0.00032 -0.00041 -0.00073 3.14134 D71 3.10439 -0.00002 0.00018 -0.00044 -0.00026 3.10413 D72 -0.02424 0.00002 0.00039 -0.00044 -0.00005 -0.02429 D73 2.86443 0.00003 0.00040 -0.00042 -0.00002 2.86441 D74 -0.27736 0.00001 0.00035 -0.00024 0.00010 -0.27726 D75 -0.29080 -0.00001 0.00018 -0.00043 -0.00024 -0.29104 D76 2.85059 -0.00003 0.00013 -0.00025 -0.00012 2.85047 D77 3.13144 -0.00002 -0.00006 0.00023 0.00016 3.13160 D78 -0.02939 -0.00000 0.00002 0.00022 0.00024 -0.02915 D79 -0.00996 0.00000 0.00000 0.00005 0.00004 -0.00992 D80 3.11240 0.00001 0.00007 0.00004 0.00011 3.11251 D81 -3.13457 0.00002 0.00009 -0.00027 -0.00018 -3.13475 D82 -0.00163 0.00001 0.00016 -0.00040 -0.00024 -0.00187 D83 0.00683 -0.00000 0.00003 -0.00010 -0.00006 0.00677 D84 3.13977 -0.00001 0.00010 -0.00022 -0.00012 3.13965 D85 0.00636 -0.00000 -0.00005 0.00005 -0.00001 0.00635 D86 3.13814 0.00001 0.00002 0.00004 0.00005 3.13819 D87 -3.11624 -0.00002 -0.00014 0.00006 -0.00008 -3.11632 D88 0.01554 -0.00000 -0.00006 0.00004 -0.00002 0.01552 D89 3.13818 0.00002 0.00011 -0.00005 0.00006 3.13824 D90 0.00048 0.00001 0.00010 -0.00010 -0.00000 0.00047 D91 0.00636 0.00001 0.00004 -0.00004 0.00000 0.00636 D92 -3.13134 -0.00001 0.00003 -0.00009 -0.00006 -3.13141 D93 -3.14125 -0.00002 -0.00009 0.00001 -0.00008 -3.14133 D94 0.00385 -0.00001 -0.00006 0.00007 0.00001 0.00386 D95 -0.00355 -0.00001 -0.00007 0.00006 -0.00002 -0.00357 D96 3.14155 0.00000 -0.00005 0.00012 0.00007 -3.14156 D97 -0.00017 0.00000 0.00001 0.00004 0.00005 -0.00011 D98 -3.13306 0.00001 -0.00005 0.00017 0.00011 -3.13295 D99 3.13791 -0.00001 -0.00003 -0.00002 -0.00004 3.13787 D100 0.00501 0.00000 -0.00009 0.00011 0.00002 0.00503 D101 -3.12577 -0.00000 0.00020 -0.00011 0.00008 -3.12569 D102 0.01540 0.00002 0.00045 -0.00005 0.00041 0.01581 D103 0.00033 -0.00001 -0.00046 0.00032 -0.00014 0.00019 D104 3.14151 0.00001 -0.00021 0.00038 0.00018 -3.14150 D105 -0.01427 0.00007 0.00016 0.00050 0.00065 -0.01362 D106 3.12611 -0.00001 -0.00015 -0.00006 -0.00022 3.12589 D107 -3.13999 0.00008 0.00082 0.00006 0.00089 -3.13911 D108 0.00039 -0.00000 0.00051 -0.00050 0.00001 0.00040 D109 3.14063 0.00001 0.00018 -0.00011 0.00007 3.14070 D110 -0.00068 0.00001 0.00007 0.00009 0.00016 -0.00052 D111 -0.00054 -0.00001 -0.00010 -0.00017 -0.00026 -0.00080 D112 3.14133 -0.00001 -0.00021 0.00004 -0.00017 3.14117 D113 -3.14102 0.00000 0.00020 -0.00014 0.00006 -3.14097 D114 0.00071 -0.00001 -0.00011 0.00011 0.00001 0.00072 D115 0.00029 -0.00000 0.00031 -0.00035 -0.00003 0.00025 D116 -3.14116 -0.00001 0.00000 -0.00010 -0.00009 -3.14125 D117 0.00043 -0.00001 -0.00028 0.00018 -0.00010 0.00033 D118 -3.14031 -0.00002 -0.00040 0.00017 -0.00024 -3.14055 D119 -3.14131 -0.00000 0.00002 -0.00008 -0.00004 -3.14135 D120 0.00114 -0.00001 -0.00010 -0.00009 -0.00018 0.00095 D121 3.13962 -0.00007 -0.00045 -0.00030 -0.00075 3.13887 D122 -0.00078 0.00001 -0.00014 0.00025 0.00011 -0.00067 D123 -0.00280 -0.00006 -0.00033 -0.00029 -0.00062 -0.00342 D124 3.13998 0.00002 -0.00002 0.00026 0.00024 3.14022 Item Value Threshold Converged? Maximum Force 0.000860 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.020716 0.000006 NO RMS Displacement 0.003837 0.000004 NO Predicted change in Energy=-4.864598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979351 7.941335 6.680234 2 9 0 -1.992597 10.826650 2.809762 3 9 0 2.380938 9.367539 -0.037001 4 8 0 1.067933 8.407316 4.471159 5 7 0 1.118920 11.177478 5.103552 6 7 0 2.121650 10.896072 5.960297 7 7 0 2.715909 12.579201 4.573050 8 7 0 -0.495963 7.381748 6.482244 9 7 0 3.787009 4.276598 11.978139 10 6 0 3.053004 11.761598 5.602521 11 6 0 1.490378 12.177281 4.285175 12 6 0 -0.109837 10.418015 5.121938 13 6 0 -0.062887 9.184335 4.181185 14 6 0 -1.364752 8.340164 4.371165 15 6 0 -1.384330 7.122145 3.440688 16 6 0 -1.486937 7.883571 5.798334 17 6 0 -2.193401 7.249616 8.036220 18 6 0 -0.869807 7.024200 7.759025 19 6 0 2.998115 4.744524 11.264025 20 6 0 0.123494 6.444030 8.672176 21 6 0 -0.114222 6.373348 10.052390 22 6 0 0.822183 5.814242 10.905437 23 6 0 2.026929 5.318659 10.387325 24 6 0 2.279844 5.390767 9.011226 25 6 0 1.333672 5.949117 8.166844 26 6 0 0.063973 9.646610 2.735322 27 6 0 1.178392 9.288346 1.976453 28 6 0 1.295964 9.728428 0.667418 29 6 0 0.337317 10.525101 0.062049 30 6 0 -0.779201 10.889618 0.807000 31 6 0 -0.894929 10.449644 2.115157 32 1 0 4.007778 11.807919 6.109261 33 1 0 0.844543 12.578579 3.516543 34 1 0 0.880116 7.961329 5.320928 35 1 0 -2.220435 8.980615 4.139708 36 1 0 -2.743231 7.031587 8.940601 37 1 0 -1.031926 6.774406 10.469936 38 1 0 0.631122 5.766673 11.972030 39 1 0 3.212236 5.007069 8.611107 40 1 0 1.524329 5.998425 7.100604 41 1 0 1.947343 8.666241 2.417253 42 1 0 0.463173 10.850129 -0.964530 43 1 0 -1.562029 11.510624 0.385693 44 1 0 -0.935602 11.076968 4.848774 45 1 0 -0.254233 10.087383 6.151956 46 1 0 -0.505110 6.498246 3.617618 47 1 0 -2.280633 6.522281 3.617648 48 1 0 -1.384210 7.437240 2.394324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927401 0.000000 3 F 8.711372 5.418567 0.000000 4 O 4.634400 4.240314 4.792653 0.000000 5 N 5.454757 3.881507 5.594091 2.841886 0.000000 6 N 5.938770 5.182443 6.194451 3.085735 1.348580 7 N 7.641074 5.324533 5.628458 4.486740 2.190122 8 N 2.553342 5.253036 7.397330 2.746275 4.349277 9 N 9.342469 12.663576 13.124721 8.989491 10.099544 10 C 7.221163 5.842237 6.163392 4.058534 2.081069 11 C 6.607422 4.016486 5.231534 3.798116 1.344369 12 C 4.098334 3.009639 5.824269 2.419414 1.444633 13 C 4.036837 2.881282 4.878416 1.402354 2.494003 14 C 2.845663 3.002463 5.875169 2.435665 3.841272 15 C 3.702678 3.806759 5.595834 2.954171 5.047485 16 C 1.734470 4.224804 7.156378 2.926271 4.257116 17 C 1.713152 6.336510 9.517724 4.968523 5.916089 18 C 2.540689 6.341489 8.765649 4.059299 5.315664 19 C 8.182960 11.548767 12.225644 7.955166 9.103059 20 C 3.979623 7.619259 9.460059 4.732336 6.010947 21 C 4.694570 8.707230 10.816044 6.056785 7.006518 22 C 6.068651 9.929107 11.610020 6.941495 7.906593 23 C 6.758979 10.193823 11.188625 6.742440 7.941567 24 C 6.292699 9.287666 9.884096 5.583951 7.078396 25 C 4.978063 7.971997 8.949048 4.446510 6.063467 26 C 5.266130 2.372239 3.623807 2.357312 3.010812 27 C 6.420812 3.621595 2.346569 2.648014 3.653917 28 C 7.591179 4.075582 1.342987 4.033086 4.670158 29 C 7.840696 3.615157 2.350776 4.945611 5.143273 30 C 6.930218 2.342510 3.607705 4.795810 4.705963 31 C 5.610380 1.352584 4.066207 3.684383 3.676389 32 H 8.006026 6.917665 6.810183 4.784367 3.123204 33 H 6.792286 3.408542 5.029806 4.284931 2.134705 34 H 4.091895 4.771635 5.739102 0.977899 3.232320 35 H 2.847864 2.286594 6.226334 3.354384 4.111750 36 H 2.447989 7.249354 10.597694 6.032703 6.843067 37 H 4.417695 8.719050 11.347586 6.562098 7.267135 38 H 6.765188 10.790478 12.658788 7.964098 8.757325 39 H 7.118564 9.726943 9.720830 5.770519 7.399923 40 H 4.922880 7.354716 7.939150 3.595140 5.565533 41 H 6.555213 4.510495 2.589051 2.249208 3.769456 42 H 8.874372 4.502959 2.595420 5.989974 6.112184 43 H 7.373593 2.555253 4.507601 5.765262 5.436604 44 H 4.166936 2.310296 6.147551 3.359135 2.072698 45 H 3.508685 3.839099 6.765019 2.719527 2.042794 46 H 4.193328 4.647615 5.469767 2.616781 5.171140 47 H 3.446934 4.388991 6.571317 3.936335 5.952792 48 H 4.600828 3.468548 4.879931 3.356679 5.253090 6 7 8 9 10 6 N 0.000000 7 N 2.260647 0.000000 8 N 4.413026 6.401146 0.000000 9 N 9.099740 11.176574 7.628281 0.000000 10 C 1.320818 1.357173 5.705451 9.859640 0.000000 11 C 2.201371 1.321491 5.636471 11.263969 2.085664 12 C 2.431237 3.599561 3.349395 9.995494 3.469833 13 C 3.296587 4.404587 2.954953 9.984992 4.286171 14 C 4.605758 5.887443 2.475886 10.045858 5.721802 15 C 5.734357 6.919079 3.179254 10.379208 6.774067 16 C 4.703540 6.419827 1.304449 8.889024 5.973986 17 C 6.018783 8.031148 2.305123 7.755183 7.335233 18 C 5.213024 7.339334 1.377595 6.858293 6.517814 19 C 8.169410 10.306840 6.482975 1.162440 9.016372 20 C 5.582794 7.820727 2.461472 5.389666 6.803039 21 C 6.496105 8.749024 3.729415 4.829542 7.672411 22 C 7.208884 9.457800 4.874342 3.507882 8.274570 23 C 7.121452 9.327162 5.086352 2.591227 8.090651 24 C 6.296156 8.459382 4.250278 3.509343 7.266673 25 C 5.473767 7.667069 2.870170 4.831371 6.581550 26 C 4.024383 4.360057 4.413905 11.319351 4.650625 27 C 4.398356 4.464975 5.171145 11.487220 4.772790 28 C 5.482675 5.039554 6.521512 12.800788 5.619272 29 C 6.173394 5.497832 7.196800 13.890190 6.292910 30 C 5.913666 5.408661 6.677857 13.761419 6.200256 31 C 4.907560 4.859465 5.351879 12.542147 5.428546 32 H 2.100270 2.150290 6.325646 9.550563 1.081907 33 H 3.230134 2.149004 6.131835 12.213910 3.145801 34 H 3.250064 5.025356 1.891604 8.145289 4.386660 35 H 5.083032 6.124140 3.319285 10.938837 6.138636 36 H 6.890828 8.924894 3.349081 7.711073 8.192199 37 H 6.875319 9.083787 4.069129 5.633459 8.077776 38 H 8.041973 10.271406 5.832369 3.489984 9.076083 39 H 6.549544 8.595896 4.891002 3.492972 7.395986 40 H 5.063994 7.149475 2.525378 5.645773 6.147785 41 H 4.189951 4.533145 4.913637 10.680069 4.577079 42 H 7.120807 6.223287 8.270675 14.892008 7.117877 43 H 6.709945 6.080836 7.439896 14.674063 6.969707 44 H 3.258066 3.958063 4.064008 10.925930 4.116532 45 H 2.517048 4.186149 2.736419 9.167403 3.747359 46 H 5.632840 6.947361 2.997790 9.656931 6.656042 47 H 6.633110 7.909773 3.482764 10.571527 7.735494 48 H 6.080356 6.928028 4.183677 11.339342 6.977211 11 12 13 14 15 11 C 0.000000 12 C 2.521086 0.000000 13 C 3.373599 1.552156 0.000000 14 C 4.783579 2.540854 1.563192 0.000000 15 C 5.876351 3.913271 2.558744 1.532886 0.000000 16 C 5.439669 2.962655 2.516957 1.503403 2.479676 17 C 7.205723 4.782576 4.810771 3.912619 4.667951 18 C 6.647732 4.364603 4.256552 3.668014 4.349984 19 C 10.306478 8.920375 8.902150 8.914862 9.277042 20 C 7.347402 5.333966 5.264314 4.930406 5.486515 21 C 8.337934 6.377202 6.509633 6.140726 6.774103 22 C 9.206661 7.450653 7.573402 7.338915 7.893148 23 C 9.195913 7.635018 7.604403 7.538381 7.946385 24 C 8.307562 6.790461 6.573343 6.596378 6.888741 25 C 7.340432 5.596983 5.320008 5.235053 5.576745 26 C 3.292563 2.514202 1.523258 2.534569 2.994670 27 C 3.711263 3.581866 2.532279 3.619568 3.661141 28 C 4.372967 4.721712 3.806452 4.767015 4.654860 29 C 4.679107 5.080737 4.350299 5.122447 5.095035 30 C 4.348191 4.391942 3.847886 4.421070 4.636415 31 C 3.658332 3.107749 2.561596 3.124134 3.615079 32 H 3.130659 4.456612 5.212580 6.626491 7.625784 33 H 1.081174 2.855901 3.575762 4.855464 5.894599 34 H 4.384000 2.656108 1.919378 2.466779 3.060596 35 H 4.899996 2.735967 2.167541 1.093592 2.154440 36 H 8.128628 5.743243 5.871167 4.948972 5.666027 37 H 8.590945 6.536606 6.804056 6.305346 7.046662 38 H 10.045992 8.313107 8.535767 8.269191 8.870352 39 H 8.549294 7.244916 6.913768 7.073575 7.234308 40 H 6.790143 5.110615 4.603507 4.613065 4.808122 41 H 4.003167 3.823091 2.724134 3.859284 3.812047 42 H 5.511432 6.128635 5.434151 6.173401 6.059462 43 H 4.996756 5.072935 4.697319 5.096539 5.350076 44 H 2.722813 1.091204 2.188462 2.811117 4.221929 45 H 3.300941 1.091377 2.176246 2.730795 4.173814 46 H 6.056322 4.217085 2.779971 2.167828 1.092512 47 H 6.829725 4.706590 3.510342 2.170559 1.092937 48 H 5.857180 4.236617 2.826854 2.173373 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.430869 0.000000 18 C 2.227931 1.370967 0.000000 19 C 7.735831 6.606515 5.695855 0.000000 20 C 3.595098 2.534050 1.468703 4.227227 0.000000 21 C 4.718274 3.025850 2.500808 3.715880 1.402317 22 C 5.974667 4.403004 3.771834 2.451033 2.423273 23 C 6.323359 5.202641 4.267073 1.428788 2.798440 24 C 5.543049 4.941243 3.762502 2.451254 2.423668 25 C 4.160263 3.761463 2.485446 3.716711 1.401724 26 C 3.859492 6.240260 5.743394 10.265399 6.745836 27 C 4.866636 7.228152 6.539084 10.498415 7.350895 28 C 6.121629 8.521703 7.892675 11.833204 8.731444 29 C 6.573473 8.984472 8.541481 12.883291 9.530748 30 C 5.869466 8.216520 7.954893 12.703530 9.079599 31 C 4.527803 6.854575 6.602086 11.463244 7.750912 32 H 6.759369 7.933846 7.028266 8.802417 7.101232 33 H 5.717121 7.619346 7.196442 11.226476 8.045692 34 H 2.415968 4.162434 3.144004 7.081960 3.755734 35 H 2.119567 4.263789 4.330267 9.794571 5.698380 36 H 3.489698 1.080627 2.214925 6.602425 2.938603 37 H 4.822981 2.738215 2.727218 4.581728 2.162426 38 H 6.861628 5.066325 4.645812 2.673708 3.406689 39 H 6.186128 5.880512 4.632272 2.674463 3.407186 40 H 3.783835 4.032663 2.686564 4.591121 2.151916 41 H 4.882475 7.122175 6.258368 9.733929 6.883946 42 H 7.638045 10.051596 9.618471 13.901148 10.601661 43 H 6.515968 8.779828 8.658706 13.598276 9.857847 44 H 3.376895 5.137168 4.989871 9.835112 6.099525 45 H 2.549783 3.919661 3.513501 8.078191 4.446146 46 H 2.763808 4.789460 4.190571 8.591605 5.093785 47 H 2.690438 4.478884 4.403789 9.460057 5.597696 48 H 3.434684 5.702718 5.405112 10.253151 6.532310 21 22 23 24 25 21 C 0.000000 22 C 1.384609 0.000000 23 C 2.410203 1.401947 0.000000 24 C 2.789452 2.427373 1.401005 0.000000 25 C 2.414881 2.789211 2.410108 1.385633 0.000000 26 C 8.017823 9.056087 9.007637 7.899954 6.692162 27 C 8.682674 9.587650 9.339229 8.117411 7.035305 28 C 10.065927 10.970978 10.698457 9.455288 8.397977 29 C 10.828105 11.832428 11.686452 10.498694 9.360559 30 C 10.310971 11.415003 11.432086 10.339461 9.112634 31 C 8.956861 10.084862 10.163318 9.122894 7.864117 32 H 7.878687 8.311165 8.020978 7.251689 6.760921 33 H 9.063191 10.017610 10.065392 9.160583 8.112603 34 H 5.088922 5.983317 5.828145 4.710131 3.514819 35 H 6.796600 8.065886 8.395400 7.541300 6.167616 36 H 2.929342 4.249081 5.270822 5.284749 4.288541 37 H 1.085069 2.132908 3.388602 3.874290 3.403144 38 H 2.146767 1.084615 2.158769 3.409685 3.873797 39 H 3.874189 3.409961 2.158007 1.084746 2.147982 40 H 3.396830 3.873459 3.393704 2.142552 1.084274 41 H 8.234241 9.024918 8.644923 7.370195 6.388831 42 H 11.905775 12.899037 12.724273 11.516104 10.399985 43 H 11.042317 12.198288 12.298524 11.252220 9.993085 44 H 7.062317 8.213967 8.521166 7.745837 6.515678 45 H 5.387676 6.481820 6.773684 6.054353 4.868929 46 H 6.447843 7.439212 7.323359 6.170372 4.937421 47 H 6.791275 7.952399 8.113713 7.153249 5.838399 48 H 7.835223 8.940992 8.944961 7.835608 6.551594 26 27 28 29 30 26 C 0.000000 27 C 1.395050 0.000000 28 C 2.408469 1.386026 0.000000 29 C 2.827163 2.429385 1.385700 0.000000 30 C 2.444266 2.786370 2.382049 1.390840 0.000000 31 C 1.396052 2.380443 2.723255 2.395700 1.385007 32 H 5.622128 5.606583 6.425875 7.189345 7.202251 33 H 3.133056 3.648145 4.055201 4.050627 3.582005 34 H 3.192432 3.610465 4.995070 5.875659 5.630609 35 H 2.763036 4.040593 4.998109 5.055179 4.102242 36 H 7.295494 8.304905 9.593415 10.026121 9.213972 37 H 8.323149 9.129330 10.499271 11.147496 10.505769 38 H 10.034558 10.611939 11.997157 12.828741 12.364929 39 H 8.121685 8.153803 9.437454 10.573563 10.556517 40 H 5.873464 6.099195 7.439822 8.452281 8.296955 41 H 2.146946 1.082869 2.148129 3.405074 3.869155 42 H 3.911103 3.405890 2.148257 1.084135 2.164110 43 H 3.411624 3.870263 3.379898 2.164143 1.084420 44 H 2.740758 3.989783 4.927696 4.983735 4.049136 45 H 3.459613 4.486167 5.710702 6.134207 5.430260 46 H 3.318810 3.648597 4.730922 5.437584 5.221000 47 H 4.004637 4.723293 5.636958 5.959742 5.406263 48 H 2.663612 3.188751 3.926204 4.235333 3.847667 31 32 33 34 35 31 C 0.000000 32 H 6.467945 0.000000 33 H 3.085775 4.161990 0.000000 34 H 4.429386 5.019959 4.957426 0.000000 35 H 2.830869 7.117824 4.767365 3.470971 0.000000 36 H 7.854045 8.741050 8.547611 5.205295 5.207744 37 H 9.128443 8.351668 9.249824 5.619340 6.808208 38 H 11.018938 9.070309 10.860150 7.008258 8.933424 39 H 9.417420 7.289971 9.428060 4.999172 8.080618 40 H 7.107802 6.395349 7.523698 2.726765 5.628820 41 H 3.369021 5.267490 4.210818 3.172886 4.520626 42 H 3.389588 7.969951 4.817987 6.930079 6.062185 43 H 2.135824 7.991893 4.090762 6.551191 4.574611 44 H 2.804969 5.153652 2.683019 3.636890 2.558957 45 H 4.103348 4.596391 3.789297 2.549012 3.023247 46 H 4.245338 7.400478 6.229143 2.638319 3.062201 47 H 4.427397 8.584301 6.815842 3.868121 2.513878 48 H 3.064622 7.872555 5.714900 3.737225 2.475408 36 37 38 39 40 36 H 0.000000 37 H 2.309453 0.000000 38 H 4.709122 2.457141 0.000000 39 H 6.298796 4.958996 4.305224 0.000000 40 H 4.760786 4.299883 4.958056 2.472537 0.000000 41 H 8.199247 8.792087 10.071430 7.304336 5.406474 42 H 11.089360 12.230857 13.900515 11.549525 9.471614 43 H 9.728487 11.153686 13.116633 11.521600 9.219542 44 H 6.031225 7.079462 9.021897 8.258534 6.075656 45 H 4.827996 5.497779 7.302441 6.623702 4.558815 46 H 5.798947 6.878086 8.463003 6.401344 4.061975 47 H 5.367235 6.969698 8.879468 7.576418 5.184896 48 H 6.698152 8.110424 9.928989 8.104409 5.716543 41 42 43 44 45 41 H 0.000000 42 H 4.290523 0.000000 43 H 4.953124 2.522062 0.000000 44 H 4.476078 5.983522 4.527643 0.000000 45 H 4.562301 7.193110 6.081589 1.772519 0.000000 46 H 3.486489 6.393163 6.056925 4.760857 4.400876 47 H 4.890123 6.874235 5.987111 4.906114 4.820681 48 H 3.551087 5.132497 4.545181 4.412844 4.734966 46 47 48 46 H 0.000000 47 H 1.775686 0.000000 48 H 1.775099 1.771228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302789 0.0728513 0.0657514 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8266129215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000576 -0.001416 0.002461 Rot= 1.000000 0.000070 0.000011 -0.000014 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 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1615 1398. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75138839 A.U. after 8 cycles NFock= 8 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 -0.000016324 0.000042299 0.000035133 2 9 -0.000044342 0.000055487 -0.000022959 3 9 0.000043398 -0.000018667 -0.000025968 4 8 0.000070503 0.000029782 0.000118043 5 7 0.000090569 -0.000024100 0.000027531 6 7 0.000008234 -0.000031376 -0.000022101 7 7 0.000114011 -0.000005198 -0.000071482 8 7 -0.000131516 -0.000168170 0.000150081 9 7 0.000082645 -0.000005989 0.000018318 10 6 -0.000056441 0.000074311 0.000039095 11 6 -0.000044494 0.000126638 0.000017879 12 6 -0.000045237 0.000107629 0.000058198 13 6 0.000063344 0.000020596 -0.000123032 14 6 -0.000103190 -0.000102972 0.000081427 15 6 -0.000068098 -0.000037019 -0.000025751 16 6 -0.000159694 -0.000083869 0.000047311 17 6 -0.000047075 0.000008406 -0.000000176 18 6 -0.000023588 0.000002926 -0.000092679 19 6 -0.000142805 -0.000012881 -0.000020270 20 6 -0.000014261 0.000002229 -0.000022883 21 6 -0.000021534 0.000004490 0.000058051 22 6 -0.000034588 0.000011446 0.000059457 23 6 0.000066926 0.000005690 -0.000033219 24 6 0.000030068 -0.000008994 -0.000030986 25 6 0.000043017 -0.000024979 -0.000034943 26 6 -0.000056682 0.000124133 -0.000064325 27 6 -0.000001859 -0.000000478 -0.000002206 28 6 -0.000011475 0.000012968 -0.000008420 29 6 -0.000033713 0.000014395 0.000025769 30 6 -0.000017076 0.000020523 0.000007116 31 6 0.000065299 -0.000133735 -0.000058861 32 1 -0.000003397 -0.000010823 -0.000005713 33 1 0.000018586 0.000023402 0.000023361 34 1 0.000390377 0.000013548 -0.000038599 35 1 0.000006477 -0.000076846 0.000038208 36 1 -0.000017454 0.000002315 -0.000008118 37 1 0.000013209 -0.000021240 0.000012797 38 1 -0.000014728 0.000002447 0.000000330 39 1 0.000001208 -0.000001788 -0.000017165 40 1 -0.000000601 -0.000011325 0.000024005 41 1 -0.000009857 0.000004899 -0.000015035 42 1 0.000003564 0.000001995 -0.000007632 43 1 0.000004688 0.000001378 0.000001456 44 1 0.000027972 0.000022868 -0.000008838 45 1 -0.000001828 0.000065949 -0.000065496 46 1 -0.000029116 -0.000030318 -0.000032596 47 1 0.000009295 0.000019426 0.000003265 48 1 -0.000002417 -0.000011405 0.000012622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390377 RMS 0.000062068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783773 RMS 0.000126731 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= -4.00D-06 DEPred=-4.86D-06 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.7838D-01 4.2888D-02 Trust test= 8.22D-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 0.00578 0.00722 0.00817 Eigenvalues --- 0.01029 0.01175 0.01266 0.01516 0.01569 Eigenvalues --- 0.01716 0.01800 0.01824 0.02029 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 --- 0.02233 0.02236 0.02241 0.02251 0.02262 Eigenvalues --- 0.02265 0.02270 0.02372 0.02471 0.02507 Eigenvalues --- 0.02740 0.02893 0.04173 0.04468 0.05012 Eigenvalues --- 0.05394 0.05560 0.05620 0.05643 0.05904 Eigenvalues --- 0.06830 0.07388 0.08501 0.09564 0.12722 Eigenvalues --- 0.15679 0.15720 0.15892 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16013 0.16023 0.16239 0.16835 Eigenvalues --- 0.18473 0.18810 0.20344 0.21806 0.22029 Eigenvalues --- 0.22294 0.22723 0.22926 0.23479 0.23586 Eigenvalues --- 0.23850 0.24067 0.24578 0.24873 0.24985 Eigenvalues --- 0.24998 0.25000 0.25095 0.25771 0.25820 Eigenvalues --- 0.26275 0.27467 0.29125 0.29337 0.30180 Eigenvalues --- 0.30410 0.32051 0.33453 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 0.36005 Eigenvalues --- 0.37309 0.38997 0.41134 0.41733 0.42460 Eigenvalues --- 0.42939 0.43167 0.45372 0.45548 0.46593 Eigenvalues --- 0.46736 0.46843 0.47017 0.47089 0.47610 Eigenvalues --- 0.47754 0.48117 0.48404 0.49889 0.52073 Eigenvalues --- 0.52669 0.53743 0.54477 0.56537 0.59635 Eigenvalues --- 0.63392 0.64481 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.96327317D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60790 0.17393 0.37078 -0.04736 2.95093 RFO-DIIS coefs: -0.98294 -0.70941 -0.50049 -0.86332 Iteration 1 RMS(Cart)= 0.00079601 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27767 0.00006 -0.00007 -0.00003 -0.00009 3.27758 R2 3.23739 -0.00007 0.00004 -0.00006 -0.00003 3.23736 R3 2.55601 0.00004 0.00003 -0.00002 0.00001 2.55602 R4 2.53788 0.00005 0.00002 -0.00005 -0.00003 2.53785 R5 2.65006 0.00036 0.00017 -0.00008 0.00008 2.65015 R6 1.84796 -0.00011 -0.00003 0.00015 0.00012 1.84808 R7 2.54845 -0.00002 -0.00002 -0.00004 -0.00005 2.54840 R8 2.54049 0.00013 -0.00001 0.00005 0.00004 2.54053 R9 2.72996 0.00019 -0.00008 0.00010 0.00002 2.72998 R10 2.49598 0.00003 0.00001 0.00000 0.00001 2.49600 R11 2.56469 0.00000 -0.00005 0.00007 0.00002 2.56470 R12 2.49726 0.00005 -0.00003 0.00000 -0.00002 2.49723 R13 2.46505 0.00003 -0.00009 0.00016 0.00007 2.46512 R14 2.60328 -0.00001 -0.00010 0.00007 -0.00004 2.60324 R15 2.19669 0.00007 -0.00004 0.00006 0.00002 2.19671 R16 2.04451 -0.00001 -0.00001 0.00001 -0.00001 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 2.93325 R19 2.06208 -0.00000 0.00006 -0.00009 -0.00003 2.06204 R20 2.06240 -0.00008 0.00011 -0.00013 -0.00002 2.06238 R21 2.95400 0.00076 -0.00033 0.00053 0.00020 2.95421 R22 2.87854 0.00018 0.00005 0.00009 0.00014 2.87868 R23 2.89673 0.00008 0.00006 -0.00002 0.00004 2.89677 R24 2.84102 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 2.06456 R27 2.06535 -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 2.77545 R32 2.70002 -0.00003 0.00013 -0.00018 -0.00005 2.69997 R33 2.65000 0.00008 -0.00013 0.00019 0.00006 2.65005 R34 2.64888 0.00006 -0.00019 0.00025 0.00005 2.64893 R35 2.61653 -0.00000 0.00008 -0.00010 -0.00003 2.61651 R36 2.05048 -0.00001 0.00002 -0.00003 -0.00001 2.05047 R37 2.64930 0.00006 -0.00017 0.00023 0.00006 2.64936 R38 2.04962 0.00000 -0.00002 0.00002 0.00001 2.04963 R39 2.64752 0.00003 -0.00010 0.00013 0.00003 2.64755 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 2.63816 0.00001 0.00001 -0.00000 0.00001 2.63816 R45 2.61921 0.00003 -0.00004 0.00007 0.00003 2.61924 R46 2.04633 -0.00002 -0.00003 0.00003 -0.00000 2.04633 R47 2.61859 0.00000 -0.00007 0.00008 0.00002 2.61861 R48 2.62831 -0.00003 0.00004 -0.00005 -0.00001 2.62830 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 1.56505 0.00005 -0.00023 0.00021 -0.00001 1.56504 A2 1.85200 0.00064 0.00101 -0.00067 0.00034 1.85234 A3 1.91396 -0.00004 0.00003 -0.00001 0.00002 1.91398 A4 2.11139 -0.00001 0.00010 -0.00001 0.00008 2.11147 A5 2.25717 0.00005 -0.00011 0.00004 -0.00008 2.25709 A6 1.78797 0.00002 -0.00009 0.00006 -0.00003 1.78795 A7 1.78479 -0.00004 -0.00007 0.00003 -0.00003 1.78476 A8 1.96017 0.00003 -0.00010 0.00003 -0.00007 1.96010 A9 2.00987 0.00004 0.00010 -0.00006 0.00004 2.00990 A10 2.12170 -0.00003 -0.00002 -0.00002 -0.00004 2.12166 A11 2.15159 -0.00002 -0.00007 0.00008 0.00001 2.15160 A12 1.92818 0.00002 0.00004 -0.00002 0.00000 1.92818 A13 2.14570 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 -0.00010 0.00003 1.96539 A16 1.89971 -0.00008 -0.00027 0.00026 0.00000 1.89971 A17 1.85856 -0.00005 -0.00002 0.00013 0.00010 1.85867 A18 1.92958 -0.00001 -0.00005 0.00003 -0.00003 1.92955 A19 1.91265 -0.00003 0.00004 -0.00006 -0.00002 1.91263 A20 1.89555 0.00001 0.00017 -0.00027 -0.00009 1.89547 A21 1.91714 -0.00015 -0.00023 0.00024 -0.00001 1.91713 A22 1.92540 0.00037 -0.00004 0.00025 0.00019 1.92559 A23 1.87262 -0.00008 0.00041 -0.00024 0.00018 1.87280 A24 1.90750 0.00009 -0.00028 0.00028 -0.00001 1.90749 A25 1.91411 0.00005 0.00014 -0.00032 -0.00017 1.91394 A26 1.92688 -0.00028 0.00003 -0.00021 -0.00017 1.92670 A27 1.94547 -0.00010 0.00041 -0.00038 0.00001 1.94548 A28 1.92524 0.00078 -0.00050 0.00054 0.00003 1.92527 A29 1.88563 -0.00026 -0.00006 0.00008 0.00002 1.88566 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 1.89145 -0.00016 0.00024 -0.00036 -0.00012 1.89133 A33 1.92323 0.00008 0.00007 -0.00005 0.00001 1.92324 A34 1.92656 -0.00003 0.00003 -0.00003 0.00000 1.92656 A35 1.93062 0.00000 0.00003 -0.00002 -0.00001 1.93061 A36 1.89687 -0.00002 -0.00009 0.00009 0.00001 1.89688 A37 1.89615 -0.00003 -0.00003 0.00005 -0.00000 1.89615 A38 1.88955 0.00000 0.00002 -0.00002 -0.00001 1.88954 A39 1.98221 -0.00008 0.00030 -0.00020 0.00005 1.98226 A40 2.14419 -0.00033 0.00017 0.00007 0.00018 2.14437 A41 2.15652 0.00040 -0.00030 0.00013 -0.00023 2.15629 A42 1.92759 -0.00003 0.00016 -0.00015 -0.00000 1.92759 A43 2.10652 -0.00000 -0.00010 0.00005 -0.00005 2.10647 A44 2.24883 0.00003 -0.00006 0.00011 0.00006 2.24889 A45 1.98965 0.00003 -0.00007 0.00011 0.00003 1.98968 A46 2.08890 -0.00003 -0.00002 -0.00001 -0.00003 2.08887 A47 2.20456 0.00000 0.00010 -0.00010 0.00000 2.20456 A48 2.11438 0.00005 0.00010 -0.00014 -0.00004 2.11434 A49 2.09350 -0.00004 0.00000 -0.00001 -0.00000 2.09350 A50 2.07531 -0.00000 -0.00010 0.00015 0.00004 2.07535 A51 2.10841 -0.00001 0.00007 -0.00009 -0.00002 2.10839 A52 2.09842 0.00003 -0.00010 0.00014 0.00003 2.09846 A53 2.07619 -0.00002 0.00004 -0.00005 -0.00001 2.07618 A54 2.09004 -0.00002 0.00009 -0.00012 -0.00004 2.09000 A55 2.09952 -0.00001 0.00008 -0.00010 -0.00002 2.09950 A56 2.09359 0.00002 -0.00017 0.00023 0.00005 2.09364 A57 2.09370 -0.00002 0.00009 -0.00015 -0.00005 2.09365 A58 2.09516 -0.00001 0.00011 -0.00012 -0.00001 2.09515 A59 2.09432 0.00003 -0.00020 0.00027 0.00007 2.09438 A60 2.08981 -0.00002 0.00014 -0.00018 -0.00004 2.08977 A61 2.09355 0.00002 -0.00017 0.00023 0.00006 2.09360 A62 2.09983 -0.00001 0.00003 -0.00005 -0.00002 2.09981 A63 2.10845 0.00001 0.00001 -0.00002 -0.00001 2.10844 A64 2.08319 0.00000 -0.00013 0.00019 0.00006 2.08325 A65 2.09151 -0.00002 0.00012 -0.00016 -0.00005 2.09147 A66 2.10009 -0.00002 0.00005 0.00001 0.00004 2.10014 A67 2.14007 0.00008 -0.00003 0.00005 -0.00001 2.14006 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 2.08675 -0.00001 0.00007 -0.00010 -0.00004 2.08670 A71 2.10207 -0.00002 -0.00001 0.00005 0.00003 2.10209 A72 2.06984 0.00000 -0.00002 0.00004 0.00002 2.06986 A73 2.07631 0.00001 -0.00005 0.00006 0.00001 2.07632 A74 2.13704 -0.00001 0.00007 -0.00010 -0.00003 2.13700 A75 2.06241 -0.00000 -0.00006 0.00009 0.00003 2.06245 A76 2.10102 -0.00000 0.00004 -0.00006 -0.00002 2.10100 A77 2.11975 0.00000 0.00002 -0.00003 -0.00001 2.11974 A78 2.08256 0.00001 0.00004 -0.00007 -0.00003 2.08253 A79 2.11940 -0.00001 0.00000 -0.00001 -0.00001 2.11940 A80 2.08122 -0.00000 -0.00004 0.00008 0.00004 2.08126 A81 2.08245 0.00006 0.00004 -0.00008 -0.00005 2.08240 A82 2.05365 -0.00010 0.00001 -0.00000 0.00000 2.05365 A83 2.14708 0.00004 -0.00004 0.00008 0.00004 2.14713 A84 3.14051 0.00008 0.00026 0.00077 0.00102 3.14153 A85 3.14283 -0.00006 -0.00070 -0.00144 -0.00215 3.14069 D1 0.00176 -0.00001 -0.00048 -0.00025 -0.00073 0.00103 D2 3.11923 -0.00011 -0.00002 -0.00036 -0.00040 3.11882 D3 0.00658 -0.00001 0.00010 0.00051 0.00060 0.00718 D4 -3.11324 0.00002 0.00015 0.00027 0.00043 -3.11282 D5 1.27410 0.00002 0.00032 -0.00046 -0.00014 1.27396 D6 -0.82973 -0.00023 0.00087 -0.00112 -0.00024 -0.82998 D7 -2.92946 -0.00006 0.00061 -0.00086 -0.00025 -2.92970 D8 0.00288 -0.00000 0.00010 -0.00001 0.00007 0.00295 D9 3.10899 0.00002 0.00004 0.00058 0.00066 3.10965 D10 -0.00421 0.00003 0.00033 0.00020 0.00052 -0.00369 D11 -3.13477 0.00002 -0.00014 0.00002 -0.00013 -3.13490 D12 -3.10647 0.00001 0.00029 -0.00046 -0.00014 -3.10661 D13 0.04615 -0.00001 -0.00017 -0.00063 -0.00079 0.04537 D14 -1.56937 0.00002 0.00020 0.00027 0.00047 -1.56890 D15 2.56779 -0.00001 0.00038 0.00011 0.00048 2.56827 D16 0.52728 0.00004 0.00030 0.00022 0.00053 0.52781 D17 1.52902 0.00005 0.00020 0.00099 0.00119 1.53021 D18 -0.61700 0.00001 0.00038 0.00083 0.00120 -0.61580 D19 -2.65751 0.00007 0.00030 0.00094 0.00125 -2.65626 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 0.00030 0.00096 -0.00073 D23 -3.13492 0.00000 0.00001 0.00005 0.00005 -3.13487 D24 0.00346 -0.00004 -0.00056 -0.00028 -0.00085 0.00261 D25 3.13352 -0.00003 -0.00006 -0.00010 -0.00017 3.13335 D26 -0.00965 0.00002 0.00072 -0.00007 0.00065 -0.00900 D27 -3.12692 0.00014 0.00031 0.00004 0.00031 -3.12661 D28 0.01505 -0.00003 -0.00065 0.00049 -0.00017 0.01488 D29 -3.13877 -0.00006 -0.00055 0.00028 -0.00028 -3.13905 D30 0.92523 -0.00018 0.00058 -0.00041 0.00017 0.92540 D31 3.03985 0.00023 0.00017 0.00022 0.00039 3.04024 D32 -1.12878 -0.00002 0.00012 -0.00006 0.00006 -1.12872 D33 3.05445 -0.00019 0.00029 -0.00011 0.00017 3.05462 D34 -1.11412 0.00023 -0.00012 0.00051 0.00039 -1.11372 D35 1.00044 -0.00003 -0.00016 0.00023 0.00007 1.00051 D36 -1.13994 -0.00019 0.00050 -0.00047 0.00003 -1.13991 D37 0.97469 0.00022 0.00009 0.00016 0.00025 0.97494 D38 3.08924 -0.00004 0.00005 -0.00012 -0.00007 3.08917 D39 -1.05359 0.00001 -0.00010 -0.00014 -0.00024 -1.05383 D40 1.07353 -0.00002 -0.00063 0.00050 -0.00011 1.07341 D41 3.13812 0.00007 -0.00065 0.00042 -0.00023 3.13789 D42 3.11999 -0.00009 0.00043 -0.00077 -0.00035 3.11965 D43 -1.03607 -0.00012 -0.00010 -0.00012 -0.00022 -1.03629 D44 1.02852 -0.00003 -0.00011 -0.00021 -0.00033 1.02819 D45 1.01321 -0.00003 0.00042 -0.00042 -0.00001 1.01319 D46 3.14033 -0.00006 -0.00012 0.00022 0.00011 3.14044 D47 -1.07827 0.00003 -0.00013 0.00014 0.00000 -1.07827 D48 -0.01310 0.00014 -0.00057 0.00019 -0.00037 -0.01347 D49 -3.13808 0.00012 -0.00026 -0.00029 -0.00055 -3.13862 D50 2.06848 -0.00006 -0.00053 0.00015 -0.00038 2.06810 D51 -1.05650 -0.00008 -0.00022 -0.00033 -0.00055 -1.05705 D52 -2.11188 -0.00009 -0.00077 0.00016 -0.00061 -2.11249 D53 1.04633 -0.00011 -0.00046 -0.00032 -0.00079 1.04554 D54 1.00466 0.00032 -0.00062 0.00055 -0.00006 1.00460 D55 3.09994 0.00032 -0.00064 0.00061 -0.00004 3.09990 D56 -1.09233 0.00031 -0.00060 0.00054 -0.00006 -1.09239 D57 -1.13055 -0.00033 -0.00001 -0.00017 -0.00017 -1.13072 D58 0.96472 -0.00032 -0.00003 -0.00011 -0.00014 0.96458 D59 3.05564 -0.00034 0.00001 -0.00018 -0.00016 3.05548 D60 3.08537 0.00003 -0.00027 0.00022 -0.00005 3.08532 D61 -1.10253 0.00003 -0.00029 0.00027 -0.00003 -1.10256 D62 0.98838 0.00001 -0.00025 0.00021 -0.00004 0.98834 D63 2.38357 -0.00008 -0.00045 0.00004 -0.00042 2.38314 D64 -0.78456 -0.00020 0.00004 -0.00009 -0.00005 -0.78462 D65 -1.75237 0.00004 -0.00055 0.00020 -0.00034 -1.75271 D66 1.36269 -0.00008 -0.00005 0.00007 0.00003 1.36272 D67 0.32255 -0.00012 -0.00025 -0.00016 -0.00040 0.32215 D68 -2.84558 -0.00024 0.00025 -0.00028 -0.00003 -2.84561 D69 -0.01343 0.00003 0.00029 -0.00067 -0.00038 -0.01381 D70 3.14134 0.00006 0.00017 -0.00044 -0.00027 3.14107 D71 3.10413 -0.00001 0.00022 -0.00041 -0.00019 3.10394 D72 -0.02429 0.00002 0.00011 -0.00018 -0.00007 -0.02436 D73 2.86441 0.00002 0.00018 -0.00022 -0.00004 2.86437 D74 -0.27726 0.00000 0.00012 -0.00014 -0.00003 -0.27729 D75 -0.29104 -0.00001 0.00030 -0.00045 -0.00016 -0.29120 D76 2.85047 -0.00003 0.00024 -0.00038 -0.00015 2.85033 D77 3.13160 -0.00002 -0.00006 0.00010 0.00003 3.13163 D78 -0.02915 -0.00001 -0.00012 0.00019 0.00007 -0.02908 D79 -0.00992 0.00000 -0.00000 0.00002 0.00002 -0.00990 D80 3.11251 0.00001 -0.00006 0.00012 0.00006 3.11257 D81 -3.13475 0.00002 0.00010 -0.00013 -0.00004 -3.13479 D82 -0.00187 0.00001 0.00018 -0.00025 -0.00007 -0.00195 D83 0.00677 -0.00000 0.00003 -0.00006 -0.00003 0.00674 D84 3.13965 -0.00001 0.00011 -0.00018 -0.00006 3.13958 D85 0.00635 -0.00000 -0.00003 0.00002 -0.00002 0.00633 D86 3.13819 0.00001 -0.00004 0.00009 0.00004 3.13824 D87 -3.11632 -0.00001 0.00002 -0.00008 -0.00006 -3.11638 D88 0.01552 -0.00000 0.00001 -0.00001 0.00000 0.01552 D89 3.13824 0.00001 0.00002 0.00006 0.00009 3.13832 D90 0.00047 0.00000 0.00006 -0.00003 0.00003 0.00050 D91 0.00636 0.00000 0.00003 -0.00000 0.00003 0.00639 D92 -3.13141 -0.00001 0.00007 -0.00009 -0.00003 -3.13144 D93 -3.14133 -0.00001 0.00001 -0.00010 -0.00010 -3.14143 D94 0.00386 -0.00000 -0.00005 0.00001 -0.00004 0.00382 D95 -0.00357 -0.00000 -0.00003 -0.00001 -0.00004 -0.00361 D96 -3.14156 0.00000 -0.00009 0.00010 0.00002 -3.14155 D97 -0.00011 0.00000 -0.00002 0.00005 0.00004 -0.00008 D98 -3.13295 0.00001 -0.00008 0.00017 0.00007 -3.13288 D99 3.13787 -0.00001 0.00003 -0.00006 -0.00002 3.13785 D100 0.00503 0.00000 -0.00004 0.00006 0.00002 0.00505 D101 -3.12569 -0.00001 0.00008 -0.00013 -0.00006 -3.12574 D102 0.01581 -0.00001 -0.00004 0.00001 -0.00002 0.01579 D103 0.00019 0.00001 -0.00021 0.00033 0.00011 0.00030 D104 -3.14150 0.00001 -0.00033 0.00046 0.00015 -3.14135 D105 -0.01362 0.00002 -0.00037 0.00043 0.00006 -0.01356 D106 3.12589 0.00000 0.00006 -0.00001 0.00003 3.12592 D107 -3.13911 0.00000 -0.00010 -0.00003 -0.00012 -3.13922 D108 0.00040 -0.00002 0.00033 -0.00048 -0.00014 0.00026 D109 3.14070 0.00000 0.00007 -0.00008 -0.00001 3.14069 D110 -0.00052 -0.00000 -0.00004 0.00002 -0.00002 -0.00054 D111 -0.00080 -0.00000 0.00016 -0.00022 -0.00005 -0.00084 D112 3.14117 -0.00000 0.00006 -0.00012 -0.00006 3.14111 D113 -3.14097 -0.00001 0.00008 -0.00014 -0.00006 -3.14103 D114 0.00072 -0.00000 -0.00005 0.00004 -0.00000 0.00071 D115 0.00025 -0.00000 0.00018 -0.00024 -0.00005 0.00020 D116 -3.14125 -0.00000 0.00005 -0.00005 0.00001 -3.14124 D117 0.00033 -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 -3.14139 D120 0.00095 -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 -0.00060 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 0.000784 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.003246 0.000006 NO RMS Displacement 0.000796 0.000004 NO Predicted change in Energy=-1.324946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979157 7.942590 6.680833 2 9 0 -1.992942 10.825229 2.809450 3 9 0 2.381524 9.367870 -0.036758 4 8 0 1.068428 8.407467 4.471781 5 7 0 1.119207 11.178073 5.103087 6 7 0 2.122289 10.896846 5.959435 7 7 0 2.715478 12.580548 4.572363 8 7 0 -0.495964 7.382104 6.482581 9 7 0 3.787709 4.276319 11.977087 10 6 0 3.053011 11.763146 5.601861 11 6 0 1.489877 12.178480 4.285051 12 6 0 -0.109447 10.418433 5.121826 13 6 0 -0.062434 9.184380 4.181472 14 6 0 -1.364532 8.340377 4.371482 15 6 0 -1.384294 7.122289 3.441068 16 6 0 -1.486964 7.884015 5.798707 17 6 0 -2.193478 7.249955 8.036488 18 6 0 -0.869905 7.024394 7.759267 19 6 0 2.997398 4.743048 11.263745 20 6 0 0.123269 6.443786 8.672281 21 6 0 -0.114479 6.372931 10.052511 22 6 0 0.821792 5.813455 10.905440 23 6 0 2.026418 5.317653 10.387166 24 6 0 2.279381 5.389932 9.011069 25 6 0 1.333329 5.948646 8.166810 26 6 0 0.064328 9.646432 2.735451 27 6 0 1.178948 9.288544 1.976690 28 6 0 1.296358 9.728370 0.667536 29 6 0 0.337301 10.524408 0.061963 30 6 0 -0.779462 10.888485 0.806749 31 6 0 -0.895003 10.448732 2.114990 32 1 0 4.007948 11.809636 6.108271 33 1 0 0.843625 12.579644 3.516709 34 1 0 0.880924 7.961699 5.321807 35 1 0 -2.220106 8.980919 4.139957 36 1 0 -2.743440 7.031721 8.940742 37 1 0 -1.032089 6.774099 10.470145 38 1 0 0.630698 5.765718 11.972023 39 1 0 3.211660 5.006053 8.610841 40 1 0 1.523996 5.998023 7.100576 41 1 0 1.948158 8.666897 2.417685 42 1 0 0.463027 10.849249 -0.964698 43 1 0 -1.562609 11.508943 0.385230 44 1 0 -0.935315 11.077158 4.848490 45 1 0 -0.253845 10.088138 6.151939 46 1 0 -0.505150 6.498277 3.618006 47 1 0 -2.280668 6.522572 3.618071 48 1 0 -1.384157 7.437329 2.394686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926442 0.000000 3 F 8.711737 5.418556 0.000000 4 O 4.634540 4.240389 4.793071 0.000000 5 N 5.454743 3.882105 5.593593 2.842074 0.000000 6 N 5.939091 5.182920 6.193490 3.085571 1.348553 7 N 7.641019 5.325244 5.628217 4.487482 2.190133 8 N 2.553370 5.252422 7.397634 2.746271 4.349846 9 N 9.342502 12.662927 13.123785 8.988353 10.099851 10 C 7.221348 5.842848 6.162976 4.059092 2.081029 11 C 6.607178 4.017301 5.231883 3.799083 1.344393 12 C 4.098236 3.010003 5.824055 2.419490 1.444644 13 C 4.036845 2.881265 4.878532 1.402399 2.494085 14 C 2.845761 3.001555 5.875479 2.435950 3.841448 15 C 3.703047 3.805412 5.596365 2.954640 5.047694 16 C 1.734421 4.224028 7.156793 2.926562 4.257563 17 C 1.713137 6.335987 9.518063 4.968601 5.916827 18 C 2.540679 6.340997 8.765939 4.059260 5.316476 19 C 8.182870 11.548658 12.225778 7.954851 9.104441 20 C 3.979614 7.618935 9.460304 4.732184 6.012031 21 C 4.694510 8.707095 10.816332 6.056661 7.007722 22 C 6.068586 9.929031 11.610269 6.941303 7.907900 23 C 6.758919 10.193647 11.188770 6.742142 7.942862 24 C 6.292717 9.287372 9.884210 5.583642 7.079612 25 C 4.978100 7.971602 8.949208 4.446257 6.064582 26 C 5.266110 2.372214 3.623829 2.357561 3.010713 27 C 6.421089 3.621571 2.346584 2.648394 3.653525 28 C 7.591362 4.075584 1.342973 4.033487 4.669811 29 C 7.840544 3.615137 2.350782 4.945957 5.143111 30 C 6.929777 2.342508 3.607715 4.796103 4.706094 31 C 5.609935 1.352588 4.066191 3.684601 3.676643 32 H 8.006342 6.918233 6.809469 4.784729 3.123154 33 H 6.791731 3.409442 5.030682 4.285996 2.134699 34 H 4.092377 4.771881 5.739629 0.977962 3.232597 35 H 2.847866 2.285460 6.226530 3.354610 4.111705 36 H 2.447945 7.248910 10.598036 6.032796 6.843967 37 H 4.417616 8.719010 11.347925 6.562044 7.268313 38 H 6.765095 10.790499 12.659057 7.963923 8.758682 39 H 7.118595 9.726604 9.720882 5.770171 7.401117 40 H 4.922999 7.354219 7.939318 3.594930 5.566573 41 H 6.555721 4.510448 2.589105 2.249564 3.768892 42 H 8.874201 4.502949 2.595416 5.990335 6.112013 43 H 7.372930 2.555288 4.507599 5.765536 5.436891 44 H 4.166568 2.310785 6.147254 3.359188 2.072695 45 H 3.508622 3.839269 6.764904 2.719557 2.042871 46 H 4.193764 4.646483 5.470352 2.617267 5.171508 47 H 3.447441 4.387427 6.571875 3.936762 5.952992 48 H 4.601127 3.467062 4.880498 3.357181 5.253135 6 7 8 9 10 6 N 0.000000 7 N 2.260685 0.000000 8 N 4.413881 6.402040 0.000000 9 N 9.100392 11.177649 7.627933 0.000000 10 C 1.320824 1.357181 5.706524 9.860825 0.000000 11 C 2.201384 1.321478 5.637191 11.264617 2.085636 12 C 2.431279 3.599563 3.349678 9.995399 3.469845 13 C 3.296469 4.404946 2.954869 9.984202 4.286436 14 C 4.605980 5.887774 2.475770 10.045267 5.722225 15 C 5.734596 6.919578 3.179219 10.378477 6.774677 16 C 4.704222 6.420426 1.304484 8.888759 5.974762 17 C 6.019951 8.032014 2.305134 7.755349 7.336344 18 C 5.214260 7.340448 1.377576 6.858228 6.519159 19 C 8.171337 10.309242 6.482879 1.162448 9.018968 20 C 5.584385 7.822322 2.461438 5.389599 6.804884 21 C 6.497861 8.750725 3.729391 4.829788 7.674352 22 C 7.210764 9.459781 4.874302 3.508259 8.276781 23 C 7.123299 9.329330 5.086272 2.591210 8.093048 24 C 6.297877 8.461516 4.250240 3.508910 7.269048 25 C 5.475367 7.668931 2.870147 4.831033 6.583667 26 C 4.024030 4.360261 4.413852 11.318548 4.650699 27 C 4.397589 4.464945 5.171353 11.486338 4.772591 28 C 5.481943 5.039494 6.521666 12.799907 5.619048 29 C 6.172931 5.497922 7.196718 13.889353 6.292855 30 C 5.913578 5.409023 6.677585 13.760677 6.200482 31 C 4.907608 4.859927 5.351569 12.541429 5.428882 32 H 2.100249 2.150302 6.326798 9.552087 1.081905 33 H 3.230124 2.149009 6.132317 12.214370 3.145777 34 H 3.250023 5.026035 1.891864 8.143966 4.387184 35 H 5.083077 6.124075 3.319151 10.938360 6.138705 36 H 6.892221 8.925918 3.349100 7.711520 8.193494 37 H 6.877037 9.085315 4.069123 5.633848 8.079530 38 H 8.043912 10.273421 5.832327 3.490710 9.078309 39 H 6.551193 8.598167 4.890970 3.492271 7.398475 40 H 5.065435 7.151303 2.525438 5.645265 6.149851 41 H 4.188913 4.532999 4.914042 10.679105 4.576727 42 H 7.120326 6.223341 8.270594 14.891163 7.117789 43 H 6.710060 6.081320 7.439504 14.673374 6.970065 44 H 3.258167 3.957867 4.064075 10.925899 4.116416 45 H 2.517356 4.186174 2.736889 9.167538 3.747470 46 H 5.633218 6.948184 2.997837 9.656085 6.656953 47 H 6.633423 7.910198 3.482726 10.570904 7.736095 48 H 6.080367 6.928346 4.183637 11.338544 6.977615 11 12 13 14 15 11 C 0.000000 12 C 2.521070 0.000000 13 C 3.374171 1.552212 0.000000 14 C 4.783948 2.540978 1.563299 0.000000 15 C 5.876924 3.913406 2.558854 1.532905 0.000000 16 C 5.440144 2.962937 2.517078 1.503405 2.479763 17 C 7.206299 4.783063 4.810873 3.912601 4.667865 18 C 6.648560 4.365077 4.256544 3.667909 4.349830 19 C 10.308270 8.921078 8.902055 8.914622 9.276544 20 C 7.348613 5.334576 5.264286 4.930262 5.486228 21 C 8.339181 6.377912 6.509688 6.140648 6.773857 22 C 9.208118 7.451390 7.573423 7.338798 7.892826 23 C 9.197534 7.635685 7.604310 7.538161 7.945939 24 C 8.309209 6.791063 6.573199 6.596135 6.888286 25 C 7.341892 5.597546 5.319872 5.234820 5.576338 26 C 3.293132 2.514154 1.523331 2.534564 2.994612 27 C 3.711730 3.581688 2.532379 3.619853 3.661595 28 C 4.373432 4.721564 3.806571 4.767186 4.655108 29 C 4.679622 5.080653 4.350382 5.122322 5.094768 30 C 4.348859 4.392010 3.847968 4.420687 4.635697 31 C 3.659077 3.107906 2.561660 3.123679 3.614293 32 H 3.130632 4.456620 5.212728 6.626895 7.626367 33 H 1.081168 2.855798 3.576404 4.855716 5.895089 34 H 4.384853 2.656383 1.919698 2.467506 3.061536 35 H 4.899940 2.735944 2.167640 1.093575 2.154422 36 H 8.129302 5.743854 5.871319 4.948951 5.665853 37 H 8.592033 6.537350 6.804196 6.305350 7.046502 38 H 10.047449 8.313890 8.535828 8.269101 8.870043 39 H 8.551065 7.245470 6.913568 7.073289 7.233796 40 H 6.791642 5.111126 4.603347 4.612827 4.807715 41 H 4.003535 3.822825 2.724191 3.859773 3.812921 42 H 5.511909 6.128548 5.434240 6.173267 6.059175 43 H 4.997455 5.073089 4.697400 5.096003 5.349082 44 H 2.722485 1.091187 2.188479 2.811003 4.221778 45 H 3.300813 1.091365 2.176271 2.730993 4.174086 46 H 6.057210 4.217307 2.780043 2.167854 1.092516 47 H 6.830166 4.706720 3.510443 2.170564 1.092921 48 H 5.857650 4.236644 2.826967 2.173384 1.092779 16 17 18 19 20 16 C 0.000000 17 C 2.430815 0.000000 18 C 2.227893 1.370976 0.000000 19 C 7.735749 6.606433 5.695782 0.000000 20 C 3.595071 2.534060 1.468705 4.227151 0.000000 21 C 4.718256 3.025848 2.500807 3.715828 1.402348 22 C 5.974638 4.402984 3.771818 2.451003 2.423273 23 C 6.323293 5.202596 4.267026 1.428762 2.798390 24 C 5.543021 4.941251 3.762509 2.451235 2.423676 25 C 4.160242 3.761483 2.485471 3.716665 1.401752 26 C 3.859554 6.240336 5.743397 10.265372 6.745840 27 C 4.866991 7.228434 6.539294 10.498460 7.351057 28 C 6.121882 8.521910 7.892834 11.833283 8.731584 29 C 6.573420 8.984428 8.541425 12.883329 9.530733 30 C 5.869160 8.216293 7.954677 12.703535 9.079474 31 C 4.527468 6.854368 6.601862 11.463216 7.750776 32 H 6.760207 7.935137 7.029778 8.805497 7.103324 33 H 5.717350 7.619579 7.196964 11.227980 8.046588 34 H 2.416685 4.162695 3.144067 7.081369 3.755499 35 H 2.119469 4.263790 4.330178 9.794399 5.698282 36 H 3.489631 1.080629 2.214965 6.602392 2.938667 37 H 4.822982 2.738238 2.727234 4.581674 2.162470 38 H 6.861596 5.066296 4.645792 2.673720 3.406693 39 H 6.186100 5.880518 4.632284 2.674505 3.407200 40 H 3.783875 4.032726 2.686647 4.591061 2.151975 41 H 4.883060 7.122628 6.258737 9.733974 6.884214 42 H 7.637979 10.051532 9.618409 13.901206 10.601646 43 H 6.515486 8.779449 8.658374 13.598274 9.857647 44 H 3.376891 5.137489 4.990171 9.835785 6.100009 45 H 2.550199 3.920330 3.514194 8.079054 4.446981 46 H 2.763998 4.789411 4.190452 8.591041 5.093483 47 H 2.690476 4.478739 4.403588 9.459440 5.597335 48 H 3.434742 5.702635 5.404970 10.252676 6.532048 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410196 1.401981 0.000000 24 C 2.789526 2.427464 1.401021 0.000000 25 C 2.414960 2.789273 2.410085 1.385623 0.000000 26 C 8.017926 9.056168 9.007601 7.899850 6.692058 27 C 8.682892 9.587824 9.339287 8.117426 7.035362 28 C 10.066140 10.971164 10.698534 9.455311 8.398022 29 C 10.828200 11.832532 11.686456 10.498620 9.360460 30 C 10.310991 11.415056 11.432039 10.339317 9.112430 31 C 8.956875 10.084899 10.163246 9.122723 7.863889 32 H 7.880938 8.313760 8.023793 7.254432 6.763310 33 H 9.064102 10.018739 10.066712 9.161951 8.113777 34 H 5.088670 5.982926 5.827607 4.709599 3.514412 35 H 6.796585 8.065838 8.395244 7.541108 6.167424 36 H 2.929415 4.249128 5.270837 5.284804 4.288598 37 H 1.085064 2.132884 3.388597 3.874359 3.403223 38 H 2.146747 1.084617 2.158835 3.409783 3.873861 39 H 3.874270 3.410067 2.158061 1.084753 2.147970 40 H 3.396921 3.873518 3.393672 2.142513 1.084272 41 H 8.234519 9.025121 8.645010 7.370272 6.389001 42 H 11.905873 12.899151 12.724291 11.516041 10.399892 43 H 11.042283 12.198310 12.298452 11.252034 9.992814 44 H 7.062956 8.214660 8.521778 7.746346 6.516105 45 H 5.388566 6.482721 6.774532 6.055163 4.869724 46 H 6.447572 7.438847 7.322858 6.169860 4.936974 47 H 6.790933 7.951971 8.113167 7.152716 5.837927 48 H 7.835004 8.940699 8.944539 7.835168 6.551207 26 27 28 29 30 26 C 0.000000 27 C 1.395055 0.000000 28 C 2.408502 1.386043 0.000000 29 C 2.827171 2.429385 1.385708 0.000000 30 C 2.444293 2.786385 2.382074 1.390834 0.000000 31 C 1.396056 2.380427 2.723252 2.395667 1.385000 32 H 5.622055 5.606167 6.425417 7.189110 7.202357 33 H 3.133911 3.649033 4.056170 4.051621 3.583059 34 H 3.192866 3.610975 4.995593 5.876136 5.631049 35 H 2.763002 4.040782 4.998189 5.054970 4.101771 36 H 7.295609 8.305203 9.593634 10.026094 9.213776 37 H 8.323335 9.129616 10.499548 11.147659 10.505865 38 H 10.034688 10.612142 11.997380 12.828903 12.365056 39 H 8.121516 8.153748 9.437412 10.573434 10.556321 40 H 5.873316 6.099245 7.439846 8.452129 8.296674 41 H 2.146923 1.082869 2.148159 3.405090 3.869170 42 H 3.911116 3.405893 2.148255 1.084140 2.164103 43 H 3.411658 3.870278 3.379915 2.164132 1.084419 44 H 2.740656 3.989547 4.927471 4.983566 4.049143 45 H 3.459585 4.486084 5.710625 6.134134 5.430274 46 H 3.318748 3.649067 4.731194 5.437362 5.220377 47 H 4.004564 4.723735 5.637190 5.959393 5.405400 48 H 2.663525 3.189235 3.926458 4.234982 3.846775 31 32 33 34 35 31 C 0.000000 32 H 6.468174 0.000000 33 H 3.086815 4.161976 0.000000 34 H 4.429777 5.020301 4.958345 0.000000 35 H 2.830346 7.117904 4.767148 3.471595 0.000000 36 H 7.853889 8.742574 8.547901 5.205533 5.207763 37 H 9.128545 8.353714 9.250563 5.619199 6.808283 38 H 11.019050 9.072946 10.861273 7.007875 8.933413 39 H 9.417192 7.292851 9.429584 4.998591 8.080374 40 H 7.107491 6.397619 7.524941 2.726460 5.628609 41 H 3.368994 5.266874 4.211583 3.173360 4.520979 42 H 3.389563 7.969674 4.818934 6.930565 6.061959 43 H 2.135841 7.992166 4.091763 6.551610 4.573967 44 H 2.805097 5.153583 2.682486 3.637148 2.558696 45 H 4.103421 4.596558 3.788995 2.549228 3.023274 46 H 4.244660 7.401352 6.229966 2.639269 3.062191 47 H 4.426517 8.584919 6.816128 3.869040 2.513863 48 H 3.063666 7.872901 5.715361 3.738127 2.475368 36 37 38 39 40 36 H 0.000000 37 H 2.309580 0.000000 38 H 4.709165 2.457098 0.000000 39 H 6.298840 4.959073 4.305346 0.000000 40 H 4.760857 4.299983 4.958119 2.472471 0.000000 41 H 8.199705 8.792420 10.071639 7.304341 5.406687 42 H 11.089305 12.231019 13.900688 11.549410 9.471467 43 H 9.728138 11.153730 13.116745 11.521367 9.219178 44 H 6.031700 7.080161 9.022666 8.258995 6.075995 45 H 4.828788 5.498674 7.303362 6.624463 4.559569 46 H 5.798795 6.877903 8.462647 6.400766 4.061525 47 H 5.366956 6.969442 8.879042 7.575833 5.184444 48 H 6.697986 8.110293 9.928711 8.103901 5.716149 41 42 43 44 45 41 H 0.000000 42 H 4.290547 0.000000 43 H 4.953138 2.522043 0.000000 44 H 4.475778 5.983348 4.527762 0.000000 45 H 4.562169 7.193032 6.081651 1.772439 0.000000 46 H 3.487464 6.392926 6.056057 4.760807 4.401258 47 H 4.891015 6.873847 5.985881 4.905932 4.820971 48 H 3.551998 5.132129 4.543985 4.412592 4.735117 46 47 48 46 H 0.000000 47 H 1.775684 0.000000 48 H 1.775101 1.771210 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302480 0.0728473 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 3124.7670807352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000669 0.000104 0.000014 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 3.44D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1109 585. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75138951 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 -0.000038338 -0.000011856 0.000006900 2 9 -0.000043860 0.000073566 -0.000027988 3 9 0.000049354 -0.000020609 -0.000029558 4 8 0.000044364 0.000027442 0.000107044 5 7 0.000047283 0.000012024 0.000025196 6 7 -0.000003944 0.000022301 0.000018977 7 7 0.000067655 0.000074373 0.000027848 8 7 -0.000177881 -0.000202037 0.000142760 9 7 0.000011976 -0.000064996 0.000031014 10 6 0.000007091 -0.000018145 -0.000041378 11 6 -0.000021666 0.000038887 -0.000037577 12 6 -0.000037677 0.000065501 0.000049556 13 6 0.000033332 0.000033151 -0.000108718 14 6 -0.000079385 -0.000088697 0.000103289 15 6 -0.000052277 -0.000025535 -0.000012528 16 6 -0.000057848 -0.000043210 0.000036602 17 6 -0.000035277 0.000039306 0.000022515 18 6 -0.000025189 -0.000012056 -0.000081978 19 6 0.000002530 0.000098394 -0.000048838 20 6 -0.000013787 -0.000002478 -0.000011130 21 6 -0.000011220 0.000008757 0.000030105 22 6 -0.000015566 -0.000006119 0.000033211 23 6 -0.000008606 -0.000038795 0.000000302 24 6 0.000024946 -0.000019429 -0.000012646 25 6 0.000023037 -0.000010592 -0.000021893 26 6 -0.000034507 0.000085068 -0.000053110 27 6 -0.000002240 0.000001564 0.000002896 28 6 -0.000028180 0.000017226 0.000010870 29 6 -0.000021992 0.000008545 0.000013544 30 6 -0.000011887 0.000015286 0.000007720 31 6 0.000062700 -0.000126988 -0.000034780 32 1 -0.000002418 -0.000004672 -0.000003305 33 1 0.000016285 0.000026818 0.000018839 34 1 0.000344197 0.000059674 -0.000108803 35 1 0.000009743 -0.000070564 0.000025965 36 1 -0.000010149 0.000010298 -0.000003271 37 1 0.000009956 -0.000015169 0.000008194 38 1 -0.000008865 -0.000001433 -0.000001738 39 1 -0.000002806 -0.000003332 -0.000009202 40 1 -0.000006171 -0.000005484 0.000022523 41 1 -0.000004450 0.000004158 -0.000015178 42 1 0.000003467 0.000001819 -0.000004384 43 1 0.000003489 0.000001061 0.000004179 44 1 0.000022493 0.000034674 -0.000018704 45 1 0.000003278 0.000060154 -0.000053315 46 1 -0.000030064 -0.000029250 -0.000030804 47 1 0.000001151 0.000012548 0.000006277 48 1 -0.000002077 -0.000011147 0.000014499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344197 RMS 0.000054147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771292 RMS 0.000120056 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= -1.13D-06 DEPred=-1.32D-06 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-03 DXNew= 1.7838D-01 1.3631D-02 Trust test= 8.50D-01 RLast= 4.54D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00565 0.00713 0.00821 Eigenvalues --- 0.00950 0.01168 0.01248 0.01517 0.01568 Eigenvalues --- 0.01744 0.01802 0.01968 0.02069 0.02077 Eigenvalues --- 0.02115 0.02144 0.02149 0.02171 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 0.02322 0.02432 0.02480 0.02509 Eigenvalues --- 0.02881 0.04173 0.04393 0.05012 0.05095 Eigenvalues --- 0.05411 0.05575 0.05626 0.05904 0.06249 Eigenvalues --- 0.06966 0.07412 0.08446 0.09571 0.12725 Eigenvalues --- 0.15549 0.15694 0.15851 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16017 0.16035 0.16226 0.16869 Eigenvalues --- 0.18551 0.18834 0.20805 0.21839 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 0.25152 0.25645 0.25812 Eigenvalues --- 0.26125 0.27295 0.29156 0.29390 0.29923 Eigenvalues --- 0.30454 0.32156 0.33477 0.34349 0.34433 Eigenvalues --- 0.34504 0.34550 0.34585 0.34762 0.35328 Eigenvalues --- 0.35410 0.35420 0.35453 0.35481 0.35494 Eigenvalues --- 0.35647 0.35791 0.35863 0.35912 0.36020 Eigenvalues --- 0.37744 0.39050 0.41050 0.41730 0.42452 Eigenvalues --- 0.42930 0.43143 0.45399 0.45551 0.46400 Eigenvalues --- 0.46719 0.46779 0.46988 0.47114 0.47615 Eigenvalues --- 0.47749 0.48112 0.48369 0.49884 0.52330 Eigenvalues --- 0.52496 0.53699 0.54407 0.56441 0.59532 Eigenvalues --- 0.63387 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=-2.73556639D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97014 0.00609 0.01692 0.12607 -0.05540 RFO-DIIS coefs: 2.94055 -0.94689 -0.70423 -0.51597 -0.83728 Iteration 1 RMS(Cart)= 0.00061854 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27758 0.00007 -0.00011 0.00004 -0.00007 3.27752 R2 3.23736 -0.00006 0.00006 -0.00009 -0.00004 3.23732 R3 2.55602 0.00004 0.00005 -0.00004 0.00001 2.55604 R4 2.53785 0.00006 -0.00006 0.00001 -0.00005 2.53781 R5 2.65015 0.00026 -0.00004 0.00009 0.00005 2.65020 R6 1.84808 -0.00019 0.00003 0.00003 0.00006 1.84815 R7 2.54840 0.00000 -0.00003 -0.00004 -0.00007 2.54833 R8 2.54053 0.00011 0.00003 0.00004 0.00007 2.54061 R9 2.72998 0.00017 -0.00014 0.00016 0.00003 2.73001 R10 2.49600 0.00002 0.00002 -0.00001 0.00000 2.49600 R11 2.56470 -0.00001 -0.00005 0.00008 0.00003 2.56473 R12 2.49723 0.00006 -0.00007 0.00003 -0.00004 2.49719 R13 2.46512 0.00002 -0.00002 0.00010 0.00008 2.46520 R14 2.60324 0.00000 -0.00006 0.00002 -0.00004 2.60320 R15 2.19671 0.00005 -0.00004 0.00007 0.00003 2.19674 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 2.93325 0.00023 -0.00012 0.00026 0.00015 2.93340 R19 2.06204 0.00001 0.00005 -0.00010 -0.00004 2.06200 R20 2.06238 -0.00007 0.00007 -0.00010 -0.00003 2.06236 R21 2.95421 0.00070 -0.00019 0.00042 0.00022 2.95443 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 -0.00013 0.00011 -0.00002 2.84100 R25 2.06656 -0.00005 0.00007 -0.00012 -0.00005 2.06651 R26 2.06456 -0.00001 -0.00000 0.00001 0.00001 2.06457 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 2.77545 0.00004 -0.00002 0.00003 0.00002 2.77547 R32 2.69997 -0.00001 0.00009 -0.00016 -0.00007 2.69990 R33 2.65005 0.00005 -0.00009 0.00016 0.00007 2.65012 R34 2.64893 0.00003 -0.00012 0.00018 0.00006 2.64899 R35 2.61651 0.00002 0.00002 -0.00004 -0.00002 2.61649 R36 2.05047 -0.00001 0.00002 -0.00004 -0.00002 2.05046 R37 2.64936 0.00004 -0.00010 0.00017 0.00008 2.64944 R38 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64755 0.00001 -0.00007 0.00010 0.00003 2.64758 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 2.63817 R45 2.61924 0.00001 -0.00000 0.00003 0.00003 2.61927 R46 2.04633 -0.00001 -0.00001 0.00002 0.00001 2.04633 R47 2.61861 -0.00001 -0.00004 0.00006 0.00003 2.61863 R48 2.62830 -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 -0.00002 -0.00001 2.04925 A1 1.56504 0.00007 -0.00007 0.00005 -0.00002 1.56502 A2 1.85234 0.00053 0.00029 0.00005 0.00034 1.85268 A3 1.91398 -0.00005 -0.00000 0.00004 0.00003 1.91402 A4 2.11147 -0.00001 0.00014 -0.00011 0.00002 2.11149 A5 2.25709 0.00006 -0.00011 0.00009 -0.00003 2.25706 A6 1.78795 0.00003 -0.00003 -0.00002 -0.00005 1.78789 A7 1.78476 -0.00003 -0.00000 -0.00005 -0.00005 1.78471 A8 1.96010 0.00004 0.00000 -0.00011 -0.00010 1.96000 A9 2.00990 0.00003 0.00003 0.00004 0.00007 2.00997 A10 2.12166 -0.00002 -0.00000 -0.00006 -0.00006 2.12160 A11 2.15160 -0.00001 -0.00002 0.00001 -0.00001 2.15159 A12 1.92818 0.00001 0.00002 -0.00000 0.00000 1.92818 A13 2.14567 0.00002 0.00008 -0.00013 -0.00007 2.14559 A14 2.20929 -0.00003 -0.00004 0.00013 0.00007 2.20936 A15 1.96539 0.00014 0.00007 -0.00005 0.00002 1.96541 A16 1.89971 -0.00008 -0.00014 0.00016 0.00003 1.89973 A17 1.85867 -0.00005 0.00002 0.00009 0.00012 1.85878 A18 1.92955 -0.00001 -0.00011 0.00007 -0.00004 1.92952 A19 1.91263 -0.00002 0.00004 -0.00005 -0.00001 1.91261 A20 1.89547 0.00001 0.00011 -0.00023 -0.00012 1.89535 A21 1.91713 -0.00012 -0.00004 0.00007 0.00002 1.91715 A22 1.92559 0.00033 -0.00001 0.00006 0.00004 1.92563 A23 1.87280 -0.00011 0.00015 -0.00002 0.00014 1.87294 A24 1.90749 0.00007 -0.00010 0.00012 0.00001 1.90750 A25 1.91394 0.00004 0.00005 -0.00022 -0.00017 1.91377 A26 1.92670 -0.00022 -0.00003 -0.00002 -0.00004 1.92666 A27 1.94548 -0.00009 0.00014 -0.00012 -0.00001 1.94547 A28 1.92527 0.00077 -0.00021 0.00013 -0.00009 1.92518 A29 1.88566 -0.00026 -0.00007 0.00017 0.00011 1.88576 A30 1.91128 -0.00041 -0.00014 0.00028 0.00010 1.91138 A31 1.90377 0.00014 0.00017 -0.00017 -0.00000 1.90376 A32 1.89133 -0.00015 0.00018 -0.00029 -0.00011 1.89122 A33 1.92324 0.00008 -0.00006 0.00011 0.00004 1.92328 A34 1.92656 -0.00003 0.00008 -0.00010 -0.00001 1.92655 A35 1.93061 0.00000 0.00003 -0.00005 -0.00004 1.93058 A36 1.89688 -0.00002 -0.00003 0.00004 0.00002 1.89690 A37 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0.98834 0.00001 -0.00024 0.00022 -0.00003 0.98831 D63 2.38314 -0.00007 -0.00037 0.00022 -0.00014 2.38300 D64 -0.78462 -0.00020 -0.00014 0.00002 -0.00013 -0.78475 D65 -1.75271 0.00005 -0.00050 0.00034 -0.00015 -1.75286 D66 1.36272 -0.00008 -0.00027 0.00013 -0.00014 1.36258 D67 0.32215 -0.00011 -0.00028 0.00012 -0.00016 0.32199 D68 -2.84561 -0.00024 -0.00006 -0.00009 -0.00015 -2.84576 D69 -0.01381 0.00005 0.00014 0.00009 0.00023 -0.01358 D70 3.14107 0.00007 0.00002 0.00015 0.00018 3.14125 D71 3.10394 -0.00000 0.00005 -0.00017 -0.00011 3.10383 D72 -0.02436 0.00002 -0.00006 -0.00011 -0.00017 -0.02453 D73 2.86437 0.00002 0.00003 -0.00028 -0.00025 2.86412 D74 -0.27729 -0.00000 0.00003 -0.00028 -0.00025 -0.27754 D75 -0.29120 -0.00001 0.00015 -0.00034 -0.00019 -0.29139 D76 2.85033 -0.00002 0.00015 -0.00035 -0.00020 2.85013 D77 3.13163 -0.00002 0.00001 -0.00002 -0.00002 3.13161 D78 -0.02908 -0.00001 -0.00008 0.00012 0.00004 -0.02904 D79 -0.00990 -0.00000 0.00001 -0.00002 -0.00001 -0.00991 D80 3.11257 0.00001 -0.00008 0.00013 0.00005 3.11262 D81 -3.13479 0.00002 0.00001 -0.00000 0.00000 -3.13478 D82 -0.00195 0.00001 0.00007 -0.00011 -0.00005 -0.00200 D83 0.00674 0.00000 0.00000 -0.00001 -0.00000 0.00674 D84 3.13958 -0.00001 0.00006 -0.00011 -0.00006 3.13953 D85 0.00633 0.00000 -0.00002 0.00007 0.00005 0.00638 D86 3.13824 0.00000 -0.00004 0.00008 0.00004 3.13827 D87 -3.11638 -0.00001 0.00006 -0.00007 -0.00001 -3.11639 D88 0.01552 -0.00000 0.00004 -0.00006 -0.00002 0.01550 D89 3.13832 0.00000 0.00001 -0.00010 -0.00009 3.13823 D90 0.00050 -0.00000 0.00003 -0.00011 -0.00008 0.00042 D91 0.00639 -0.00000 0.00003 -0.00011 -0.00008 0.00631 D92 -3.13144 -0.00001 0.00005 -0.00011 -0.00006 -3.13150 D93 -3.14143 -0.00000 0.00000 0.00008 0.00008 -3.14135 D94 0.00382 0.00000 -0.00005 0.00011 0.00007 0.00388 D95 -0.00361 0.00000 -0.00002 0.00008 0.00006 -0.00355 D96 -3.14155 0.00001 -0.00007 0.00011 0.00005 -3.14150 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00010 D98 -3.13288 0.00001 -0.00004 0.00008 0.00004 -3.13284 D99 3.13785 -0.00000 0.00004 -0.00006 -0.00001 3.13784 D100 0.00505 0.00000 -0.00000 0.00005 0.00004 0.00509 D101 -3.12574 -0.00001 0.00007 -0.00009 -0.00003 -3.12577 D102 0.01579 -0.00001 -0.00006 0.00011 0.00005 0.01584 D103 0.00030 0.00000 -0.00014 0.00021 0.00006 0.00036 D104 -3.14135 0.00001 -0.00028 0.00040 0.00014 -3.14122 D105 -0.01356 0.00003 -0.00022 0.00034 0.00011 -0.01345 D106 3.12592 0.00000 0.00001 -0.00001 -0.00001 3.12591 D107 -3.13922 0.00001 -0.00002 0.00004 0.00002 -3.13920 D108 0.00026 -0.00001 0.00020 -0.00031 -0.00010 0.00016 D109 3.14069 0.00000 0.00005 -0.00003 0.00002 3.14071 D110 -0.00054 0.00000 0.00001 -0.00002 -0.00001 -0.00055 D111 -0.00084 -0.00000 0.00015 -0.00022 -0.00006 -0.00090 D112 3.14111 -0.00000 0.00012 -0.00022 -0.00008 3.14103 D113 -3.14103 -0.00000 0.00004 -0.00007 -0.00003 -3.14106 D114 0.00071 -0.00000 -0.00002 -0.00002 -0.00003 0.00068 D115 0.00020 -0.00000 0.00007 -0.00008 -0.00001 0.00019 D116 -3.14124 -0.00000 0.00001 -0.00003 -0.00001 -3.14125 D117 0.00035 -0.00000 -0.00002 -0.00001 -0.00003 0.00032 D118 -3.14050 -0.00000 -0.00001 -0.00001 -0.00002 -3.14051 D119 -3.14139 -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 -0.00060 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 3.14034 Item Value Threshold Converged? Maximum Force 0.000771 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.004055 0.000006 NO RMS Displacement 0.000619 0.000004 NO Predicted change in Energy=-7.081642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979064 7.943057 6.681137 2 9 0 -1.992909 10.824833 2.809143 3 9 0 2.381868 9.367627 -0.036659 4 8 0 1.068582 8.407462 4.472182 5 7 0 1.119154 11.178393 5.102822 6 7 0 2.122448 10.897070 5.958836 7 7 0 2.714657 12.582009 4.572741 8 7 0 -0.495881 7.382311 6.482684 9 7 0 3.786626 4.274173 11.976822 10 6 0 3.052720 11.763994 5.601601 11 6 0 1.489182 12.179621 4.285438 12 6 0 -0.109445 10.418638 5.121666 13 6 0 -0.062290 9.184293 4.181575 14 6 0 -1.364516 8.340269 4.371581 15 6 0 -1.384209 7.122075 3.441282 16 6 0 -1.486999 7.884196 5.798882 17 6 0 -2.193303 7.250524 8.036770 18 6 0 -0.869806 7.024658 7.759366 19 6 0 2.997374 4.742567 11.263375 20 6 0 0.123351 6.443826 8.672273 21 6 0 -0.114193 6.373260 10.052589 22 6 0 0.822028 5.813556 10.905409 23 6 0 2.026416 5.317294 10.386911 24 6 0 2.279182 5.389244 9.010742 25 6 0 1.333158 5.948178 8.166606 26 6 0 0.064500 9.646265 2.735443 27 6 0 1.179196 9.288418 1.976755 28 6 0 1.296660 9.728099 0.667540 29 6 0 0.337512 10.523972 0.061861 30 6 0 -0.779334 10.888007 0.806521 31 6 0 -0.894895 10.448339 2.114783 32 1 0 4.007746 11.810487 6.107833 33 1 0 0.842551 12.580953 3.517515 34 1 0 0.881497 7.962108 5.322556 35 1 0 -2.220116 8.980713 4.140007 36 1 0 -2.743270 7.032313 8.941029 37 1 0 -1.031593 6.774768 10.470339 38 1 0 0.631090 5.766010 11.972029 39 1 0 3.211239 5.004972 8.610358 40 1 0 1.523638 5.997278 7.100331 41 1 0 1.948396 8.666837 2.417869 42 1 0 0.463271 10.848715 -0.964835 43 1 0 -1.562501 11.508345 0.384872 44 1 0 -0.935354 11.077184 4.848117 45 1 0 -0.254023 10.088586 6.151817 46 1 0 -0.505024 6.498115 3.618229 47 1 0 -2.280544 6.522351 3.618342 48 1 0 -1.384131 7.437047 2.394881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926406 0.000000 3 F 8.711932 5.418552 0.000000 4 O 4.634500 4.240532 4.793358 0.000000 5 N 5.454711 3.882126 5.593530 2.842239 0.000000 6 N 5.939137 5.182851 6.192935 3.085274 1.348518 7 N 7.640921 5.325328 5.629348 4.488487 2.190149 8 N 2.553433 5.252328 7.397617 2.746015 4.350011 9 N 9.342353 12.663353 13.124036 8.988407 10.101264 10 C 7.221315 5.842792 6.163002 4.059396 2.080958 11 C 6.607047 4.017444 5.233041 3.800126 1.344431 12 C 4.098190 3.010016 5.824052 2.419588 1.444659 13 C 4.036836 2.881359 4.878629 1.402423 2.494181 14 C 2.845802 3.001525 5.875665 2.436104 3.841651 15 C 3.703274 3.805330 5.596598 2.954854 5.047897 16 C 1.734386 4.223959 7.156971 2.926591 4.257730 17 C 1.713115 6.335924 9.518118 4.968369 5.916805 18 C 2.540671 6.340931 8.765894 4.058950 5.316644 19 C 8.182778 11.548633 12.225416 7.954370 9.104943 20 C 3.979610 7.618929 9.460179 4.731817 6.012381 21 C 4.694512 8.707100 10.816167 6.056226 7.007899 22 C 6.068571 9.929063 11.610054 6.940860 7.908209 23 C 6.758863 10.193651 11.188491 6.741706 7.943374 24 C 6.292708 9.287422 9.884003 5.583342 7.080377 25 C 4.978094 7.971631 8.949077 4.445992 6.065288 26 C 5.266185 2.372211 3.623863 2.357769 3.010680 27 C 6.421241 3.621559 2.346599 2.648675 3.653479 28 C 7.591544 4.075604 1.342949 4.033783 4.669753 29 C 7.840638 3.615098 2.350794 4.946211 5.143007 30 C 6.929838 2.342487 3.607729 4.796350 4.706037 31 C 5.609972 1.352596 4.066180 3.684800 3.676649 32 H 8.006323 6.918145 6.809245 4.784831 3.123068 33 H 6.791416 3.409631 5.032604 4.287249 2.134686 34 H 4.092681 4.772279 5.740016 0.977996 3.232530 35 H 2.847819 2.285520 6.226756 3.354772 4.111878 36 H 2.447890 7.248882 10.598095 6.032566 6.843986 37 H 4.417646 8.719007 11.347758 6.561578 7.268278 38 H 6.765079 10.790530 12.658809 7.963439 8.758887 39 H 7.118573 9.726666 9.720675 5.769958 7.402078 40 H 4.923018 7.354297 7.939297 3.594889 5.567549 41 H 6.555850 4.510424 2.589152 2.249789 3.768890 42 H 8.874311 4.502921 2.595409 5.990599 6.111901 43 H 7.372983 2.555294 4.507595 5.765776 5.436836 44 H 4.166469 2.310740 6.147160 3.359241 2.072709 45 H 3.508465 3.839174 6.764979 2.719676 2.042960 46 H 4.194059 4.646387 5.470507 2.617457 5.171748 47 H 3.447760 4.387356 6.572116 3.936920 5.953181 48 H 4.601287 3.466888 4.880807 3.357483 5.253290 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.414022 6.402522 0.000000 9 N 9.102110 11.179879 7.627971 0.000000 10 C 1.320826 1.357199 5.706840 9.863036 0.000000 11 C 2.201414 1.321456 5.637601 11.266399 2.085589 12 C 2.431275 3.599590 3.349773 9.996349 3.469814 13 C 3.296261 4.405555 2.954698 9.984454 4.286563 14 C 4.606032 5.888334 2.475675 10.045252 5.722484 15 C 5.734571 6.920389 3.179147 10.378031 6.775008 16 C 4.704371 6.420808 1.304527 8.888776 5.975015 17 C 6.020035 8.031956 2.305167 7.755142 7.336363 18 C 5.214505 7.340784 1.377553 6.858167 6.519468 19 C 8.171997 10.310256 6.482753 1.162462 9.019933 20 C 5.584847 7.822936 2.461402 5.389529 6.805470 21 C 6.498172 8.750983 3.729355 4.829620 7.674676 22 C 7.211227 9.460269 4.874256 3.508057 8.277323 23 C 7.123971 9.330291 5.086183 2.591189 8.093975 24 C 6.298796 8.462940 4.250219 3.509046 7.270353 25 C 5.476199 7.670210 2.870142 4.831102 6.584821 26 C 4.023670 4.360915 4.413766 11.318864 4.650709 27 C 4.397096 4.465930 5.171318 11.486631 4.772639 28 C 5.481444 5.040448 6.521643 12.800200 5.619037 29 C 6.172480 5.498579 7.196634 13.889660 6.292752 30 C 5.913270 5.409438 6.677505 13.761047 6.200386 31 C 4.907388 4.860346 5.351476 12.541801 5.428859 32 H 2.100209 2.150310 6.327077 9.554578 1.081899 33 H 3.230116 2.149019 6.132659 12.215975 3.145741 34 H 3.249432 5.026548 1.891885 8.143703 4.387073 35 H 5.083151 6.124425 3.319038 10.938379 6.138869 36 H 6.892390 8.925808 3.349137 7.711221 8.193540 37 H 6.877136 9.085158 4.069089 5.633622 8.079517 38 H 8.044278 10.273683 5.832272 3.490416 9.078682 39 H 6.552316 8.600026 4.890958 3.492594 7.400144 40 H 5.066512 7.153036 2.525522 5.645385 6.151366 41 H 4.188398 4.534225 4.913982 10.679334 4.576905 42 H 7.119861 6.223969 8.270518 14.891467 7.117659 43 H 6.709812 6.081536 7.439431 14.673776 6.969927 44 H 3.258265 3.957639 4.064115 10.926870 4.116331 45 H 2.517638 4.186132 2.737132 9.168693 3.747570 46 H 5.633192 6.949187 2.997830 9.655581 6.657386 47 H 6.633432 7.910902 3.482673 10.570196 7.736398 48 H 6.080265 6.929197 4.183553 11.338170 6.977906 11 12 13 14 15 11 C 0.000000 12 C 2.521101 0.000000 13 C 3.374884 1.552289 0.000000 14 C 4.784521 2.541151 1.563417 0.000000 15 C 5.877734 3.913572 2.558955 1.532920 0.000000 16 C 5.440481 2.963051 2.517087 1.503393 2.479854 17 C 7.206191 4.783016 4.810739 3.912549 4.667938 18 C 6.648807 4.365170 4.256371 3.667786 4.349708 19 C 10.309026 8.921362 8.901818 8.914391 9.276070 20 C 7.349092 5.334804 5.264123 4.930131 5.485984 21 C 8.339345 6.378017 6.509486 6.140544 6.773703 22 C 9.208468 7.451584 7.573231 7.338675 7.892585 23 C 9.198267 7.635994 7.604115 7.537969 7.945524 24 C 8.310343 6.791557 6.573107 6.595975 6.887817 25 C 7.342935 5.598015 5.319792 5.234669 5.575913 26 C 3.293948 2.514135 1.523414 2.534692 2.994746 27 C 3.712838 3.581684 2.532462 3.620035 3.661820 28 C 4.374496 4.721569 3.806693 4.767374 4.655326 29 C 4.680398 5.080599 4.350474 5.122416 5.094871 30 C 4.349402 4.391985 3.848088 4.420754 4.635740 31 C 3.659632 3.107918 2.561771 3.123722 3.614285 32 H 3.130582 4.456572 5.212730 6.627080 7.626590 33 H 1.081159 2.855732 3.577291 4.856334 5.896069 34 H 4.385465 2.656475 1.919976 2.468184 3.062397 35 H 4.900312 2.736095 2.167806 1.093547 2.154412 36 H 8.129143 5.743846 5.871207 4.948895 5.665892 37 H 8.591841 6.537311 6.803962 6.305273 7.046460 38 H 10.047607 8.314013 8.535608 8.268982 8.869836 39 H 8.552543 7.246081 6.913526 7.073116 7.233230 40 H 6.793097 5.111800 4.603408 4.612712 4.807222 41 H 4.004790 3.822831 2.724203 3.859926 3.813125 42 H 5.512638 6.128496 5.434340 6.173366 6.059281 43 H 4.997779 5.073071 4.697531 5.096053 5.349093 44 H 2.722196 1.091163 2.188504 2.811044 4.221794 45 H 3.300691 1.091352 2.176318 2.731126 4.174268 46 H 6.058179 4.217500 2.780095 2.167902 1.092521 47 H 6.830854 4.706879 3.510530 2.170554 1.092903 48 H 5.858510 4.236751 2.827085 2.173370 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.430751 0.000000 18 C 2.227832 1.370990 0.000000 19 C 7.735640 6.606357 5.695708 0.000000 20 C 3.595034 2.534070 1.468715 4.227068 0.000000 21 C 4.718215 3.025858 2.500828 3.715779 1.402384 22 C 5.974594 4.402975 3.771823 2.450976 2.423280 23 C 6.323218 5.202554 4.266987 1.428727 2.798341 24 C 5.543009 4.941266 3.762531 2.451193 2.423698 25 C 4.160237 3.761501 2.485498 3.716597 1.401784 26 C 3.859623 6.240298 5.743305 10.265166 6.745741 27 C 4.867144 7.228455 6.539237 10.498183 7.350951 28 C 6.122043 8.521959 7.892792 11.832991 8.731486 29 C 6.573481 8.984412 8.541334 12.883067 9.530616 30 C 5.869185 8.216270 7.954603 12.703376 9.079407 31 C 4.527471 6.854328 6.601783 11.463085 7.750717 32 H 6.760431 7.935180 7.030095 8.806586 7.103938 33 H 5.717601 7.619289 7.197075 11.228620 8.046932 34 H 2.417174 4.162656 3.143870 7.080657 3.755072 35 H 2.119357 4.263689 4.330041 9.794205 5.698163 36 H 3.489558 1.080631 2.215007 6.602365 2.938718 37 H 4.822938 2.738279 2.727268 4.581628 2.162512 38 H 6.861542 5.066285 4.645795 2.673747 3.406703 39 H 6.186095 5.880526 4.632304 2.674527 3.407225 40 H 3.783935 4.032765 2.686710 4.590984 2.152024 41 H 4.883207 7.122617 6.258643 9.733614 6.884049 42 H 7.638049 10.051530 9.618326 13.900930 10.601530 43 H 6.515493 8.779436 8.658316 13.598163 9.857609 44 H 3.376897 5.137439 4.990254 9.836120 6.100248 45 H 2.550319 3.920262 3.514407 8.079575 4.447402 46 H 2.764189 4.789563 4.190385 8.590518 5.093246 47 H 2.690556 4.478879 4.403474 9.458889 5.597061 48 H 3.434784 5.702672 5.404840 10.252219 6.531817 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410196 1.402022 0.000000 24 C 2.789620 2.427571 1.401038 0.000000 25 C 2.415047 2.789339 2.410056 1.385616 0.000000 26 C 8.017800 9.056039 9.007444 7.899773 6.692001 27 C 8.682747 9.587653 9.339075 8.117296 7.035280 28 C 10.066012 10.971002 10.698313 9.455159 8.397924 29 C 10.828069 11.832383 11.686254 10.498474 9.360347 30 C 10.310923 11.414988 11.431926 10.339253 9.112376 31 C 8.956814 10.084847 10.163157 9.122688 7.863856 32 H 7.881302 8.314368 8.024819 7.255837 6.764513 33 H 9.064106 10.018935 10.067317 9.162976 8.114706 34 H 5.088128 5.982312 5.826969 4.709126 3.514048 35 H 6.796496 8.065742 8.395087 7.540980 6.167295 36 H 2.929499 4.249178 5.270842 5.284843 4.288630 37 H 1.085055 2.132868 3.388600 3.874445 3.403304 38 H 2.146730 1.084618 2.158907 3.409895 3.873929 39 H 3.874369 3.410189 2.158121 1.084759 2.147962 40 H 3.397010 3.873580 3.393637 2.142480 1.084268 41 H 8.234302 9.024868 8.644718 7.370075 6.388866 42 H 11.905746 12.899001 12.724078 11.515879 10.399768 43 H 11.042257 12.198290 12.298382 11.252002 9.992782 44 H 7.063125 8.214923 8.522127 7.746828 6.516534 45 H 5.388805 6.483086 6.775075 6.055938 4.870472 46 H 6.447428 7.438593 7.322402 6.169326 4.936504 47 H 6.790791 7.951710 8.112681 7.152133 5.837399 48 H 7.834850 8.940466 8.944144 7.834728 6.550817 26 27 28 29 30 26 C 0.000000 27 C 1.395067 0.000000 28 C 2.408555 1.386059 0.000000 29 C 2.827180 2.429371 1.385722 0.000000 30 C 2.444324 2.786391 2.382111 1.390822 0.000000 31 C 1.396059 2.380404 2.723265 2.395629 1.384996 32 H 5.621926 5.606009 6.425194 7.188846 7.202153 33 H 3.135186 3.650762 4.057998 4.053119 3.584140 34 H 3.193278 3.611386 4.996025 5.876562 5.631502 35 H 2.763192 4.040998 4.998432 5.055134 4.101920 36 H 7.295589 8.305232 9.593692 10.026092 9.213775 37 H 8.323192 9.129457 10.499418 11.147528 10.505795 38 H 10.034536 10.611941 11.997192 12.828736 12.364979 39 H 8.121465 8.153637 9.437262 10.573290 10.556261 40 H 5.873366 6.099285 7.439848 8.452095 8.296683 41 H 2.146904 1.082872 2.148183 3.405094 3.869179 42 H 3.911133 3.405881 2.148247 1.084149 2.164096 43 H 3.411694 3.870281 3.379938 2.164111 1.084416 44 H 2.740552 3.989452 4.927387 4.983419 4.049027 45 H 3.459583 4.486149 5.710680 6.134088 5.430213 46 H 3.318813 3.649223 4.731324 5.437384 5.220355 47 H 4.004695 4.723954 5.637414 5.959508 5.405453 48 H 2.663674 3.189522 3.926737 4.235108 3.846790 31 32 33 34 35 31 C 0.000000 32 H 6.468058 0.000000 33 H 3.087785 4.161949 0.000000 34 H 4.430205 5.019971 4.959175 0.000000 35 H 2.830489 7.118021 4.767511 3.472172 0.000000 36 H 7.853875 8.742664 8.547516 5.205459 5.207665 37 H 9.128478 8.353733 9.250187 5.618661 6.808222 38 H 11.018989 9.073384 10.861260 7.007213 8.933323 39 H 9.417169 7.294662 9.430971 4.998199 8.080233 40 H 7.107526 6.399160 7.526302 2.726424 5.628507 41 H 3.368963 5.266810 4.213362 3.173661 4.521147 42 H 3.389538 7.969375 4.820370 6.930996 6.062129 43 H 2.135861 7.991947 4.092458 6.552072 4.574103 44 H 2.805030 5.153528 2.681934 3.637270 2.558754 45 H 4.103387 4.596689 3.788656 2.549311 3.023291 46 H 4.244598 7.401656 6.231133 2.640160 3.062202 47 H 4.426522 8.585135 6.816931 3.869852 2.513828 48 H 3.063606 7.873076 5.716484 3.738990 2.475325 36 37 38 39 40 36 H 0.000000 37 H 2.309753 0.000000 38 H 4.709224 2.457068 0.000000 39 H 6.298860 4.959165 4.305482 0.000000 40 H 4.760879 4.300075 4.958182 2.472418 0.000000 41 H 8.199697 8.792185 10.071349 7.304174 5.406701 42 H 11.089318 12.230897 13.900522 11.549242 9.471416 43 H 9.728150 11.153710 13.116724 11.521331 9.219192 44 H 6.031706 7.080213 9.022884 8.259567 6.076558 45 H 4.828754 5.498694 7.303626 6.625375 4.560544 46 H 5.798906 6.877878 8.462429 6.400112 4.060953 47 H 5.367046 6.969466 8.878838 7.575114 5.183797 48 H 6.697994 8.110235 9.928507 8.103368 5.715707 41 42 43 44 45 41 H 0.000000 42 H 4.290556 0.000000 43 H 4.953144 2.522018 0.000000 44 H 4.475700 5.983206 4.527666 0.000000 45 H 4.562279 7.192986 6.081569 1.772335 0.000000 46 H 3.487619 6.392948 6.056010 4.760848 4.401540 47 H 4.891205 6.873969 5.985904 4.905954 4.821133 48 H 3.552274 5.132257 4.543943 4.412523 4.735227 46 47 48 46 H 0.000000 47 H 1.775686 0.000000 48 H 1.775107 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): 0.2302322 0.0728418 0.0657512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7180942554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000315 0.000138 -0.000217 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 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2859 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3134 1506. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75139012 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 -0.000034419 -0.000007761 -0.000000689 2 9 -0.000044722 0.000071288 -0.000028539 3 9 0.000060329 -0.000023524 -0.000036739 4 8 0.000045746 0.000045277 0.000074284 5 7 -0.000008265 0.000042304 0.000017063 6 7 0.000018415 0.000033379 -0.000000159 7 7 0.000075213 0.000052572 0.000047147 8 7 -0.000239850 -0.000210409 0.000143809 9 7 0.000033514 0.000010289 0.000008053 10 6 0.000035641 -0.000009730 -0.000024839 11 6 -0.000047907 -0.000006014 -0.000032872 12 6 -0.000029835 0.000019252 0.000028123 13 6 0.000002520 0.000050859 -0.000093828 14 6 -0.000036468 -0.000071375 0.000114127 15 6 -0.000041134 -0.000010550 -0.000004512 16 6 0.000011275 -0.000057659 0.000014570 17 6 -0.000031841 0.000014820 0.000026485 18 6 -0.000017019 -0.000001593 -0.000046509 19 6 -0.000041975 -0.000046782 -0.000002512 20 6 -0.000007708 -0.000000857 0.000002478 21 6 0.000000158 -0.000005006 -0.000004957 22 6 0.000014138 -0.000007816 0.000012263 23 6 0.000009415 0.000022039 -0.000008758 24 6 0.000008251 -0.000005331 0.000007871 25 6 -0.000005292 -0.000008625 -0.000012949 26 6 -0.000012851 0.000046988 -0.000038743 27 6 -0.000000562 -0.000004389 0.000005932 28 6 -0.000060424 0.000024255 0.000037402 29 6 -0.000000918 0.000004041 -0.000006318 30 6 -0.000003929 0.000006216 0.000009868 31 6 0.000052930 -0.000114209 -0.000007158 32 1 0.000002526 0.000000425 -0.000002361 33 1 0.000014417 0.000033032 0.000013386 34 1 0.000296565 0.000085980 -0.000155155 35 1 0.000006514 -0.000051287 0.000007250 36 1 -0.000003046 0.000012081 -0.000000230 37 1 0.000004422 -0.000011087 0.000006182 38 1 -0.000000335 -0.000001404 -0.000002004 39 1 -0.000004235 -0.000000584 -0.000001009 40 1 -0.000011784 -0.000001082 0.000018148 41 1 -0.000000542 0.000006978 -0.000015475 42 1 0.000001758 0.000001504 0.000000307 43 1 0.000000479 0.000001026 0.000006887 44 1 0.000017966 0.000048838 -0.000029570 45 1 0.000013750 0.000055115 -0.000040305 46 1 -0.000032139 -0.000024664 -0.000027484 47 1 -0.000008317 0.000004042 0.000009345 48 1 -0.000000422 -0.000010859 0.000012695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296565 RMS 0.000051225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785111 RMS 0.000117995 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.13D-07 DEPred=-7.08D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 3.88D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00329 0.00483 0.00674 0.00804 Eigenvalues --- 0.00857 0.01165 0.01279 0.01514 0.01572 Eigenvalues --- 0.01801 0.01802 0.02011 0.02074 0.02079 Eigenvalues --- 0.02125 0.02143 0.02150 0.02178 0.02183 Eigenvalues --- 0.02183 0.02199 0.02211 0.02213 0.02219 Eigenvalues --- 0.02237 0.02245 0.02252 0.02261 0.02267 Eigenvalues --- 0.02269 0.02359 0.02476 0.02504 0.02831 Eigenvalues --- 0.03009 0.04170 0.04530 0.05020 0.05400 Eigenvalues --- 0.05566 0.05621 0.05762 0.05914 0.06246 Eigenvalues --- 0.06963 0.07425 0.08582 0.09588 0.12726 Eigenvalues --- 0.15424 0.15707 0.15886 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16014 0.16035 0.16261 0.17217 Eigenvalues --- 0.18678 0.19218 0.20867 0.21838 0.22032 Eigenvalues --- 0.22354 0.22887 0.23159 0.23346 0.23601 Eigenvalues --- 0.23891 0.24126 0.24598 0.24945 0.24986 Eigenvalues --- 0.24999 0.25006 0.25161 0.25604 0.25863 Eigenvalues --- 0.27126 0.27690 0.29157 0.29624 0.30460 Eigenvalues --- 0.30715 0.32171 0.33477 0.34376 0.34455 Eigenvalues --- 0.34516 0.34583 0.34598 0.34768 0.35328 Eigenvalues --- 0.35418 0.35443 0.35455 0.35481 0.35493 Eigenvalues --- 0.35648 0.35811 0.35869 0.35924 0.36032 Eigenvalues --- 0.38628 0.38995 0.40966 0.41724 0.42442 Eigenvalues --- 0.42965 0.43113 0.45519 0.45974 0.46479 Eigenvalues --- 0.46755 0.46882 0.47025 0.47486 0.47726 Eigenvalues --- 0.47765 0.48112 0.49137 0.50860 0.52333 Eigenvalues --- 0.53023 0.54007 0.54526 0.56776 0.59585 Eigenvalues --- 0.63372 0.64002 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=-2.70269767D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27337 1.86919 0.85390 -0.75701 -0.70408 RFO-DIIS coefs: -0.42216 0.22556 0.01422 -0.14168 -0.21130 Iteration 1 RMS(Cart)= 0.02294068 RMS(Int)= 0.00004715 Iteration 2 RMS(Cart)= 0.00012695 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27752 0.00007 -0.00112 0.00075 -0.00036 3.27715 R2 3.23732 -0.00004 0.00034 -0.00043 -0.00010 3.23722 R3 2.55604 0.00004 0.00035 -0.00026 0.00009 2.55613 R4 2.53781 0.00007 -0.00061 0.00087 0.00026 2.53807 R5 2.65020 0.00019 -0.00118 0.00180 0.00062 2.65081 R6 1.84815 -0.00023 0.00086 -0.00102 -0.00015 1.84799 R7 2.54833 0.00003 -0.00025 0.00036 0.00010 2.54843 R8 2.54061 0.00007 0.00025 -0.00034 -0.00009 2.54051 R9 2.73001 0.00015 -0.00088 0.00101 0.00014 2.73015 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 2.49719 0.00009 -0.00046 0.00081 0.00035 2.49754 R13 2.46520 0.00000 0.00047 -0.00045 0.00002 2.46522 R14 2.60320 0.00003 -0.00007 -0.00017 -0.00024 2.60296 R15 2.19674 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 0.00025 -0.00000 2.93340 R19 2.06200 0.00002 0.00019 0.00000 0.00019 2.06219 R20 2.06236 -0.00006 0.00015 0.00004 0.00019 2.06255 R21 2.95443 0.00064 -0.00008 0.00094 0.00086 2.95529 R22 2.87884 0.00007 -0.00017 0.00071 0.00054 2.87938 R23 2.89680 0.00004 -0.00006 0.00032 0.00026 2.89705 R24 2.84100 0.00027 0.00066 -0.00082 -0.00016 2.84084 R25 2.06651 -0.00004 0.00017 -0.00009 0.00009 2.06659 R26 2.06457 -0.00002 0.00000 -0.00000 0.00000 2.06457 R27 2.06529 0.00001 0.00002 0.00011 0.00013 2.06542 R28 2.06505 -0.00002 0.00011 -0.00029 -0.00018 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 2.77547 0.00004 -0.00010 0.00008 -0.00002 2.77545 R32 2.69990 0.00001 0.00025 0.00004 0.00028 2.70019 R33 2.65012 0.00002 -0.00017 -0.00003 -0.00020 2.64992 R34 2.64899 -0.00000 -0.00021 -0.00021 -0.00042 2.64857 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 2.64944 -0.00000 -0.00008 -0.00022 -0.00030 2.64914 R38 2.04963 -0.00000 0.00007 -0.00010 -0.00003 2.04960 R39 2.64758 -0.00001 -0.00017 -0.00002 -0.00019 2.64738 R40 2.61844 0.00001 -0.00007 0.00023 0.00017 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 2.63628 R44 2.63817 0.00000 0.00016 -0.00005 0.00011 2.63827 R45 2.61927 -0.00000 0.00019 -0.00024 -0.00005 2.61922 R46 2.04633 -0.00001 0.00002 -0.00013 -0.00011 2.04623 R47 2.61863 -0.00002 -0.00007 -0.00017 -0.00024 2.61840 R48 2.62827 -0.00001 0.00018 -0.00008 0.00009 2.62837 R49 2.04874 0.00000 -0.00005 -0.00000 -0.00005 2.04869 R50 2.61726 -0.00000 -0.00022 0.00015 -0.00007 2.61720 R51 2.04925 -0.00000 0.00006 -0.00005 0.00001 2.04926 A1 1.56502 0.00009 0.00062 -0.00067 -0.00005 1.56497 A2 1.85268 0.00043 -0.00262 0.00651 0.00388 1.85656 A3 1.91402 -0.00006 -0.00019 -0.00019 -0.00038 1.91364 A4 2.11149 0.00001 0.00139 -0.00021 0.00117 2.11267 A5 2.25706 0.00005 -0.00105 0.00033 -0.00072 2.25634 A6 1.78789 0.00005 0.00026 0.00036 0.00062 1.78852 A7 1.78471 -0.00000 0.00037 0.00000 0.00037 1.78508 A8 1.96000 0.00008 0.00069 -0.00077 -0.00008 1.95992 A9 2.00997 -0.00000 -0.00038 -0.00022 -0.00060 2.00937 A10 2.12160 0.00000 0.00011 0.00023 0.00034 2.12194 A11 2.15159 -0.00000 0.00027 -0.00001 0.00026 2.15185 A12 1.92818 0.00001 -0.00006 0.00005 -0.00001 1.92817 A13 2.14559 0.00002 0.00006 0.00018 0.00025 2.14584 A14 2.20936 -0.00003 0.00002 -0.00025 -0.00023 2.20912 A15 1.96541 0.00013 0.00016 0.00051 0.00067 1.96608 A16 1.89973 -0.00008 -0.00032 -0.00125 -0.00157 1.89817 A17 1.85878 -0.00005 0.00062 -0.00004 0.00058 1.85937 A18 1.92952 -0.00001 -0.00080 0.00046 -0.00034 1.92918 A19 1.91261 -0.00002 0.00016 0.00019 0.00035 1.91296 A20 1.89535 0.00002 0.00024 0.00009 0.00033 1.89568 A21 1.91715 -0.00010 0.00064 -0.00089 -0.00025 1.91689 A22 1.92563 0.00033 0.00073 0.00153 0.00226 1.92789 A23 1.87294 -0.00013 -0.00049 0.00023 -0.00026 1.87268 A24 1.90750 0.00005 0.00048 -0.00078 -0.00031 1.90719 A25 1.91377 0.00006 -0.00037 -0.00034 -0.00071 1.91306 A26 1.92666 -0.00021 -0.00100 0.00026 -0.00074 1.92592 A27 1.94547 -0.00010 -0.00082 0.00246 0.00163 1.94709 A28 1.92518 0.00079 0.00116 0.00231 0.00347 1.92865 A29 1.88576 -0.00027 -0.00073 -0.00150 -0.00223 1.88354 A30 1.91138 -0.00042 -0.00015 -0.00133 -0.00149 1.90989 A31 1.90376 0.00014 0.00003 -0.00055 -0.00052 1.90324 A32 1.89122 -0.00015 0.00054 -0.00152 -0.00098 1.89024 A33 1.92328 0.00007 -0.00107 0.00151 0.00044 1.92372 A34 1.92655 -0.00003 0.00070 -0.00089 -0.00018 1.92637 A35 1.93058 0.00000 0.00011 0.00012 0.00022 1.93080 A36 1.89690 -0.00002 0.00022 -0.00056 -0.00035 1.89656 A37 1.89615 -0.00003 -0.00031 0.00019 -0.00012 1.89603 A38 1.88952 0.00000 0.00037 -0.00039 -0.00002 1.88950 A39 1.98234 -0.00013 -0.00069 0.00088 0.00018 1.98251 A40 2.14448 -0.00039 0.00203 -0.00229 -0.00027 2.14421 A41 2.15611 0.00052 -0.00134 0.00133 -0.00003 2.15608 A42 1.92759 -0.00004 -0.00030 0.00032 0.00001 1.92760 A43 2.10641 0.00001 0.00006 -0.00037 -0.00031 2.10610 A44 2.24894 0.00003 0.00024 0.00001 0.00025 2.24919 A45 1.98973 0.00001 -0.00032 0.00030 -0.00003 1.98970 A46 2.08884 -0.00001 0.00025 -0.00042 -0.00017 2.08866 A47 2.20454 -0.00000 0.00008 0.00011 0.00019 2.20474 A48 2.11431 0.00006 -0.00034 0.00068 0.00033 2.11464 A49 2.09349 -0.00004 0.00037 -0.00048 -0.00011 2.09338 A50 2.07539 -0.00002 -0.00003 -0.00020 -0.00022 2.07517 A51 2.10837 0.00000 0.00004 0.00009 0.00013 2.10849 A52 2.09849 0.00001 -0.00017 0.00004 -0.00013 2.09836 A53 2.07618 -0.00001 0.00012 -0.00011 0.00001 2.07618 A54 2.08996 0.00000 0.00019 -0.00002 0.00017 2.09013 A55 2.09949 -0.00000 0.00022 -0.00009 0.00013 2.09961 A56 2.09370 -0.00000 -0.00041 0.00012 -0.00029 2.09340 A57 2.09360 0.00001 0.00018 0.00003 0.00021 2.09382 A58 2.09511 -0.00000 0.00022 -0.00005 0.00017 2.09529 A59 2.09447 -0.00001 -0.00040 0.00001 -0.00039 2.09408 A60 2.08971 0.00000 0.00036 -0.00010 0.00026 2.08997 A61 2.09367 -0.00000 -0.00041 0.00013 -0.00028 2.09339 A62 2.09980 -0.00000 0.00005 -0.00003 0.00002 2.09982 A63 2.10844 0.00002 -0.00016 0.00021 0.00006 2.10849 A64 2.08329 -0.00002 0.00026 -0.00047 -0.00021 2.08308 A65 2.09143 -0.00000 -0.00010 0.00025 0.00015 2.09158 A66 2.10014 -0.00007 -0.00036 0.00022 -0.00014 2.10000 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 2.09448 A70 2.08665 0.00000 -0.00058 0.00066 0.00008 2.08673 A71 2.10210 -0.00003 0.00071 -0.00084 -0.00013 2.10197 A72 2.06989 -0.00001 0.00026 -0.00035 -0.00009 2.06980 A73 2.07635 0.00001 -0.00012 0.00003 -0.00010 2.07625 A74 2.13694 -0.00000 -0.00014 0.00032 0.00019 2.13713 A75 2.06250 -0.00001 0.00018 -0.00042 -0.00024 2.06226 A76 2.10095 0.00001 -0.00026 0.00046 0.00020 2.10115 A77 2.11974 0.00001 0.00008 -0.00004 0.00004 2.11978 A78 2.08249 0.00002 -0.00005 0.00023 0.00018 2.08267 A79 2.11939 -0.00000 0.00014 -0.00021 -0.00007 2.11932 A80 2.08131 -0.00002 -0.00009 -0.00003 -0.00011 2.08119 A81 2.08239 0.00009 -0.00006 0.00039 0.00033 2.08272 A82 2.05362 -0.00010 0.00025 -0.00054 -0.00029 2.05333 A83 2.14718 0.00000 -0.00019 0.00015 -0.00004 2.14714 A84 3.14111 0.00002 -0.00576 0.00711 0.00135 3.14246 A85 3.14264 -0.00005 -0.00227 0.00102 -0.00125 3.14139 D1 0.00098 0.00003 0.00145 -0.00020 0.00125 0.00223 D2 3.11879 -0.00008 0.00050 -0.00408 -0.00358 3.11520 D3 0.00707 -0.00004 -0.00051 -0.00150 -0.00202 0.00506 D4 -3.11261 0.00000 -0.00024 0.00029 0.00005 -3.11256 D5 1.27344 0.00003 0.00157 0.00194 0.00351 1.27694 D6 -0.83055 -0.00018 0.00010 0.00251 0.00261 -0.82794 D7 -2.93034 -0.00004 0.00119 0.00117 0.00236 -2.92798 D8 0.00278 -0.00001 -0.00056 -0.00021 -0.00077 0.00200 D9 3.11015 -0.00000 0.00330 -0.00212 0.00119 3.11134 D10 -0.00352 -0.00000 0.00039 0.00025 0.00063 -0.00289 D11 -3.13487 0.00002 -0.00201 0.00218 0.00016 -3.13471 D12 -3.10719 -0.00001 -0.00397 0.00238 -0.00159 -3.10878 D13 0.04465 0.00001 -0.00637 0.00430 -0.00206 0.04258 D14 -1.56834 0.00002 0.00191 0.00154 0.00345 -1.56489 D15 2.56885 -0.00000 0.00305 0.00150 0.00455 2.57340 D16 0.52845 0.00004 0.00260 0.00205 0.00465 0.53309 D17 1.53160 0.00003 0.00666 -0.00079 0.00586 1.53746 D18 -0.61440 0.00001 0.00780 -0.00084 0.00697 -0.60744 D19 -2.65480 0.00005 0.00735 -0.00029 0.00706 -2.64774 D20 -0.00124 0.00002 0.00057 0.00012 0.00070 -0.00054 D21 3.13303 0.00000 -0.00002 0.00034 0.00032 3.13335 D22 -0.00077 -0.00002 -0.00035 0.00002 -0.00034 -0.00111 D23 -3.13490 -0.00000 0.00025 -0.00021 0.00004 -3.13485 D24 0.00253 0.00001 -0.00003 -0.00016 -0.00019 0.00235 D25 3.13342 -0.00001 0.00248 -0.00217 0.00031 3.13373 D26 -0.00881 -0.00001 -0.00197 0.00186 -0.00011 -0.00892 D27 -3.12644 0.00011 -0.00106 0.00583 0.00476 -3.12167 D28 0.01460 -0.00002 0.00158 -0.00309 -0.00151 0.01309 D29 -3.13927 -0.00004 0.00214 -0.00433 -0.00219 -3.14146 D30 0.92546 -0.00017 0.00075 0.00421 0.00495 0.93042 D31 3.04038 0.00020 0.00235 0.00504 0.00739 3.04777 D32 -1.12873 0.00001 0.00118 0.00466 0.00584 -1.12289 D33 3.05471 -0.00019 -0.00014 0.00329 0.00315 3.05786 D34 -1.11356 0.00018 0.00146 0.00413 0.00559 -1.10797 D35 1.00052 -0.00001 0.00030 0.00374 0.00404 1.00456 D36 -1.13999 -0.00018 -0.00024 0.00381 0.00357 -1.13642 D37 0.97493 0.00019 0.00136 0.00464 0.00601 0.98093 D38 3.08900 0.00000 0.00020 0.00426 0.00446 3.09346 D39 -1.05393 0.00005 -0.00233 0.00138 -0.00095 -1.05489 D40 1.07337 -0.00000 -0.00230 0.00296 0.00067 1.07404 D41 3.13773 0.00010 -0.00141 0.00154 0.00014 3.13787 D42 3.11949 -0.00007 -0.00389 0.00202 -0.00187 3.11762 D43 -1.03639 -0.00012 -0.00385 0.00361 -0.00024 -1.03663 D44 1.02797 -0.00001 -0.00296 0.00218 -0.00078 1.02719 D45 1.01326 -0.00004 -0.00310 0.00278 -0.00033 1.01293 D46 3.14057 -0.00009 -0.00306 0.00436 0.00130 -3.14132 D47 -1.07826 0.00002 -0.00218 0.00294 0.00076 -1.07750 D48 -0.01348 0.00012 -0.00141 0.00692 0.00551 -0.00797 D49 -3.13872 0.00011 -0.00129 0.00771 0.00642 -3.13230 D50 2.06810 -0.00004 -0.00113 0.00580 0.00466 2.07276 D51 -1.05714 -0.00005 -0.00101 0.00659 0.00557 -1.05157 D52 -2.11261 -0.00007 -0.00141 0.00478 0.00336 -2.10925 D53 1.04534 -0.00008 -0.00129 0.00556 0.00427 1.04961 D54 1.00446 0.00032 -0.00095 0.00232 0.00136 1.00582 D55 3.09980 0.00032 -0.00092 0.00202 0.00110 3.10090 D56 -1.09254 0.00031 0.00007 0.00103 0.00109 -1.09144 D57 -1.13081 -0.00032 -0.00176 -0.00133 -0.00309 -1.13390 D58 0.96454 -0.00032 -0.00173 -0.00163 -0.00336 0.96118 D59 3.05538 -0.00033 -0.00074 -0.00262 -0.00336 3.05202 D60 3.08531 0.00002 -0.00234 0.00161 -0.00073 3.08458 D61 -1.10253 0.00002 -0.00231 0.00131 -0.00100 -1.10353 D62 0.98831 0.00000 -0.00132 0.00032 -0.00100 0.98731 D63 2.38300 -0.00007 -0.00233 -0.00769 -0.01002 2.37298 D64 -0.78475 -0.00020 -0.00336 -0.01197 -0.01533 -0.80008 D65 -1.75286 0.00005 -0.00270 -0.00397 -0.00667 -1.75953 D66 1.36258 -0.00008 -0.00374 -0.00825 -0.01198 1.35060 D67 0.32199 -0.00011 -0.00244 -0.00629 -0.00873 0.31326 D68 -2.84576 -0.00024 -0.00347 -0.01057 -0.01404 -2.85980 D69 -0.01358 0.00004 -0.00046 0.00287 0.00242 -0.01116 D70 3.14125 0.00007 -0.00106 0.00421 0.00315 -3.13878 D71 3.10383 -0.00000 -0.00076 0.00088 0.00012 3.10395 D72 -0.02453 0.00002 -0.00136 0.00222 0.00086 -0.02367 D73 2.86412 0.00002 -0.00059 0.00211 0.00151 2.86564 D74 -0.27754 0.00000 -0.00020 0.00082 0.00062 -0.27692 D75 -0.29139 -0.00001 0.00004 0.00070 0.00074 -0.29065 D76 2.85013 -0.00003 0.00043 -0.00059 -0.00015 2.84998 D77 3.13161 -0.00002 0.00059 -0.00138 -0.00078 3.13082 D78 -0.02904 -0.00001 0.00004 -0.00059 -0.00054 -0.02958 D79 -0.00991 0.00000 0.00020 -0.00010 0.00010 -0.00981 D80 3.11262 0.00001 -0.00035 0.00069 0.00034 3.11296 D81 -3.13478 0.00002 -0.00062 0.00143 0.00081 -3.13397 D82 -0.00200 0.00001 -0.00061 0.00132 0.00072 -0.00128 D83 0.00674 -0.00000 -0.00023 0.00017 -0.00006 0.00668 D84 3.13953 -0.00001 -0.00022 0.00006 -0.00015 3.13937 D85 0.00638 -0.00000 -0.00010 -0.00001 -0.00011 0.00627 D86 3.13827 0.00000 -0.00018 0.00027 0.00009 3.13837 D87 -3.11639 -0.00001 0.00044 -0.00079 -0.00035 -3.11674 D88 0.01550 -0.00000 0.00037 -0.00051 -0.00015 0.01535 D89 3.13823 0.00001 0.00009 0.00015 0.00024 3.13847 D90 0.00042 0.00000 0.00003 0.00005 0.00008 0.00051 D91 0.00631 0.00000 0.00016 -0.00013 0.00004 0.00634 D92 -3.13150 -0.00000 0.00010 -0.00022 -0.00012 -3.13162 D93 -3.14135 -0.00001 -0.00012 -0.00008 -0.00020 -3.14155 D94 0.00388 -0.00000 -0.00020 0.00010 -0.00011 0.00378 D95 -0.00355 -0.00000 -0.00006 0.00001 -0.00005 -0.00359 D96 -3.14150 0.00000 -0.00014 0.00019 0.00005 -3.14145 D97 -0.00010 0.00000 0.00016 -0.00013 0.00004 -0.00006 D98 -3.13284 0.00001 0.00015 -0.00002 0.00013 -3.13271 D99 3.13784 -0.00000 0.00024 -0.00030 -0.00006 3.13778 D100 0.00509 0.00000 0.00023 -0.00019 0.00004 0.00513 D101 -3.12577 -0.00001 0.00006 -0.00020 -0.00015 -3.12592 D102 0.01584 -0.00001 -0.00062 0.00071 0.00010 0.01593 D103 0.00036 0.00000 -0.00006 -0.00094 -0.00100 -0.00064 D104 -3.14122 0.00001 -0.00074 -0.00002 -0.00076 3.14121 D105 -0.01345 0.00002 -0.00044 0.00109 0.00065 -0.01280 D106 3.12591 0.00000 -0.00001 0.00021 0.00020 3.12611 D107 -3.13920 0.00001 -0.00031 0.00184 0.00153 -3.13767 D108 0.00016 -0.00001 0.00011 0.00097 0.00108 0.00124 D109 3.14071 0.00000 -0.00003 0.00042 0.00039 3.14110 D110 -0.00055 0.00000 0.00019 0.00004 0.00024 -0.00031 D111 -0.00090 -0.00000 0.00065 -0.00050 0.00015 -0.00076 D112 3.14103 -0.00000 0.00087 -0.00088 -0.00000 3.14102 D113 -3.14106 -0.00000 -0.00013 0.00049 0.00036 -3.14070 D114 0.00068 -0.00000 0.00020 -0.00036 -0.00016 0.00052 D115 0.00019 -0.00000 -0.00036 0.00087 0.00051 0.00070 D116 -3.14125 -0.00000 -0.00003 0.00002 -0.00001 -3.14126 D117 0.00032 -0.00000 0.00039 -0.00084 -0.00045 -0.00012 D118 -3.14051 -0.00000 0.00046 -0.00110 -0.00063 -3.14115 D119 -3.14142 -0.00000 0.00006 0.00002 0.00008 -3.14134 D120 0.00093 -0.00000 0.00013 -0.00024 -0.00011 0.00082 D121 3.13888 -0.00001 0.00014 -0.00094 -0.00080 3.13808 D122 -0.00051 0.00001 -0.00028 -0.00007 -0.00036 -0.00087 D123 -0.00345 -0.00001 0.00007 -0.00068 -0.00062 -0.00407 D124 3.14034 0.00001 -0.00035 0.00018 -0.00018 3.14017 Item Value Threshold Converged? Maximum Force 0.000785 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.114574 0.000006 NO RMS Displacement 0.022976 0.000004 NO Predicted change in Energy=-1.337531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967834 7.961766 6.690108 2 9 0 -1.988173 10.825283 2.808211 3 9 0 2.381597 9.357684 -0.040087 4 8 0 1.083922 8.424418 4.478456 5 7 0 1.114049 11.203635 5.087567 6 7 0 2.126972 10.936214 5.936758 7 7 0 2.689483 12.624474 4.543113 8 7 0 -0.489119 7.381561 6.491986 9 7 0 3.765562 4.220388 11.977254 10 6 0 3.044976 11.812652 5.570862 11 6 0 1.466385 12.207543 4.265745 12 6 0 -0.106740 10.431600 5.117336 13 6 0 -0.052889 9.191917 4.184662 14 6 0 -1.351349 8.342408 4.379673 15 6 0 -1.368293 7.119118 3.455805 16 6 0 -1.476143 7.891778 5.808411 17 6 0 -2.187479 7.263961 8.046096 18 6 0 -0.866113 7.026020 7.768217 19 6 0 2.979469 4.697733 11.266320 20 6 0 0.121688 6.434137 8.679817 21 6 0 -0.116188 6.362239 10.059900 22 6 0 0.814711 5.791214 10.911187 23 6 0 2.014025 5.284481 10.391485 24 6 0 2.267004 5.357636 9.015524 25 6 0 1.326352 5.927993 8.172884 26 6 0 0.069834 9.647036 2.735706 27 6 0 1.183478 9.287253 1.976405 28 6 0 1.297350 9.720377 0.664718 29 6 0 0.335874 10.511618 0.056953 30 6 0 -0.779571 10.878279 0.802516 31 6 0 -0.891670 10.445296 2.113270 32 1 0 4.003224 11.871117 6.069774 33 1 0 0.809729 12.600000 3.501689 34 1 0 0.903214 7.978901 5.330030 35 1 0 -2.208619 8.979307 4.144316 36 1 0 -2.739518 7.050095 8.950107 37 1 0 -1.029700 6.771374 10.478795 38 1 0 0.623537 5.742630 11.977704 39 1 0 3.195152 4.965218 8.614065 40 1 0 1.516997 5.977920 7.106686 41 1 0 1.954631 8.669134 2.418832 42 1 0 0.458840 10.831283 -0.971644 43 1 0 -1.564320 11.495778 0.379626 44 1 0 -0.939523 11.081216 4.842869 45 1 0 -0.243867 10.107013 6.150347 46 1 0 -0.487443 6.498206 3.635178 47 1 0 -2.262856 6.517849 3.636970 48 1 0 -1.370006 7.428256 2.407765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922254 0.000000 3 F 8.709794 5.418628 0.000000 4 O 4.639200 4.241655 4.792930 0.000000 5 N 5.453405 3.868125 5.595270 2.845342 0.000000 6 N 5.947430 5.170544 6.187023 3.086052 1.348574 7 N 7.639088 5.303530 5.636703 4.496941 2.190252 8 N 2.553413 5.260854 7.403651 2.759767 4.376162 9 N 9.342935 12.680751 13.142437 9.005389 10.161892 10 C 7.227442 5.825781 6.160331 4.064384 2.081575 11 C 6.600489 3.996125 5.243996 3.808354 1.344382 12 C 4.093843 3.004468 5.826159 2.419633 1.444733 13 C 4.035769 2.882329 4.878802 1.402751 2.494793 14 C 2.845351 3.006610 5.873665 2.438653 3.842645 15 C 3.705307 3.813042 5.594114 2.960233 5.050540 16 C 1.734194 4.227153 7.157930 2.933669 4.265807 17 C 1.713064 6.337048 9.520844 4.977628 5.930768 18 C 2.540703 6.347840 8.772336 4.071938 5.344099 19 C 8.183278 11.565636 12.243668 7.972225 9.164253 20 C 3.979666 7.629511 9.470535 4.747478 6.052863 21 C 4.695303 8.718376 10.826881 6.070038 7.048169 22 C 6.069303 9.942646 11.623478 6.956024 7.956033 23 C 6.759214 10.209021 11.204632 6.759306 7.998618 24 C 6.292263 9.302281 9.900384 5.602662 7.136796 25 C 4.977438 7.984311 8.962656 4.465390 6.115280 26 C 5.263540 2.372533 3.623948 2.358038 3.007430 27 C 6.419447 3.621713 2.346634 2.648519 3.654678 28 C 7.588796 4.075541 1.343089 4.033566 4.668538 29 C 7.836771 3.615107 2.350737 4.946278 5.137268 30 C 6.925192 2.342293 3.607655 4.796517 4.696096 31 C 5.605874 1.352646 4.066217 3.685242 3.666665 32 H 8.016451 6.901333 6.802751 4.788982 3.123714 33 H 6.778585 3.385083 5.052480 4.297062 2.134820 34 H 4.103062 4.777194 5.738015 0.977916 3.240703 35 H 2.844794 2.289410 6.222739 3.355648 4.108221 36 H 2.447625 7.248410 10.600678 6.041781 6.857193 37 H 4.418998 8.728729 11.356621 6.572977 7.301092 38 H 6.766179 10.804350 12.672280 7.977635 8.805519 39 H 7.117816 9.742441 9.739095 5.790218 7.462240 40 H 4.921675 7.366140 7.952779 3.616697 5.616699 41 H 6.555519 4.510687 2.588954 2.249460 3.775238 42 H 8.870100 4.502800 2.595437 5.990603 6.105898 43 H 7.367583 2.554847 4.507535 5.766008 5.424364 44 H 4.154191 2.303259 6.151720 3.359420 2.071720 45 H 3.509049 3.837758 6.765798 2.718339 2.043531 46 H 4.198445 4.653994 5.469513 2.624994 5.178347 47 H 3.450151 4.395029 6.569350 3.942591 5.955192 48 H 4.601755 3.475957 4.877416 3.361824 5.254080 6 7 8 9 10 6 N 0.000000 7 N 2.260285 0.000000 8 N 4.448344 6.433487 0.000000 9 N 9.180135 11.271781 7.627810 0.000000 10 C 1.320892 1.357092 5.742200 9.960099 0.000000 11 C 2.201122 1.321640 5.663060 11.337911 2.085957 12 C 2.432192 3.599624 3.367286 10.031568 3.470779 13 C 3.296089 4.408122 2.965035 10.001058 4.287956 14 C 4.609887 5.889917 2.475588 10.044753 5.726185 15 C 5.739532 6.925079 3.171785 10.362152 6.780831 16 C 4.718845 6.430538 1.304536 8.888712 5.989173 17 C 6.045596 8.049270 2.305106 7.756032 7.361790 18 C 5.253800 7.374703 1.377424 6.858569 6.560246 19 C 8.249220 10.398020 6.482923 1.162423 9.113978 20 C 5.640411 7.875669 2.461159 5.389953 6.865831 21 C 6.553877 8.804675 3.729356 4.830296 7.736370 22 C 7.275850 9.526835 4.874270 3.508777 8.351699 23 C 7.197182 9.409314 5.086213 2.591300 8.180360 24 C 6.373299 8.543294 4.249791 3.508683 7.357865 25 C 5.542881 7.737972 2.869531 4.831035 6.659835 26 C 4.017527 4.358258 4.422041 11.336362 4.645371 27 C 4.392453 4.471362 5.178775 11.504662 4.771051 28 C 5.473658 5.041205 6.528291 12.818557 5.612669 29 C 6.161202 5.489012 7.203300 13.908124 6.279738 30 C 5.900151 5.392178 6.684420 13.778988 6.183634 31 C 4.896147 4.845369 5.359261 12.559357 5.414959 32 H 2.100490 2.150385 6.365180 9.668942 1.081929 33 H 3.229996 2.149102 6.153129 12.279660 3.146065 34 H 3.257515 5.038982 1.909332 8.155062 4.398044 35 H 5.083274 6.118634 3.319794 10.940432 6.137030 36 H 6.918448 8.942558 3.349108 7.712777 8.219588 37 H 6.923913 9.128167 4.069300 5.634488 8.130516 38 H 8.107198 10.339296 5.832426 3.491353 9.151839 39 H 6.630367 8.688645 4.890376 3.491587 7.494731 40 H 5.130836 7.219647 2.524393 5.645121 6.223952 41 H 4.188693 4.549427 4.921417 10.697394 4.583214 42 H 7.107721 6.213199 8.276774 14.910141 7.103208 43 H 6.694809 6.058335 7.446059 14.691628 6.949457 44 H 3.258989 3.954893 4.075524 10.959390 4.115970 45 H 2.520728 4.186329 2.757709 9.202213 3.749866 46 H 5.641661 6.960485 2.990263 9.636739 6.668447 47 H 6.639394 7.914393 3.470340 10.544216 7.742607 48 H 6.081810 6.931077 4.178398 11.324293 6.979984 11 12 13 14 15 11 C 0.000000 12 C 2.520695 0.000000 13 C 3.377687 1.552286 0.000000 14 C 4.784545 2.541244 1.563871 0.000000 15 C 5.880771 3.914682 2.560862 1.533055 0.000000 16 C 5.446477 2.967076 2.520431 1.503307 2.478586 17 C 7.216701 4.789681 4.814993 3.912138 4.665063 18 C 6.675031 4.381985 4.265478 3.667501 4.342551 19 C 10.377606 8.956111 8.918675 8.914345 9.261225 20 C 7.390836 5.359400 5.276575 4.929765 5.475358 21 C 8.381190 6.402244 6.521464 6.140983 6.764222 22 C 9.260446 7.480038 7.587071 7.339011 7.881088 23 C 9.260313 7.668581 7.620029 7.537808 7.931559 24 C 8.373925 6.824635 6.589449 6.594881 6.872313 25 C 7.397168 5.627842 5.334924 5.233348 5.561539 26 C 3.293565 2.513738 1.523702 2.534648 2.996184 27 C 3.721452 3.583244 2.532606 3.618532 3.660733 28 C 4.379721 4.722617 3.806891 4.766056 4.654285 29 C 4.676338 5.080333 4.350946 5.122314 5.095630 30 C 4.336498 4.389748 3.848480 4.421948 4.638731 31 C 3.646791 3.104949 2.562260 3.125703 3.618429 32 H 3.131015 4.457707 5.213810 6.631717 7.633317 33 H 1.081204 2.855204 3.581283 4.854709 5.897962 34 H 4.396735 2.661011 1.922865 2.473534 3.067848 35 H 4.893047 2.733828 2.166564 1.093593 2.154181 36 H 8.138313 5.749455 5.874933 4.948329 5.663248 37 H 8.624637 6.557008 6.813905 6.306418 7.039742 38 H 10.098505 8.341726 8.549072 8.269770 8.859168 39 H 8.622517 7.280861 6.930683 7.071503 7.216091 40 H 6.847022 5.140944 4.618717 4.610294 4.791259 41 H 4.021170 3.825893 2.724261 3.857609 3.810471 42 H 5.508129 6.128238 5.434785 6.173158 6.059777 43 H 4.979328 5.069804 4.697925 5.097987 5.353173 44 H 2.718470 1.091265 2.188334 2.808063 4.219717 45 H 3.299835 1.091454 2.176646 2.734161 4.177608 46 H 6.067255 4.220582 2.783316 2.168337 1.092522 47 H 6.831926 4.707203 3.512059 2.170592 1.092972 48 H 5.859930 4.237651 2.828897 2.173578 1.092684 16 17 18 19 20 16 C 0.000000 17 C 2.430512 0.000000 18 C 2.227670 1.371073 0.000000 19 C 7.735837 6.607020 5.696151 0.000000 20 C 3.594824 2.534258 1.468704 4.227529 0.000000 21 C 4.718488 3.026343 2.500960 3.716063 1.402277 22 C 5.974839 4.403507 3.772025 2.451122 2.423353 23 C 6.323278 5.203060 4.267281 1.428877 2.798652 24 C 5.542436 4.941283 3.762406 2.451359 2.423620 25 C 4.159466 3.761368 2.485220 3.716945 1.401562 26 C 3.861668 6.242975 5.750816 10.282652 6.757060 27 C 4.868798 7.231749 6.546684 10.516263 7.362296 28 C 6.123202 8.524245 7.899356 11.851178 8.742046 29 C 6.574666 8.985599 8.547383 12.901153 9.540730 30 C 5.870552 8.216748 7.960426 12.720877 9.089254 31 C 4.529473 6.855540 6.608368 11.480353 7.761175 32 H 6.776939 7.965961 7.076024 8.916815 7.172126 33 H 5.719574 7.622873 7.216714 11.289069 8.081106 34 H 2.428534 4.176187 3.159629 7.093407 3.770697 35 H 2.118596 4.262246 4.330163 9.796482 5.699035 36 H 3.489241 1.080612 2.215195 6.603428 2.939211 37 H 4.823599 2.738817 2.727424 4.581880 2.162348 38 H 6.862046 5.066932 4.646066 2.673629 3.406771 39 H 6.185260 5.880436 4.632087 2.674419 3.407084 40 H 3.782493 4.032311 2.686140 4.591324 2.151688 41 H 4.885052 7.127249 6.266765 9.751941 6.896001 42 H 7.638979 10.052285 9.623965 13.919115 10.611281 43 H 6.516770 8.779030 8.663574 13.615415 9.866915 44 H 3.375314 5.137070 5.000766 9.867526 6.119124 45 H 2.557868 3.931213 3.535140 8.113161 4.474580 46 H 2.764509 4.788810 4.183777 8.572951 5.081686 47 H 2.687332 4.472444 4.390482 9.434075 5.578832 48 H 3.433731 5.699652 5.399088 10.239516 6.523195 21 22 23 24 25 21 C 0.000000 22 C 1.384677 0.000000 23 C 2.410253 1.401864 0.000000 24 C 2.789185 2.427073 1.400935 0.000000 25 C 2.414605 2.789048 2.410227 1.385704 0.000000 26 C 8.029215 9.069767 9.023453 7.915972 6.706192 27 C 8.694119 9.601489 9.355509 8.134194 7.049921 28 C 10.076935 10.984597 10.714513 9.471520 8.411633 29 C 10.838849 11.845923 11.702210 10.514219 9.373313 30 C 10.321523 11.428263 11.447405 10.354353 9.124832 31 C 8.967811 10.098294 10.178699 9.137976 7.876837 32 H 7.952257 8.400661 8.125138 7.356448 6.849046 33 H 9.098193 10.062815 10.121089 9.218344 8.161044 34 H 5.101416 5.995258 5.840559 4.723750 3.530876 35 H 6.798635 8.068147 8.396999 7.541642 6.167324 36 H 2.930298 4.250077 5.271730 5.285258 4.288879 37 H 1.085067 2.132962 3.388619 3.874026 3.402867 38 H 2.146877 1.084604 2.158575 3.409356 3.873624 39 H 3.873897 3.409624 2.157825 1.084721 2.148020 40 H 3.396537 3.873279 3.393789 2.142645 1.084258 41 H 8.245967 9.038912 8.661559 7.387824 6.404506 42 H 11.916290 12.912421 12.739950 11.531427 10.412359 43 H 11.052512 12.211290 12.313492 11.266524 10.004553 44 H 7.082657 8.239292 8.550598 7.775103 6.540557 45 H 5.415186 6.512473 6.807507 6.088538 4.901066 46 H 6.436875 7.425344 7.306036 6.151097 4.919935 47 H 6.773952 7.931812 8.089276 7.127031 5.814194 48 H 7.827108 8.930906 8.932370 7.821623 6.538939 26 27 28 29 30 26 C 0.000000 27 C 1.395057 0.000000 28 C 2.408561 1.386033 0.000000 29 C 2.827366 2.429362 1.385596 0.000000 30 C 2.444315 2.786206 2.381874 1.390871 0.000000 31 C 1.396114 2.380343 2.723163 2.395768 1.384961 32 H 5.615523 5.602052 6.415767 7.172984 7.183652 33 H 3.139135 3.666125 4.071658 4.056116 3.574315 34 H 3.194951 3.610697 4.995320 5.877234 5.633520 35 H 2.760686 4.037448 4.994857 5.052619 4.100719 36 H 7.297625 8.308266 9.595539 10.026384 9.213014 37 H 8.332696 9.138842 10.508468 11.156568 10.514733 38 H 10.048158 10.625622 12.010834 12.842519 12.378547 39 H 8.138927 8.172230 9.455438 10.590666 10.572749 40 H 5.887457 6.114139 7.453401 8.464526 8.308448 41 H 2.146896 1.082816 2.148033 3.404937 3.868936 42 H 3.911294 3.405896 2.148230 1.084121 2.164143 43 H 3.411660 3.870101 3.379716 2.164123 1.084423 44 H 2.741497 3.992750 4.930763 4.985586 4.048607 45 H 3.459734 4.486770 5.711126 6.134269 5.429652 46 H 3.321857 3.649970 4.731966 5.439580 5.224400 47 H 4.005687 4.722742 5.636092 5.959876 5.408107 48 H 2.665270 3.187823 3.925152 4.235973 3.850726 31 32 33 34 35 31 C 0.000000 32 H 6.453439 0.000000 33 H 3.076559 4.162300 0.000000 34 H 4.433087 5.030569 4.970526 0.000000 35 H 2.829951 7.117369 4.757395 3.477102 0.000000 36 H 7.853933 8.775143 8.548910 5.218921 5.205703 37 H 9.137766 8.412917 9.275580 5.630636 6.811053 38 H 11.032586 9.158835 10.904174 7.019308 8.936394 39 H 9.433647 7.403907 9.492973 5.012000 8.080365 40 H 7.119924 6.479682 7.572858 2.745389 5.627093 41 H 3.368909 5.270560 4.234984 3.171273 4.517317 42 H 3.389625 7.951446 4.823089 6.931425 6.059555 43 H 2.135766 7.969706 4.074640 6.554667 4.573909 44 H 2.803104 5.153638 2.676817 3.641067 2.552764 45 H 4.102691 4.599601 3.786877 2.552955 3.025910 46 H 4.249602 7.413603 6.239580 2.645545 3.062275 47 H 4.430198 8.593007 6.815544 3.876226 2.513785 48 H 3.068886 7.875336 5.717941 3.743043 2.474801 36 37 38 39 40 36 H 0.000000 37 H 2.310422 0.000000 38 H 4.710196 2.457282 0.000000 39 H 6.299202 4.958709 4.304838 0.000000 40 H 4.760848 4.299576 4.957867 2.472643 0.000000 41 H 8.204503 8.801746 10.085051 7.323851 5.423111 42 H 11.089095 12.239738 13.914278 11.566502 9.483367 43 H 9.726168 11.162394 13.130150 11.537191 9.230093 44 H 6.029869 7.095529 9.047072 8.289927 6.099425 45 H 4.838562 5.520823 7.332006 6.658439 4.589623 46 H 5.798697 6.870499 8.450024 6.379723 4.042257 47 H 5.360962 6.956689 8.860026 7.547979 5.159238 48 H 6.694835 8.104865 9.919641 8.088596 5.702466 41 42 43 44 45 41 H 0.000000 42 H 4.290410 0.000000 43 H 4.952908 2.522035 0.000000 44 H 4.479980 5.985520 4.525790 0.000000 45 H 4.563452 7.193130 6.080583 1.772712 0.000000 46 H 3.486567 6.394828 6.060859 4.760974 4.405552 47 H 4.888669 6.874058 5.989826 4.902012 4.824467 48 H 3.548677 5.132804 4.549268 4.411254 4.738233 46 47 48 46 H 0.000000 47 H 1.775523 0.000000 48 H 1.774952 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303618 0.0723976 0.0655968 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6571612019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.023673 0.005978 -0.005829 Rot= 1.000000 -0.000168 -0.000200 0.000598 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 3.89D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2634 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2211 1157. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75139506 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 -0.000107709 0.000159951 0.000133113 2 9 -0.000075416 -0.000034915 -0.000042341 3 9 -0.000020218 0.000006000 0.000030816 4 8 -0.000201900 -0.000274325 0.000419856 5 7 0.000249070 0.000129249 0.000126001 6 7 0.000013120 -0.000257179 0.000136190 7 7 -0.000049602 0.000132822 -0.000156007 8 7 0.000087109 0.000021355 -0.000182998 9 7 0.000037717 -0.000057226 0.000096555 10 6 -0.000338884 -0.000061226 -0.000081632 11 6 0.000232806 0.000109248 -0.000067826 12 6 -0.000049065 0.000023760 0.000118694 13 6 -0.000023268 -0.000007683 0.000177190 14 6 -0.000157236 0.000062164 -0.000006757 15 6 0.000092203 0.000081438 -0.000015967 16 6 0.000455882 -0.000186087 -0.000048733 17 6 -0.000085062 -0.000159020 0.000024048 18 6 -0.000065311 0.000202697 -0.000047027 19 6 -0.000066806 0.000098636 -0.000206740 20 6 -0.000111221 0.000045210 0.000061152 21 6 -0.000019154 -0.000007576 0.000141683 22 6 -0.000128221 0.000044820 0.000072788 23 6 0.000032869 -0.000037842 0.000050574 24 6 0.000054267 -0.000015220 -0.000110549 25 6 0.000199541 -0.000089673 -0.000049825 26 6 0.000075600 -0.000002030 0.000076351 27 6 -0.000053617 -0.000035419 -0.000018980 28 6 0.000107720 -0.000070209 -0.000043548 29 6 -0.000103586 0.000076946 0.000051841 30 6 0.000017415 0.000017924 -0.000061232 31 6 0.000015819 -0.000176514 -0.000008061 32 1 -0.000034272 -0.000010514 -0.000005235 33 1 0.000040187 0.000036846 0.000050664 34 1 -0.000091861 0.000309953 -0.000553584 35 1 -0.000019925 -0.000054083 -0.000052147 36 1 0.000001807 -0.000005294 0.000031158 37 1 0.000015776 -0.000014310 0.000014369 38 1 -0.000041458 0.000016776 0.000008591 39 1 0.000015620 -0.000006385 -0.000038925 40 1 0.000004980 0.000020957 0.000000346 41 1 0.000024077 -0.000010073 -0.000004692 42 1 0.000004456 0.000000039 -0.000013887 43 1 0.000002394 -0.000001646 0.000011841 44 1 0.000036349 -0.000061170 0.000070960 45 1 -0.000005345 -0.000014501 -0.000060028 46 1 -0.000003696 -0.000012991 0.000015991 47 1 0.000029420 0.000048925 0.000009331 48 1 0.000006628 0.000017396 -0.000053382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553584 RMS 0.000117348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606236 RMS 0.000091533 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= -4.93D-06 DEPred=-1.34D-05 R= 3.69D-01 Trust test= 3.69D-01 RLast= 4.00D-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 0.00370 0.00700 0.00812 Eigenvalues --- 0.00919 0.01164 0.01303 0.01557 0.01625 Eigenvalues --- 0.01798 0.01805 0.02032 0.02073 0.02080 Eigenvalues --- 0.02136 0.02147 0.02151 0.02183 0.02183 Eigenvalues --- 0.02191 0.02205 0.02212 0.02217 0.02222 Eigenvalues --- 0.02237 0.02245 0.02252 0.02261 0.02268 Eigenvalues --- 0.02277 0.02403 0.02488 0.02511 0.02893 Eigenvalues --- 0.03147 0.04468 0.04514 0.05004 0.05408 Eigenvalues --- 0.05551 0.05621 0.05882 0.05926 0.06220 Eigenvalues --- 0.06938 0.08067 0.08594 0.09586 0.12726 Eigenvalues --- 0.15605 0.15677 0.15907 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16005 0.16021 0.16143 0.16962 0.18298 Eigenvalues --- 0.18953 0.19200 0.20600 0.21858 0.22033 Eigenvalues --- 0.22332 0.22859 0.23222 0.23359 0.23638 Eigenvalues --- 0.23935 0.24548 0.24589 0.24952 0.24987 Eigenvalues --- 0.25005 0.25086 0.25159 0.25604 0.25898 Eigenvalues --- 0.27406 0.27717 0.29254 0.30207 0.30684 Eigenvalues --- 0.31085 0.32667 0.33610 0.34346 0.34458 Eigenvalues --- 0.34529 0.34585 0.34664 0.34774 0.35323 Eigenvalues --- 0.35418 0.35451 0.35452 0.35481 0.35495 Eigenvalues --- 0.35662 0.35826 0.35870 0.35961 0.36150 Eigenvalues --- 0.38684 0.39690 0.40963 0.41716 0.42441 Eigenvalues --- 0.42985 0.43123 0.45503 0.45975 0.46493 Eigenvalues --- 0.46817 0.46862 0.47018 0.47477 0.47721 Eigenvalues --- 0.47930 0.48109 0.49439 0.50831 0.52329 Eigenvalues --- 0.53244 0.54407 0.55470 0.57631 0.59621 Eigenvalues --- 0.63316 0.64482 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.12457184D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64820 1.04669 -0.87156 -1.03014 0.46209 RFO-DIIS coefs: 1.00476 -0.03476 -0.14236 -0.06775 -0.01517 Iteration 1 RMS(Cart)= 0.00734274 RMS(Int)= 0.00001014 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27715 0.00020 0.00003 0.00047 0.00050 3.27766 R2 3.23722 -0.00002 0.00011 -0.00012 -0.00002 3.23721 R3 2.55613 0.00003 0.00003 -0.00002 0.00001 2.55614 R4 2.53807 -0.00003 -0.00002 -0.00003 -0.00006 2.53802 R5 2.65081 -0.00029 0.00037 -0.00066 -0.00029 2.65052 R6 1.84799 -0.00061 -0.00002 -0.00056 -0.00058 1.84741 R7 2.54843 -0.00012 -0.00025 0.00023 -0.00002 2.54842 R8 2.54051 0.00019 0.00017 -0.00002 0.00015 2.54067 R9 2.73015 0.00013 -0.00014 0.00030 0.00016 2.73031 R10 2.49612 -0.00006 -0.00006 -0.00001 -0.00007 2.49606 R11 2.56453 0.00008 -0.00002 0.00010 0.00008 2.56461 R12 2.49754 -0.00022 -0.00038 0.00024 -0.00014 2.49739 R13 2.46522 -0.00012 -0.00021 0.00005 -0.00016 2.46506 R14 2.60296 0.00007 -0.00018 0.00032 0.00014 2.60310 R15 2.19666 0.00011 -0.00004 0.00009 0.00004 2.19671 R16 2.04455 -0.00003 -0.00012 0.00008 -0.00003 2.04452 R17 2.04318 -0.00005 0.00002 -0.00009 -0.00007 2.04311 R18 2.93340 0.00010 -0.00022 0.00042 0.00019 2.93359 R19 2.06219 -0.00008 0.00008 -0.00016 -0.00008 2.06211 R20 2.06255 -0.00005 0.00012 -0.00024 -0.00012 2.06243 R21 2.95529 -0.00031 -0.00057 0.00028 -0.00029 2.95499 R22 2.87938 -0.00005 -0.00017 0.00008 -0.00009 2.87929 R23 2.89705 -0.00008 0.00008 -0.00021 -0.00013 2.89693 R24 2.84084 -0.00008 -0.00072 0.00080 0.00008 2.84092 R25 2.06659 -0.00001 0.00018 -0.00025 -0.00007 2.06652 R26 2.06457 0.00001 -0.00003 0.00004 0.00001 2.06458 R27 2.06542 -0.00005 0.00013 -0.00022 -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 0.00005 -0.00003 0.00002 2.77547 R32 2.70019 -0.00010 0.00019 -0.00034 -0.00016 2.70003 R33 2.64992 0.00011 -0.00024 0.00039 0.00015 2.65007 R34 2.64857 0.00019 -0.00033 0.00062 0.00029 2.64886 R35 2.61666 -0.00008 0.00019 -0.00030 -0.00012 2.61655 R36 2.05048 -0.00001 0.00002 -0.00004 -0.00002 2.05046 R37 2.64914 0.00017 -0.00033 0.00056 0.00023 2.64937 R38 2.04960 0.00002 -0.00005 0.00008 0.00003 2.04964 R39 2.64738 0.00010 -0.00018 0.00032 0.00014 2.64753 R40 2.61860 -0.00008 0.00018 -0.00032 -0.00014 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 2.63628 0.00003 -0.00005 0.00010 0.00005 2.63632 R44 2.63827 -0.00002 -0.00003 -0.00000 -0.00003 2.63824 R45 2.61922 0.00001 -0.00011 0.00015 0.00003 2.61925 R46 2.04623 0.00002 -0.00002 0.00005 0.00003 2.04626 R47 2.61840 0.00008 -0.00006 0.00017 0.00011 2.61851 R48 2.62837 -0.00005 0.00003 -0.00011 -0.00007 2.62829 R49 2.04869 0.00001 -0.00003 0.00005 0.00002 2.04872 R50 2.61720 0.00002 0.00003 -0.00000 0.00003 2.61722 R51 2.04926 -0.00001 0.00000 -0.00001 -0.00001 2.04925 A1 1.56497 -0.00001 -0.00057 0.00062 0.00004 1.56501 A2 1.85656 -0.00036 0.00185 -0.00302 -0.00118 1.85538 A3 1.91364 0.00012 0.00054 -0.00037 0.00017 1.91381 A4 2.11267 -0.00027 -0.00069 -0.00002 -0.00071 2.11195 A5 2.25634 0.00015 0.00013 0.00038 0.00050 2.25685 A6 1.78852 -0.00023 -0.00113 0.00078 -0.00035 1.78817 A7 1.78508 -0.00015 -0.00085 0.00062 -0.00023 1.78484 A8 1.95992 -0.00011 -0.00014 0.00002 -0.00012 1.95979 A9 2.00937 0.00026 0.00126 -0.00087 0.00039 2.00976 A10 2.12194 -0.00014 -0.00061 0.00038 -0.00022 2.12171 A11 2.15185 -0.00012 -0.00064 0.00048 -0.00017 2.15168 A12 1.92817 0.00001 0.00018 -0.00016 0.00001 1.92819 A13 2.14584 0.00003 0.00023 -0.00016 0.00006 2.14590 A14 2.20912 -0.00004 -0.00040 0.00031 -0.00009 2.20904 A15 1.96608 0.00004 0.00036 -0.00035 0.00001 1.96609 A16 1.89817 0.00003 -0.00002 0.00082 0.00079 1.89896 A17 1.85937 -0.00003 -0.00063 0.00014 -0.00049 1.85888 A18 1.92918 0.00005 0.00016 0.00027 0.00043 1.92961 A19 1.91296 -0.00008 -0.00021 -0.00035 -0.00056 1.91239 A20 1.89568 -0.00001 0.00032 -0.00054 -0.00021 1.89547 A21 1.91689 -0.00005 -0.00058 0.00055 -0.00003 1.91687 A22 1.92789 -0.00010 -0.00021 -0.00073 -0.00093 1.92695 A23 1.87268 -0.00000 0.00072 -0.00114 -0.00042 1.87226 A24 1.90719 0.00003 -0.00031 0.00061 0.00029 1.90749 A25 1.91306 0.00021 0.00052 0.00042 0.00094 1.91400 A26 1.92592 -0.00008 -0.00012 0.00027 0.00015 1.92607 A27 1.94709 -0.00006 0.00048 -0.00112 -0.00064 1.94645 A28 1.92865 -0.00030 -0.00154 0.00074 -0.00080 1.92785 A29 1.88354 0.00015 0.00035 0.00035 0.00070 1.88423 A30 1.90989 0.00023 -0.00026 0.00068 0.00041 1.91030 A31 1.90324 -0.00008 0.00055 -0.00058 -0.00003 1.90321 A32 1.89024 0.00007 0.00046 -0.00006 0.00040 1.89064 A33 1.92372 0.00000 0.00018 -0.00023 -0.00005 1.92367 A34 1.92637 -0.00004 0.00011 -0.00027 -0.00016 1.92621 A35 1.93080 0.00001 -0.00016 0.00025 0.00009 1.93089 A36 1.89656 0.00001 -0.00007 0.00010 0.00003 1.89659 A37 1.89603 0.00000 -0.00007 0.00013 0.00006 1.89609 A38 1.88950 0.00002 -0.00000 0.00002 0.00002 1.88952 A39 1.98251 0.00006 0.00055 -0.00059 -0.00004 1.98247 A40 2.14421 0.00000 -0.00008 -0.00021 -0.00029 2.14392 A41 2.15608 -0.00006 -0.00043 0.00084 0.00040 2.15648 A42 1.92760 -0.00007 0.00046 -0.00063 -0.00017 1.92743 A43 2.10610 0.00005 -0.00016 0.00040 0.00024 2.10634 A44 2.24919 0.00002 -0.00029 0.00027 -0.00002 2.24917 A45 1.98970 0.00013 -0.00028 0.00056 0.00027 1.98997 A46 2.08866 -0.00007 0.00008 -0.00023 -0.00015 2.08852 A47 2.20474 -0.00006 0.00020 -0.00034 -0.00014 2.20460 A48 2.11464 0.00003 0.00018 -0.00014 0.00004 2.11468 A49 2.09338 -0.00009 0.00005 -0.00024 -0.00019 2.09319 A50 2.07517 0.00005 -0.00024 0.00038 0.00015 2.07531 A51 2.10849 -0.00004 0.00014 -0.00024 -0.00010 2.10840 A52 2.09836 0.00004 -0.00022 0.00038 0.00015 2.09851 A53 2.07618 -0.00000 0.00008 -0.00013 -0.00005 2.07613 A54 2.09013 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0.00001 2.06981 A73 2.07625 0.00004 -0.00005 0.00012 0.00007 2.07632 A74 2.13713 -0.00003 0.00008 -0.00016 -0.00007 2.13706 A75 2.06226 0.00001 -0.00004 0.00009 0.00004 2.06230 A76 2.10115 -0.00001 0.00001 -0.00006 -0.00005 2.10110 A77 2.11978 0.00000 0.00004 -0.00002 0.00001 2.11979 A78 2.08267 0.00000 0.00002 -0.00004 -0.00002 2.08266 A79 2.11932 0.00001 0.00003 0.00002 0.00005 2.11937 A80 2.08119 -0.00001 -0.00005 0.00002 -0.00003 2.08116 A81 2.08272 0.00004 0.00004 0.00003 0.00007 2.08278 A82 2.05333 -0.00006 0.00006 -0.00018 -0.00011 2.05321 A83 2.14714 0.00002 -0.00009 0.00014 0.00005 2.14718 A84 3.14246 -0.00010 -0.00026 -0.00080 -0.00107 3.14139 A85 3.14139 0.00004 0.00068 0.00056 0.00124 3.14263 D1 0.00223 -0.00006 -0.00139 -0.00097 -0.00237 -0.00014 D2 3.11520 0.00001 -0.00010 0.00043 0.00033 3.11553 D3 0.00506 0.00008 0.00073 0.00201 0.00274 0.00779 D4 -3.11256 0.00001 0.00044 0.00019 0.00063 -3.11193 D5 1.27694 -0.00006 -0.00179 0.00155 -0.00025 1.27670 D6 -0.82794 0.00000 -0.00089 0.00090 0.00000 -0.82794 D7 -2.92798 0.00017 -0.00107 0.00169 0.00062 -2.92735 D8 0.00200 0.00002 0.00048 0.00011 0.00059 0.00259 D9 3.11134 0.00002 -0.00030 -0.00019 -0.00048 3.11086 D10 -0.00289 -0.00002 0.00042 -0.00097 -0.00055 -0.00344 D11 -3.13471 0.00001 -0.00005 0.00037 0.00032 -3.13439 D12 -3.10878 -0.00001 0.00129 -0.00063 0.00066 -3.10812 D13 0.04258 0.00003 0.00082 0.00071 0.00153 0.04412 D14 -1.56489 0.00010 -0.00049 0.00094 0.00045 -1.56443 D15 2.57340 -0.00000 -0.00092 0.00025 -0.00067 2.57273 D16 0.53309 0.00000 -0.00095 0.00040 -0.00056 0.53254 D17 1.53746 0.00009 -0.00142 0.00056 -0.00086 1.53660 D18 -0.60744 -0.00001 -0.00186 -0.00012 -0.00198 -0.60942 D19 -2.64774 -0.00000 -0.00189 0.00002 -0.00187 -2.64961 D20 -0.00054 -0.00002 -0.00125 0.00079 -0.00046 -0.00100 D21 3.13335 -0.00001 0.00040 -0.00067 -0.00027 3.13308 D22 -0.00111 0.00000 0.00150 -0.00135 0.00015 -0.00096 D23 -3.13485 -0.00000 -0.00018 0.00014 -0.00004 -3.13490 D24 0.00235 0.00001 -0.00109 0.00134 0.00024 0.00259 D25 3.13373 -0.00003 -0.00060 -0.00006 -0.00066 3.13307 D26 -0.00892 0.00003 0.00166 -0.00036 0.00130 -0.00762 D27 -3.12167 -0.00005 0.00035 -0.00175 -0.00140 -3.12308 D28 0.01309 0.00004 -0.00110 0.00199 0.00089 0.01398 D29 -3.14146 0.00001 -0.00084 0.00071 -0.00013 -3.14159 D30 0.93042 -0.00000 -0.00362 -0.00147 -0.00509 0.92533 D31 3.04777 -0.00014 -0.00444 -0.00164 -0.00607 3.04170 D32 -1.12289 -0.00010 -0.00446 -0.00066 -0.00512 -1.12801 D33 3.05786 0.00010 -0.00328 -0.00047 -0.00375 3.05411 D34 -1.10797 -0.00004 -0.00410 -0.00064 -0.00473 -1.11271 D35 1.00456 0.00001 -0.00412 0.00034 -0.00378 1.00078 D36 -1.13642 0.00006 -0.00291 -0.00119 -0.00411 -1.14053 D37 0.98093 -0.00008 -0.00373 -0.00136 -0.00509 0.97584 D38 3.09346 -0.00003 -0.00375 -0.00038 -0.00414 3.08932 D39 -1.05489 -0.00004 -0.00114 0.00048 -0.00067 -1.05556 D40 1.07404 0.00000 -0.00222 0.00108 -0.00114 1.07291 D41 3.13787 0.00000 -0.00233 0.00164 -0.00069 3.13717 D42 3.11762 0.00007 -0.00009 -0.00014 -0.00023 3.11739 D43 -1.03663 0.00011 -0.00117 0.00046 -0.00070 -1.03733 D44 1.02719 0.00011 -0.00128 0.00102 -0.00026 1.02694 D45 1.01293 -0.00016 -0.00046 -0.00122 -0.00168 1.01125 D46 -3.14132 -0.00012 -0.00153 -0.00062 -0.00215 3.13972 D47 -1.07750 -0.00012 -0.00164 -0.00006 -0.00170 -1.07920 D48 -0.00797 -0.00013 -0.00402 -0.00003 -0.00405 -0.01202 D49 -3.13230 -0.00020 -0.00379 -0.00183 -0.00562 -3.13792 D50 2.07276 -0.00007 -0.00401 0.00020 -0.00380 2.06896 D51 -1.05157 -0.00014 -0.00378 -0.00160 -0.00538 -1.05694 D52 -2.10925 0.00005 -0.00414 0.00139 -0.00275 -2.11199 D53 1.04961 -0.00002 -0.00391 -0.00040 -0.00432 1.04529 D54 1.00582 -0.00011 -0.00115 0.00162 0.00046 1.00629 D55 3.10090 -0.00012 -0.00105 0.00142 0.00037 3.10127 D56 -1.09144 -0.00012 -0.00108 0.00144 0.00036 -1.09109 D57 -1.13390 0.00016 0.00065 0.00097 0.00162 -1.13228 D58 0.96118 0.00015 0.00076 0.00077 0.00153 0.96271 D59 3.05202 0.00015 0.00072 0.00079 0.00151 3.05353 D60 3.08458 -0.00001 -0.00007 0.00098 0.00091 3.08549 D61 -1.10353 -0.00002 0.00003 0.00079 0.00082 -1.10270 D62 0.98731 -0.00002 -0.00000 0.00081 0.00081 0.98812 D63 2.37298 0.00002 0.00152 -0.00192 -0.00040 2.37258 D64 -0.80008 0.00010 0.00296 -0.00040 0.00256 -0.79752 D65 -1.75953 -0.00011 0.00093 -0.00239 -0.00146 -1.76099 D66 1.35060 -0.00003 0.00236 -0.00087 0.00150 1.35209 D67 0.31326 -0.00003 0.00170 -0.00273 -0.00102 0.31223 D68 -2.85980 0.00005 0.00314 -0.00121 0.00193 -2.85787 D69 -0.01116 -0.00009 0.00003 -0.00267 -0.00264 -0.01380 D70 -3.13878 -0.00005 -0.00025 -0.00129 -0.00155 -3.14033 D71 3.10395 -0.00001 0.00035 -0.00066 -0.00031 3.10363 D72 -0.02367 0.00003 0.00006 0.00072 0.00078 -0.02289 D73 2.86564 0.00004 -0.00017 0.00172 0.00155 2.86719 D74 -0.27692 0.00004 -0.00015 0.00167 0.00153 -0.27539 D75 -0.29065 0.00001 0.00012 0.00028 0.00040 -0.29025 D76 2.84998 0.00001 0.00015 0.00023 0.00038 2.85036 D77 3.13082 -0.00001 -0.00002 -0.00016 -0.00017 3.13065 D78 -0.02958 -0.00000 -0.00019 0.00018 -0.00002 -0.02960 D79 -0.00981 -0.00001 -0.00004 -0.00011 -0.00015 -0.00997 D80 3.11296 0.00000 -0.00022 0.00022 0.00000 3.11296 D81 -3.13397 0.00001 0.00008 0.00007 0.00015 -3.13383 D82 -0.00128 0.00001 0.00026 0.00001 0.00027 -0.00101 D83 0.00668 0.00000 0.00011 0.00002 0.00013 0.00681 D84 3.13937 0.00001 0.00029 -0.00004 0.00025 3.13962 D85 0.00627 0.00000 -0.00004 0.00012 0.00008 0.00635 D86 3.13837 0.00000 -0.00015 0.00026 0.00011 3.13847 D87 -3.11674 -0.00000 0.00014 -0.00022 -0.00007 -3.11681 D88 0.01535 -0.00000 0.00003 -0.00007 -0.00005 0.01531 D89 3.13847 0.00000 -0.00012 0.00018 0.00006 3.13853 D90 0.00051 0.00000 0.00006 -0.00004 0.00002 0.00052 D91 0.00634 0.00000 -0.00001 0.00004 0.00004 0.00638 D92 -3.13162 -0.00000 0.00017 -0.00018 -0.00001 -3.13163 D93 -3.14155 -0.00000 0.00018 -0.00027 -0.00009 3.14154 D94 0.00378 -0.00000 -0.00002 -0.00006 -0.00007 0.00370 D95 -0.00359 -0.00000 0.00000 -0.00005 -0.00004 -0.00364 D96 -3.14145 -0.00000 -0.00020 0.00017 -0.00003 -3.14147 D97 -0.00006 -0.00000 -0.00009 0.00006 -0.00003 -0.00009 D98 -3.13271 -0.00001 -0.00026 0.00011 -0.00015 -3.13286 D99 3.13778 -0.00000 0.00011 -0.00016 -0.00005 3.13773 D100 0.00513 -0.00001 -0.00007 -0.00010 -0.00017 0.00496 D101 -3.12592 -0.00001 0.00023 -0.00069 -0.00045 -3.12637 D102 0.01593 -0.00003 -0.00013 -0.00059 -0.00071 0.01522 D103 -0.00064 0.00005 0.00002 0.00101 0.00103 0.00039 D104 3.14121 0.00003 -0.00034 0.00112 0.00077 -3.14120 D105 -0.01280 -0.00002 -0.00103 0.00164 0.00061 -0.01219 D106 3.12611 0.00001 0.00003 0.00031 0.00034 3.12645 D107 -3.13767 -0.00008 -0.00081 -0.00010 -0.00091 -3.13858 D108 0.00124 -0.00005 0.00025 -0.00143 -0.00119 0.00006 D109 3.14110 -0.00002 0.00001 -0.00038 -0.00036 3.14074 D110 -0.00031 -0.00002 -0.00030 0.00009 -0.00022 -0.00053 D111 -0.00076 -0.00000 0.00038 -0.00048 -0.00010 -0.00086 D112 3.14102 0.00000 0.00006 -0.00002 0.00004 3.14107 D113 -3.14070 -0.00002 0.00000 -0.00037 -0.00037 -3.14107 D114 0.00052 0.00001 -0.00015 0.00024 0.00009 0.00061 D115 0.00070 -0.00002 0.00032 -0.00083 -0.00051 0.00019 D116 -3.14126 0.00000 0.00017 -0.00022 -0.00005 -3.14131 D117 -0.00012 0.00002 -0.00005 0.00043 0.00038 0.00025 D118 -3.14115 0.00003 0.00005 0.00042 0.00047 -3.14068 D119 -3.14134 -0.00000 0.00010 -0.00018 -0.00008 -3.14142 D120 0.00082 0.00001 0.00021 -0.00020 0.00001 0.00083 D121 3.13808 0.00004 0.00081 -0.00060 0.00021 3.13830 D122 -0.00087 0.00002 -0.00023 0.00071 0.00048 -0.00038 D123 -0.00407 0.00004 0.00071 -0.00058 0.00013 -0.00394 D124 3.14017 0.00001 -0.00034 0.00073 0.00040 3.14056 Item Value Threshold Converged? Maximum Force 0.000606 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.037372 0.000006 NO RMS Displacement 0.007344 0.000004 NO Predicted change in Energy=-5.316296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969177 7.962232 6.690232 2 9 0 -1.994920 10.818157 2.801917 3 9 0 2.384359 9.361393 -0.037321 4 8 0 1.079230 8.423924 4.477508 5 7 0 1.114903 11.199041 5.093415 6 7 0 2.122497 10.925686 5.947029 7 7 0 2.699865 12.612388 4.557114 8 7 0 -0.490189 7.383330 6.489968 9 7 0 3.770514 4.228424 11.973864 10 6 0 3.046251 11.798052 5.586039 11 6 0 1.476165 12.201590 4.273679 12 6 0 -0.109314 10.432077 5.117040 13 6 0 -0.056439 9.192790 4.183617 14 6 0 -1.355036 8.343686 4.378234 15 6 0 -1.371825 7.121523 3.452984 16 6 0 -1.478236 7.891863 5.806776 17 6 0 -2.187842 7.263270 8.045048 18 6 0 -0.866113 7.028005 7.766654 19 6 0 2.984581 4.705534 11.262557 20 6 0 0.123010 6.437746 8.677890 21 6 0 -0.114614 6.364540 10.058030 22 6 0 0.817537 5.794861 10.908748 23 6 0 2.017882 5.290949 10.388350 24 6 0 2.270718 5.365515 9.012361 25 6 0 1.328788 5.934476 8.170324 26 6 0 0.067465 9.647216 2.734595 27 6 0 1.183200 9.289584 1.977306 28 6 0 1.297917 9.721614 0.665314 29 6 0 0.335064 10.509491 0.055231 30 6 0 -0.782848 10.873238 0.798451 31 6 0 -0.895796 10.441207 2.109461 32 1 0 4.002364 11.851482 6.089551 33 1 0 0.824938 12.598123 3.507135 34 1 0 0.896710 7.978958 5.328629 35 1 0 -2.212574 8.980518 4.143855 36 1 0 -2.738999 7.048617 8.949440 37 1 0 -1.028911 6.771423 10.477384 38 1 0 0.626482 5.745177 11.975254 39 1 0 3.199635 4.975314 8.610432 40 1 0 1.519219 5.985695 7.104148 41 1 0 1.955474 8.674166 2.421582 42 1 0 0.458755 10.828444 -0.973514 43 1 0 -1.568942 11.487654 0.373583 44 1 0 -0.938772 11.084985 4.840502 45 1 0 -0.251495 10.106685 6.149050 46 1 0 -0.491161 6.500253 3.632059 47 1 0 -2.266556 6.520316 3.633238 48 1 0 -1.373127 7.431797 2.405223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921837 0.000000 3 F 8.710796 5.418627 0.000000 4 O 4.636692 4.241504 4.792274 0.000000 5 N 5.450364 3.881627 5.595794 2.842866 0.000000 6 N 5.937975 5.182318 6.190964 3.083296 1.348565 7 N 7.636241 5.323626 5.637140 4.491773 2.190268 8 N 2.553550 5.259655 7.401436 2.756067 4.368790 9 N 9.342459 12.680278 13.135348 9.002255 10.148023 10 C 7.219289 5.841655 6.164218 4.059896 2.081250 11 C 6.600981 4.016018 5.241780 3.803928 1.344463 12 C 4.093151 3.010709 5.825136 2.419570 1.444817 13 C 4.035026 2.882468 4.878754 1.402595 2.494958 14 C 2.845399 3.002870 5.875025 2.437611 3.842542 15 C 3.706495 3.804896 5.595370 2.958643 5.049849 16 C 1.734460 4.226031 7.157697 2.930985 4.262708 17 C 1.713055 6.337575 9.520075 4.974757 5.925416 18 C 2.540540 6.347289 8.769966 4.068345 5.335558 19 C 8.182877 11.564688 12.236198 7.968292 9.149844 20 C 3.979505 7.628937 9.466589 4.743676 6.041708 21 C 4.695020 8.719027 10.823220 6.067005 7.037863 22 C 6.068985 9.943045 11.618585 6.952791 7.944287 23 C 6.758890 10.208162 11.198100 6.755342 7.984814 24 C 6.292196 9.300354 9.893265 5.598071 7.122084 25 C 4.977446 7.982303 8.956753 4.460551 6.101537 26 C 5.263785 2.372566 3.623977 2.357511 3.011530 27 C 6.419951 3.621735 2.346627 2.647865 3.655246 28 C 7.589675 4.075568 1.343060 4.032946 4.671655 29 C 7.837715 3.615022 2.350809 4.945696 5.144601 30 C 6.925827 2.342228 3.607685 4.796034 4.706837 31 C 5.606041 1.352650 4.066212 3.684807 3.677118 32 H 8.005590 6.916915 6.808600 4.784512 3.123364 33 H 6.783723 3.408403 5.046918 4.293044 2.134899 34 H 4.098698 4.775652 5.737390 0.977607 3.236027 35 H 2.844889 2.285845 6.225680 3.355159 4.110426 36 H 2.447793 7.249491 10.599981 6.038917 6.851825 37 H 4.418730 8.730522 11.354178 6.570656 7.292932 38 H 6.765763 10.805414 12.667640 7.974763 8.794481 39 H 7.117801 9.739664 9.730673 5.785333 7.446496 40 H 4.921761 7.362816 7.946344 3.610787 5.602276 41 H 6.555945 4.510761 2.588904 2.248835 3.770974 42 H 8.871240 4.502722 2.595504 5.990021 6.113550 43 H 7.368129 2.554700 4.507595 5.765541 5.437198 44 H 4.158802 2.311380 6.148750 3.359366 2.072330 45 H 3.503906 3.840446 6.765675 2.719663 2.043195 46 H 4.198854 4.647012 5.469834 2.623246 5.176254 47 H 3.452248 4.385923 6.570824 3.940913 5.954565 48 H 4.603264 3.465750 4.879351 3.360467 5.254407 6 7 8 9 10 6 N 0.000000 7 N 2.260571 0.000000 8 N 4.434996 6.423038 0.000000 9 N 9.159259 11.244792 7.627591 0.000000 10 C 1.320856 1.357134 5.728287 9.931171 0.000000 11 C 2.201313 1.321564 5.656334 11.319376 2.085738 12 C 2.431771 3.599827 3.365242 10.027683 3.470366 13 C 3.295499 4.407988 2.963366 9.998923 4.287291 14 C 4.606634 5.890334 2.475816 10.044912 5.723877 15 C 5.736044 6.924403 3.173184 10.364318 6.777850 16 C 4.710523 6.426627 1.304452 8.888372 5.981473 17 C 6.032743 8.041668 2.305366 7.755507 7.348925 18 C 5.237819 7.362247 1.377499 6.858322 6.543320 19 C 8.227291 10.371228 6.482455 1.162447 9.084628 20 C 5.621134 7.857937 2.461126 5.389698 6.843812 21 C 6.535215 8.787319 3.729619 4.829869 7.714455 22 C 7.255821 9.506056 4.874321 3.508314 8.326867 23 C 7.175412 9.384662 5.085849 2.591242 8.152431 24 C 6.350884 8.517662 4.249312 3.508969 7.329302 25 C 5.521339 7.715545 2.869050 4.831104 6.633983 26 C 4.022111 4.363869 4.420292 11.333136 4.650806 27 C 4.395203 4.471768 5.176693 11.499596 4.773502 28 C 5.479620 5.046597 6.526216 12.812970 5.619769 29 C 6.171015 5.502855 7.201372 13.903523 6.292914 30 C 5.911991 5.411236 6.682700 13.775941 6.199861 31 C 4.906296 4.861462 5.357608 12.557053 5.428384 32 H 2.100313 2.150313 6.348839 9.632753 1.081911 33 H 3.230138 2.148956 6.149871 12.264330 3.145820 34 H 3.250874 5.031429 1.904460 8.153797 4.390019 35 H 5.082120 6.123178 3.319919 10.940237 6.137885 36 H 6.905090 8.934725 3.349356 7.711965 8.206018 37 H 6.907487 9.114287 4.069906 5.633896 8.111671 38 H 8.087968 10.319220 5.832569 3.490771 9.127686 39 H 6.607637 8.660488 4.889755 3.492339 7.464599 40 H 5.109440 7.196830 2.523554 5.645394 6.198385 41 H 4.186409 4.541388 4.919278 10.691356 4.578454 42 H 7.118385 6.228393 8.274833 14.905121 7.117795 43 H 6.708638 6.081913 7.444417 14.689205 6.968934 44 H 3.259010 3.956381 4.077280 10.957859 4.116394 45 H 2.519406 4.186087 2.754971 9.201032 3.748710 46 H 5.636910 6.956764 2.991232 9.638921 6.663182 47 H 6.635111 7.914052 3.472921 10.548224 7.739112 48 H 6.080381 6.932418 4.179363 11.325968 6.979447 11 12 13 14 15 11 C 0.000000 12 C 2.521146 0.000000 13 C 3.377849 1.552388 0.000000 14 C 4.786445 2.541463 1.563716 0.000000 15 C 5.881468 3.914433 2.560120 1.532988 0.000000 16 C 5.445422 2.966879 2.519635 1.503348 2.478928 17 C 7.213541 4.789034 4.814205 3.912338 4.666158 18 C 6.667318 4.379602 4.263804 3.667623 4.344220 19 C 10.359083 8.951696 8.915978 8.914165 9.263083 20 C 7.379024 5.356146 5.274557 4.929936 5.477383 21 C 8.370212 6.399864 6.520054 6.141315 6.766110 22 C 9.246844 7.477079 7.585325 7.339224 7.883005 23 C 9.243355 7.664389 7.617472 7.537724 7.933500 24 C 8.355737 6.819687 6.586385 6.594751 6.874472 25 C 7.381211 5.623085 5.331913 5.233274 5.563784 26 C 3.298188 2.514618 1.523653 2.534610 2.994455 27 C 3.720072 3.582431 2.532564 3.619644 3.661457 28 C 4.382049 4.722597 3.806888 4.766825 4.653934 29 C 4.686216 5.081868 4.350925 5.122060 5.092791 30 C 4.352571 4.393005 3.848497 4.420507 4.633444 31 C 3.661828 3.108725 2.562262 3.123751 3.612749 32 H 3.130759 4.457172 5.212975 6.628346 7.629280 33 H 1.081168 2.855937 3.582003 4.859149 5.901004 34 H 4.390822 2.659821 1.921701 2.471162 3.065859 35 H 4.898873 2.734559 2.166924 1.093553 2.154071 36 H 8.135323 5.748942 5.874238 4.948584 5.664407 37 H 8.616732 6.555862 6.813239 6.306980 7.041474 38 H 10.085707 8.339275 8.547632 8.270029 8.860962 39 H 8.602142 7.275245 6.927179 7.071242 7.218291 40 H 6.830136 5.135273 4.614939 4.609997 4.793667 41 H 4.012820 3.823493 2.724249 3.859687 3.813845 42 H 5.518486 6.129817 5.434776 6.172930 6.056910 43 H 4.999313 5.073967 4.697917 5.095833 5.346463 44 H 2.720297 1.091221 2.188700 2.810994 4.221584 45 H 3.300068 1.091393 2.176276 2.731622 4.175536 46 H 6.065253 4.220216 2.782617 2.168249 1.092527 47 H 6.833374 4.707148 3.511360 2.170384 1.092925 48 H 5.861785 4.237081 2.827976 2.173624 1.092737 16 17 18 19 20 16 C 0.000000 17 C 2.430747 0.000000 18 C 2.227571 1.371065 0.000000 19 C 7.735307 6.606688 5.695880 0.000000 20 C 3.594682 2.534169 1.468713 4.227251 0.000000 21 C 4.718617 3.026233 2.501067 3.715938 1.402359 22 C 5.974790 4.403329 3.772012 2.451100 2.423304 23 C 6.322849 5.202809 4.267092 1.428795 2.798456 24 C 5.541919 4.941247 3.762362 2.451236 2.423675 25 C 4.158979 3.761392 2.485225 3.716700 1.401715 26 C 3.861185 6.242637 5.749214 10.278906 6.754741 27 C 4.868440 7.231000 6.544538 10.510679 7.358995 28 C 6.122879 8.523758 7.897316 11.845145 8.738739 29 C 6.574215 8.985554 8.545737 12.896124 9.538046 30 C 5.869879 8.216998 7.959185 12.717375 9.087339 31 C 4.528634 6.855644 6.607168 11.477562 7.759505 32 H 6.767239 7.949485 7.055543 8.880340 7.145448 33 H 5.722049 7.624313 7.213139 11.274023 8.073391 34 H 2.424166 4.172002 3.155285 7.091262 3.767159 35 H 2.118897 4.262494 4.330120 9.796010 5.698957 36 H 3.489545 1.080637 2.215200 6.603024 2.939048 37 H 4.824092 2.738849 2.727708 4.581758 2.162508 38 H 6.862086 5.066709 4.646051 2.673841 3.406721 39 H 6.184596 5.880417 4.632041 2.674472 3.407180 40 H 3.781718 4.032343 2.686101 4.591129 2.151840 41 H 4.884865 7.126083 6.264264 9.745355 6.892089 42 H 7.638571 10.052333 9.622326 13.913707 10.608512 43 H 6.515944 8.779512 8.662560 13.612548 9.865383 44 H 3.379457 5.141478 5.002673 9.865743 6.119620 45 H 2.554894 3.928010 3.531668 8.111262 4.471733 46 H 2.764107 4.789091 4.184972 8.574748 5.083455 47 H 2.688281 4.474622 4.393646 9.437923 5.582594 48 H 3.434133 5.700858 5.400469 10.240825 6.524792 21 22 23 24 25 21 C 0.000000 22 C 1.384616 0.000000 23 C 2.410238 1.401988 0.000000 24 C 2.789495 2.427418 1.401011 0.000000 25 C 2.414912 2.789237 2.410108 1.385632 0.000000 26 C 8.027566 9.067526 9.020041 7.911866 6.702426 27 C 8.691277 9.597784 9.350478 8.128531 7.044956 28 C 10.074140 10.980806 10.709182 9.465471 8.406458 29 C 10.836919 11.843114 11.697795 10.508921 9.368723 30 C 10.320596 11.426691 11.444309 10.350247 9.121123 31 C 8.967118 10.097103 10.176182 9.134522 7.873592 32 H 7.924952 8.369615 8.090639 7.321829 6.818254 33 H 9.091454 10.053274 10.107869 9.203717 8.148827 34 H 5.098661 5.992852 5.838081 4.721002 3.527297 35 H 6.798694 8.068071 8.396630 7.541253 6.167014 36 H 2.929904 4.249676 5.271412 5.285269 4.288966 37 H 1.085058 2.132867 3.388610 3.874329 3.403197 38 H 2.146760 1.084622 2.158838 3.409749 3.873830 39 H 3.874239 3.410030 2.158045 1.084753 2.147965 40 H 3.396815 3.873469 3.393718 2.142581 1.084259 41 H 8.242267 9.034229 8.655602 7.381390 6.398958 42 H 11.914283 12.909448 12.735253 11.525819 10.407576 43 H 11.052144 12.210360 12.310971 11.262862 10.001189 44 H 7.084097 8.239760 8.549343 7.772874 6.538905 45 H 5.413180 6.510714 6.805369 6.085951 4.897976 46 H 6.438424 7.427010 7.307885 6.153313 4.922211 47 H 6.777394 7.935425 8.093163 7.131297 5.818493 48 H 7.828688 8.932442 8.933784 7.823133 6.540543 26 27 28 29 30 26 C 0.000000 27 C 1.395081 0.000000 28 C 2.408624 1.386050 0.000000 29 C 2.827387 2.429379 1.385654 0.000000 30 C 2.444344 2.786217 2.381921 1.390833 0.000000 31 C 1.396097 2.380320 2.723188 2.395734 1.384975 32 H 5.621205 5.605494 6.424384 7.187701 7.200761 33 H 3.142998 3.662671 4.071113 4.064235 3.591264 34 H 3.193704 3.609873 4.994430 5.876034 5.632077 35 H 2.762079 4.039893 4.997302 5.054213 4.101005 36 H 7.297483 8.307601 9.595226 10.026688 9.213733 37 H 8.332047 9.137061 10.506877 11.155933 10.515093 38 H 10.046302 10.622227 12.007398 12.840193 12.377566 39 H 8.134040 8.165616 9.448216 10.584155 10.567532 40 H 5.882798 6.108445 7.447459 8.458970 8.303578 41 H 2.146947 1.082833 2.148024 3.404961 3.868964 42 H 3.911327 3.405914 2.148260 1.084134 2.164126 43 H 3.411659 3.870107 3.379776 2.164114 1.084418 44 H 2.741266 3.990504 4.928870 4.985246 4.050596 45 H 3.459964 4.486585 5.711420 6.135221 5.431284 46 H 3.319771 3.649940 4.730702 5.436022 5.218948 47 H 4.004087 4.723534 5.635810 5.956851 5.402346 48 H 2.663057 3.188933 3.924923 4.232325 3.843652 31 32 33 34 35 31 C 0.000000 32 H 6.466990 0.000000 33 H 3.093009 4.162017 0.000000 34 H 4.431568 5.022005 4.965852 0.000000 35 H 2.829536 7.117136 4.766441 3.474832 0.000000 36 H 7.854449 8.757423 8.550868 5.214805 5.206055 37 H 9.138225 8.388910 9.272085 5.628128 6.811368 38 H 11.031948 9.128255 10.895471 7.017151 8.936356 39 H 9.429271 7.367558 9.475761 5.009547 8.079849 40 H 7.115531 6.450029 7.559414 2.741000 5.626596 41 H 3.368916 5.266791 4.225397 3.170997 4.520255 42 H 3.389616 7.968102 4.831363 6.930252 6.061212 43 H 2.135755 7.990251 4.096700 6.553081 4.573286 44 H 2.806222 5.153879 2.679203 3.640696 2.556691 45 H 4.104303 4.598170 3.787569 2.553172 3.022398 46 H 4.244190 7.407205 6.239531 2.644070 3.062175 47 H 4.424281 8.588025 6.820042 3.874047 2.513213 48 H 3.061350 7.874249 5.721593 3.741371 2.475086 36 37 38 39 40 36 H 0.000000 37 H 2.309946 0.000000 38 H 4.709668 2.457055 0.000000 39 H 6.299277 4.959044 4.305326 0.000000 40 H 4.761023 4.299891 4.958075 2.472561 0.000000 41 H 8.203257 8.799030 10.080568 7.316509 5.417067 42 H 11.089533 12.239102 13.911805 11.559566 9.477627 43 H 9.727251 11.163389 13.129916 11.532371 9.225443 44 H 6.034605 7.098547 9.048107 8.286547 6.096603 45 H 4.835457 5.519314 7.330638 6.655800 4.585870 46 H 5.798967 6.871767 8.451518 6.382132 4.044972 47 H 5.363237 6.959681 8.863393 7.552399 5.163829 48 H 6.696209 8.106440 9.921120 8.090061 5.704102 41 42 43 44 45 41 H 0.000000 42 H 4.290426 0.000000 43 H 4.952931 2.522059 0.000000 44 H 4.476593 5.985121 4.529086 0.000000 45 H 4.562547 7.194185 6.082660 1.772489 0.000000 46 H 3.489581 6.391156 6.054209 4.762400 4.404434 47 H 4.892108 6.870913 5.982179 4.904763 4.822015 48 H 3.552933 5.129217 4.540471 4.411919 4.735961 46 47 48 46 H 0.000000 47 H 1.775509 0.000000 48 H 1.775040 1.771167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302236 0.0725120 0.0656431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0347643667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.003065 -0.000874 0.000928 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 3.66D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1110 586. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140025 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 -0.000099038 -0.000057308 -0.000017861 2 9 -0.000001269 -0.000001568 0.000014716 3 9 -0.000002234 -0.000001660 0.000009700 4 8 -0.000071247 -0.000091989 0.000183101 5 7 0.000078752 0.000034134 -0.000014196 6 7 -0.000010624 -0.000075888 0.000063350 7 7 -0.000023752 0.000057989 -0.000060213 8 7 -0.000041153 -0.000069866 -0.000058515 9 7 0.000052013 -0.000004157 0.000038691 10 6 -0.000119677 -0.000049192 -0.000033183 11 6 0.000075377 0.000054735 -0.000012437 12 6 0.000002547 -0.000011092 0.000045477 13 6 0.000035472 -0.000001455 0.000013104 14 6 -0.000107939 0.000035573 0.000019873 15 6 0.000045715 0.000019182 -0.000005641 16 6 0.000194193 0.000067035 0.000006128 17 6 0.000015800 0.000070710 0.000037608 18 6 -0.000027110 -0.000012597 -0.000034156 19 6 -0.000090696 -0.000005888 -0.000071250 20 6 -0.000045518 0.000003890 0.000027560 21 6 -0.000008667 -0.000008238 0.000029898 22 6 -0.000022826 0.000006807 0.000037625 23 6 0.000032012 0.000005516 0.000012551 24 6 0.000028383 -0.000006485 -0.000025451 25 6 0.000072728 -0.000028123 -0.000018780 26 6 -0.000017037 0.000025711 0.000030449 27 6 -0.000008432 0.000011307 -0.000014934 28 6 0.000048952 -0.000018667 -0.000003778 29 6 -0.000060792 0.000017175 0.000018075 30 6 0.000010410 0.000007491 -0.000034166 31 6 0.000051279 -0.000034367 0.000028065 32 1 -0.000011357 -0.000006392 -0.000003320 33 1 0.000001065 0.000001666 0.000012295 34 1 0.000038467 0.000084206 -0.000191723 35 1 -0.000017861 -0.000052479 -0.000007872 36 1 0.000012743 0.000016817 0.000012329 37 1 0.000008492 -0.000006969 0.000001310 38 1 -0.000009273 0.000005208 -0.000002644 39 1 0.000000735 -0.000000559 -0.000008271 40 1 -0.000008779 0.000009866 0.000006214 41 1 0.000008634 -0.000006187 -0.000008348 42 1 0.000004383 0.000001565 -0.000007006 43 1 0.000002108 0.000000034 0.000007502 44 1 0.000010033 -0.000012461 -0.000004018 45 1 -0.000019799 0.000015330 -0.000012916 46 1 -0.000009419 -0.000008150 -0.000002033 47 1 0.000004283 0.000015356 0.000003242 48 1 -0.000000080 0.000004436 -0.000006151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194193 RMS 0.000045072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212358 RMS 0.000026528 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= -5.20D-06 DEPred=-5.32D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.7838D-01 6.1714D-02 Trust test= 9.77D-01 RLast= 2.06D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00328 0.00367 0.00675 0.00813 Eigenvalues --- 0.00943 0.01157 0.01294 0.01559 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 --- 0.02365 0.02480 0.02495 0.02616 0.02961 Eigenvalues --- 0.03257 0.04491 0.04676 0.05029 0.05422 Eigenvalues --- 0.05572 0.05624 0.05887 0.05967 0.06276 Eigenvalues --- 0.06925 0.08262 0.08580 0.09588 0.12735 Eigenvalues --- 0.15649 0.15767 0.15925 0.15984 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16150 0.17030 0.18311 Eigenvalues --- 0.18889 0.19272 0.21326 0.21864 0.22036 Eigenvalues --- 0.22384 0.22891 0.23194 0.23364 0.23678 Eigenvalues --- 0.23917 0.24285 0.24603 0.24941 0.24980 Eigenvalues --- 0.25006 0.25023 0.25147 0.25793 0.26022 Eigenvalues --- 0.27694 0.27721 0.29237 0.30189 0.30606 Eigenvalues --- 0.30788 0.32574 0.33565 0.34378 0.34457 Eigenvalues --- 0.34524 0.34587 0.34652 0.34793 0.35329 Eigenvalues --- 0.35419 0.35437 0.35453 0.35483 0.35494 Eigenvalues --- 0.35662 0.35822 0.35885 0.35948 0.36154 Eigenvalues --- 0.38871 0.40028 0.40972 0.41732 0.42446 Eigenvalues --- 0.42967 0.43045 0.45509 0.46021 0.46681 Eigenvalues --- 0.46769 0.46890 0.47027 0.47486 0.47747 Eigenvalues --- 0.47850 0.48119 0.49024 0.50937 0.52342 Eigenvalues --- 0.52710 0.54229 0.54623 0.56947 0.59621 Eigenvalues --- 0.63246 0.64345 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=-1.96284184D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28179 -0.04417 -0.05945 0.20637 -0.22862 RFO-DIIS coefs: 0.06995 -0.04641 -0.11941 -0.04740 -0.01265 Iteration 1 RMS(Cart)= 0.00298167 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27766 0.00007 -0.00015 0.00034 0.00019 3.27784 R2 3.23721 0.00001 0.00005 -0.00002 0.00003 3.23724 R3 2.55614 0.00001 0.00016 -0.00007 0.00009 2.55623 R4 2.53802 -0.00001 -0.00018 0.00005 -0.00013 2.53788 R5 2.65052 -0.00002 -0.00020 0.00004 -0.00015 2.65037 R6 1.84741 -0.00021 -0.00010 -0.00037 -0.00047 1.84694 R7 2.54842 -0.00005 0.00000 -0.00017 -0.00017 2.54825 R8 2.54067 0.00005 0.00010 0.00014 0.00024 2.54091 R9 2.73031 -0.00000 -0.00022 0.00018 -0.00004 2.73027 R10 2.49606 -0.00003 0.00005 -0.00008 -0.00003 2.49602 R11 2.56461 0.00005 -0.00010 0.00019 0.00009 2.56470 R12 2.49739 -0.00008 -0.00006 -0.00017 -0.00024 2.49716 R13 2.46506 -0.00003 0.00001 -0.00001 -0.00000 2.46505 R14 2.60310 0.00002 -0.00011 0.00011 -0.00000 2.60309 R15 2.19671 0.00006 -0.00007 0.00012 0.00005 2.19676 R16 2.04452 -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 0.00016 0.00012 2.93370 R19 2.06211 -0.00001 0.00007 -0.00014 -0.00007 2.06204 R20 2.06243 -0.00001 0.00011 -0.00016 -0.00005 2.06238 R21 2.95499 0.00001 -0.00008 0.00023 0.00015 2.95515 R22 2.87929 -0.00003 0.00025 -0.00014 0.00011 2.87939 R23 2.89693 -0.00002 0.00004 -0.00008 -0.00004 2.89689 R24 2.84092 -0.00002 -0.00011 0.00004 -0.00007 2.84085 R25 2.06652 -0.00002 0.00008 -0.00016 -0.00008 2.06644 R26 2.06458 -0.00000 0.00001 0.00000 0.00001 2.06459 R27 2.06533 -0.00001 0.00002 -0.00011 -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 -0.00001 0.00002 0.00002 2.04213 R31 2.77547 0.00004 -0.00004 0.00014 0.00010 2.77557 R32 2.70003 -0.00004 0.00011 -0.00027 -0.00016 2.69987 R33 2.65007 0.00003 -0.00007 0.00022 0.00015 2.65023 R34 2.64886 0.00007 -0.00012 0.00037 0.00025 2.64911 R35 2.61655 -0.00001 -0.00003 -0.00006 -0.00009 2.61645 R36 2.05046 -0.00001 0.00003 -0.00006 -0.00003 2.05043 R37 2.64937 0.00004 -0.00005 0.00027 0.00022 2.64959 R38 2.04964 -0.00000 0.00002 0.00000 0.00002 2.04966 R39 2.64753 0.00003 -0.00007 0.00017 0.00011 2.64763 R40 2.61847 -0.00001 -0.00000 -0.00008 -0.00009 2.61838 R41 2.04989 0.00000 0.00002 0.00004 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 2.63637 R44 2.63824 -0.00006 0.00005 -0.00017 -0.00012 2.63812 R45 2.61925 -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 -0.00005 0.00016 0.00012 2.61862 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 1.56501 -0.00002 0.00000 -0.00002 -0.00002 1.56499 A2 1.85538 0.00001 0.00065 -0.00035 0.00030 1.85569 A3 1.91381 0.00006 -0.00021 0.00046 0.00025 1.91406 A4 2.11195 -0.00008 0.00048 -0.00070 -0.00022 2.11173 A5 2.25685 0.00002 -0.00023 0.00023 0.00000 2.25685 A6 1.78817 -0.00009 0.00032 -0.00074 -0.00042 1.78775 A7 1.78484 -0.00006 0.00028 -0.00054 -0.00025 1.78459 A8 1.95979 -0.00001 -0.00005 -0.00010 -0.00015 1.95964 A9 2.00976 0.00010 -0.00035 0.00080 0.00044 2.01021 A10 2.12171 -0.00005 0.00017 -0.00047 -0.00030 2.12141 A11 2.15168 -0.00004 0.00018 -0.00032 -0.00014 2.15154 A12 1.92819 -0.00000 -0.00004 0.00002 -0.00002 1.92817 A13 2.14590 -0.00000 0.00006 -0.00008 -0.00002 2.14588 A14 2.20904 0.00000 -0.00001 0.00005 0.00004 2.20908 A15 1.96609 -0.00003 0.00013 -0.00019 -0.00006 1.96603 A16 1.89896 0.00001 -0.00023 0.00028 0.00005 1.89901 A17 1.85888 0.00002 0.00026 0.00013 0.00038 1.85926 A18 1.92961 0.00001 -0.00027 0.00017 -0.00010 1.92951 A19 1.91239 0.00001 0.00004 -0.00010 -0.00006 1.91233 A20 1.89547 -0.00001 0.00008 -0.00029 -0.00020 1.89526 A21 1.91687 0.00002 0.00004 0.00023 0.00026 1.91713 A22 1.92695 -0.00002 0.00013 -0.00029 -0.00016 1.92679 A23 1.87226 0.00000 0.00013 -0.00006 0.00007 1.87233 A24 1.90749 0.00001 -0.00012 0.00017 0.00005 1.90754 A25 1.91400 -0.00003 0.00001 -0.00017 -0.00015 1.91385 A26 1.92607 0.00002 -0.00018 0.00011 -0.00008 1.92599 A27 1.94645 -0.00002 0.00015 -0.00052 -0.00037 1.94608 A28 1.92785 -0.00005 0.00020 -0.00070 -0.00050 1.92736 A29 1.88423 0.00004 -0.00032 0.00088 0.00056 1.88479 A30 1.91030 0.00005 -0.00033 0.00056 0.00023 1.91053 A31 1.90321 -0.00002 0.00015 -0.00021 -0.00007 1.90315 A32 1.89064 0.00000 0.00016 0.00000 0.00017 1.89081 A33 1.92367 0.00002 -0.00017 0.00022 0.00004 1.92372 A34 1.92621 -0.00002 0.00010 -0.00025 -0.00015 1.92606 A35 1.93089 -0.00000 0.00012 -0.00005 0.00007 1.93096 A36 1.89659 -0.00000 -0.00003 0.00003 -0.00001 1.89658 A37 1.89609 -0.00000 -0.00011 0.00012 0.00001 1.89610 A38 1.88952 0.00001 0.00010 -0.00007 0.00003 1.88956 A39 1.98247 0.00001 0.00007 0.00001 0.00007 1.98254 A40 2.14392 -0.00005 0.00040 -0.00030 0.00010 2.14402 A41 2.15648 0.00004 -0.00046 0.00028 -0.00017 2.15631 A42 1.92743 0.00000 -0.00008 0.00000 -0.00008 1.92735 A43 2.10634 0.00001 -0.00002 0.00006 0.00004 2.10638 A44 2.24917 -0.00001 0.00009 -0.00008 0.00001 2.24918 A45 1.98997 0.00001 0.00007 0.00013 0.00019 1.99017 A46 2.08852 0.00000 -0.00012 0.00001 -0.00010 2.08841 A47 2.20460 -0.00001 0.00005 -0.00013 -0.00008 2.20452 A48 2.11468 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 0.00012 0.00009 2.07540 A51 2.10840 -0.00000 0.00002 -0.00007 -0.00005 2.10835 A52 2.09851 0.00001 -0.00006 0.00016 0.00010 2.09861 A53 2.07613 -0.00000 0.00003 -0.00008 -0.00005 2.07608 A54 2.09003 -0.00001 0.00008 -0.00017 -0.00009 2.08994 A55 2.09949 -0.00001 0.00009 -0.00016 -0.00007 2.09942 A56 2.09363 0.00002 -0.00017 0.00033 0.00016 2.09379 A57 2.09374 -0.00001 0.00006 -0.00015 -0.00009 2.09365 A58 2.09512 -0.00002 0.00012 -0.00022 -0.00010 2.09502 A59 2.09432 0.00003 -0.00018 0.00037 0.00019 2.09451 A60 2.08980 -0.00002 0.00015 -0.00028 -0.00013 2.08967 A61 2.09359 0.00002 -0.00017 0.00031 0.00014 2.09374 A62 2.09979 0.00000 0.00002 -0.00003 -0.00002 2.09977 A63 2.10847 0.00000 -0.00004 0.00003 -0.00001 2.10846 A64 2.08310 -0.00001 -0.00005 0.00002 -0.00003 2.08307 A65 2.09158 0.00001 0.00009 -0.00005 0.00004 2.09162 A66 2.09997 0.00005 -0.00004 0.00025 0.00021 2.10018 A67 2.14046 -0.00005 0.00004 -0.00019 -0.00015 2.14031 A68 2.04265 -0.00000 -0.00000 -0.00005 -0.00006 2.04259 A69 2.09453 0.00000 0.00002 0.00003 0.00005 2.09458 A70 2.08675 0.00001 -0.00014 0.00010 -0.00004 2.08672 A71 2.10191 -0.00001 0.00012 -0.00013 -0.00001 2.10189 A72 2.06981 -0.00000 0.00008 -0.00004 0.00004 2.06985 A73 2.07632 0.00002 -0.00005 0.00013 0.00009 2.07641 A74 2.13706 -0.00002 -0.00003 -0.00009 -0.00013 2.13693 A75 2.06230 0.00000 0.00001 0.00007 0.00008 2.06238 A76 2.10110 -0.00001 -0.00008 -0.00004 -0.00012 2.10098 A77 2.11979 0.00000 0.00007 -0.00003 0.00003 2.11982 A78 2.08266 -0.00001 0.00002 -0.00009 -0.00007 2.08258 A79 2.11937 0.00001 0.00005 0.00003 0.00008 2.11945 A80 2.08116 -0.00000 -0.00007 0.00006 -0.00001 2.08115 A81 2.08278 -0.00002 0.00008 -0.00018 -0.00010 2.08268 A82 2.05321 0.00001 -0.00006 0.00005 -0.00002 2.05320 A83 2.14718 0.00002 -0.00001 0.00013 0.00012 2.14731 A84 3.14139 0.00000 0.00075 -0.00055 0.00020 3.14159 A85 3.14263 -0.00005 -0.00003 -0.00139 -0.00142 3.14121 D1 -0.00014 0.00006 -0.00042 0.00267 0.00225 0.00211 D2 3.11553 0.00005 -0.00013 0.00242 0.00229 3.11782 D3 0.00779 -0.00005 0.00021 -0.00245 -0.00223 0.00556 D4 -3.11193 -0.00003 0.00035 -0.00136 -0.00100 -3.11293 D5 1.27670 0.00002 0.00046 0.00043 0.00089 1.27759 D6 -0.82794 0.00001 0.00050 0.00026 0.00076 -0.82718 D7 -2.92735 -0.00000 0.00057 0.00033 0.00090 -2.92646 D8 0.00259 -0.00000 -0.00018 0.00001 -0.00017 0.00242 D9 3.11086 -0.00000 0.00101 -0.00027 0.00074 3.11160 D10 -0.00344 -0.00000 0.00037 -0.00000 0.00037 -0.00306 D11 -3.13439 0.00000 -0.00052 0.00055 0.00002 -3.13437 D12 -3.10812 0.00000 -0.00097 0.00033 -0.00063 -3.10875 D13 0.04412 0.00001 -0.00187 0.00088 -0.00098 0.04313 D14 -1.56443 0.00001 0.00133 0.00081 0.00214 -1.56230 D15 2.57273 0.00002 0.00174 0.00052 0.00227 2.57500 D16 0.53254 0.00001 0.00163 0.00065 0.00228 0.53481 D17 1.53660 0.00001 0.00279 0.00047 0.00325 1.53985 D18 -0.60942 0.00002 0.00320 0.00018 0.00338 -0.60604 D19 -2.64961 0.00001 0.00308 0.00031 0.00339 -2.64622 D20 -0.00100 0.00001 -0.00006 -0.00001 -0.00008 -0.00108 D21 3.13308 0.00000 0.00011 0.00010 0.00021 3.13329 D22 -0.00096 -0.00001 0.00028 0.00001 0.00029 -0.00067 D23 -3.13490 -0.00000 0.00010 -0.00010 0.00000 -3.13490 D24 0.00259 0.00000 -0.00038 -0.00001 -0.00039 0.00220 D25 3.13307 -0.00000 0.00056 -0.00058 -0.00002 3.13305 D26 -0.00762 -0.00004 0.00050 -0.00211 -0.00160 -0.00923 D27 -3.12308 -0.00003 0.00020 -0.00185 -0.00165 -3.12472 D28 0.01398 0.00000 -0.00034 0.00016 -0.00017 0.01381 D29 -3.14159 0.00001 -0.00054 0.00084 0.00030 -3.14129 D30 0.92533 0.00001 0.00104 -0.00037 0.00067 0.92600 D31 3.04170 0.00000 0.00115 -0.00047 0.00067 3.04237 D32 -1.12801 0.00001 0.00086 -0.00034 0.00052 -1.12749 D33 3.05411 0.00000 0.00065 -0.00002 0.00062 3.05473 D34 -1.11271 -0.00001 0.00075 -0.00013 0.00062 -1.11208 D35 1.00078 0.00000 0.00046 0.00001 0.00047 1.00124 D36 -1.14053 0.00000 0.00061 -0.00034 0.00027 -1.14025 D37 0.97584 -0.00001 0.00072 -0.00044 0.00027 0.97612 D38 3.08932 0.00000 0.00042 -0.00031 0.00012 3.08944 D39 -1.05556 -0.00000 0.00040 0.00048 0.00088 -1.05468 D40 1.07291 0.00001 0.00022 0.00035 0.00057 1.07348 D41 3.13717 0.00001 0.00033 0.00049 0.00082 3.13800 D42 3.11739 -0.00002 0.00035 0.00027 0.00062 3.11801 D43 -1.03733 -0.00001 0.00017 0.00014 0.00031 -1.03702 D44 1.02694 -0.00001 0.00029 0.00028 0.00057 1.02750 D45 1.01125 -0.00001 0.00053 0.00030 0.00082 1.01208 D46 3.13972 0.00001 0.00034 0.00017 0.00052 3.14023 D47 -1.07920 0.00001 0.00046 0.00031 0.00077 -1.07843 D48 -0.01202 -0.00001 -0.00080 0.00051 -0.00029 -0.01230 D49 -3.13792 -0.00001 -0.00092 -0.00003 -0.00095 -3.13887 D50 2.06896 0.00001 -0.00067 0.00066 -0.00001 2.06895 D51 -1.05694 0.00001 -0.00079 0.00012 -0.00067 -1.05762 D52 -2.11199 0.00001 -0.00093 0.00083 -0.00010 -2.11209 D53 1.04529 0.00001 -0.00105 0.00029 -0.00076 1.04453 D54 1.00629 -0.00002 -0.00048 0.00074 0.00026 1.00655 D55 3.10127 -0.00002 -0.00057 0.00075 0.00019 3.10146 D56 -1.09109 -0.00002 -0.00030 0.00048 0.00018 -1.09091 D57 -1.13228 0.00002 -0.00060 0.00158 0.00098 -1.13129 D58 0.96271 0.00002 -0.00069 0.00159 0.00090 0.96361 D59 3.05353 0.00002 -0.00042 0.00132 0.00090 3.05443 D60 3.08549 0.00001 -0.00069 0.00138 0.00069 3.08618 D61 -1.10270 0.00000 -0.00078 0.00139 0.00061 -1.10209 D62 0.98812 -0.00000 -0.00051 0.00112 0.00060 0.98872 D63 2.37258 0.00001 -0.00311 -0.00026 -0.00336 2.36922 D64 -0.79752 -0.00001 -0.00278 -0.00053 -0.00332 -0.80084 D65 -1.76099 -0.00002 -0.00301 -0.00099 -0.00400 -1.76499 D66 1.35209 -0.00003 -0.00268 -0.00127 -0.00396 1.34814 D67 0.31223 -0.00002 -0.00293 -0.00093 -0.00386 0.30838 D68 -2.85787 -0.00003 -0.00260 -0.00121 -0.00381 -2.86168 D69 -0.01380 0.00004 0.00002 0.00184 0.00185 -0.01195 D70 -3.14033 0.00003 0.00024 0.00111 0.00134 -3.13899 D71 3.10363 0.00001 -0.00014 0.00063 0.00049 3.10413 D72 -0.02289 0.00000 0.00008 -0.00010 -0.00002 -0.02291 D73 2.86719 0.00001 0.00062 0.00079 0.00141 2.86860 D74 -0.27539 0.00001 0.00046 0.00099 0.00145 -0.27394 D75 -0.29025 0.00002 0.00040 0.00156 0.00195 -0.28829 D76 2.85036 0.00002 0.00023 0.00176 0.00199 2.85235 D77 3.13065 -0.00000 -0.00019 0.00006 -0.00013 3.13052 D78 -0.02960 0.00000 -0.00022 0.00026 0.00004 -0.02956 D79 -0.00997 -0.00000 -0.00003 -0.00014 -0.00017 -0.01014 D80 3.11296 -0.00000 -0.00006 0.00006 0.00000 3.11297 D81 -3.13383 0.00000 0.00018 -0.00009 0.00009 -3.13373 D82 -0.00101 0.00000 0.00023 -0.00004 0.00020 -0.00081 D83 0.00681 0.00000 0.00002 0.00011 0.00013 0.00694 D84 3.13962 0.00000 0.00007 0.00016 0.00024 3.13985 D85 0.00635 0.00000 -0.00001 0.00006 0.00006 0.00641 D86 3.13847 0.00000 0.00003 0.00012 0.00014 3.13862 D87 -3.11681 -0.00000 0.00002 -0.00014 -0.00012 -3.11693 D88 0.01531 -0.00000 0.00005 -0.00008 -0.00003 0.01528 D89 3.13853 0.00000 0.00011 0.00007 0.00018 3.13872 D90 0.00052 0.00000 0.00005 0.00005 0.00010 0.00062 D91 0.00638 0.00000 0.00007 0.00002 0.00010 0.00648 D92 -3.13163 0.00000 0.00002 -0.00000 0.00001 -3.13162 D93 3.14154 -0.00000 -0.00012 -0.00010 -0.00022 3.14132 D94 0.00370 -0.00000 -0.00013 -0.00002 -0.00016 0.00355 D95 -0.00364 -0.00000 -0.00006 -0.00008 -0.00014 -0.00377 D96 -3.14147 -0.00000 -0.00007 0.00000 -0.00007 -3.14155 D97 -0.00009 0.00000 0.00002 -0.00000 0.00002 -0.00007 D98 -3.13286 -0.00000 -0.00003 -0.00006 -0.00008 -3.13295 D99 3.13773 -0.00000 0.00004 -0.00008 -0.00004 3.13769 D100 0.00496 -0.00000 -0.00001 -0.00014 -0.00015 0.00481 D101 -3.12637 -0.00000 -0.00015 -0.00025 -0.00041 -3.12678 D102 0.01522 -0.00000 -0.00039 0.00004 -0.00035 0.01487 D103 0.00039 -0.00000 -0.00004 0.00025 0.00022 0.00061 D104 -3.14120 0.00000 -0.00027 0.00055 0.00028 -3.14093 D105 -0.01219 0.00000 -0.00001 0.00050 0.00049 -0.01170 D106 3.12645 0.00000 0.00016 0.00021 0.00037 3.12682 D107 -3.13858 0.00000 -0.00012 -0.00003 -0.00015 -3.13873 D108 0.00006 0.00000 0.00004 -0.00031 -0.00027 -0.00022 D109 3.14074 0.00000 0.00002 -0.00003 -0.00001 3.14072 D110 -0.00053 -0.00000 0.00005 -0.00012 -0.00007 -0.00060 D111 -0.00086 -0.00000 0.00026 -0.00033 -0.00007 -0.00093 D112 3.14107 -0.00000 0.00029 -0.00042 -0.00013 3.14093 D113 -3.14107 0.00000 -0.00003 -0.00006 -0.00010 -3.14116 D114 0.00061 -0.00000 0.00001 -0.00006 -0.00004 0.00057 D115 0.00019 0.00000 -0.00006 0.00003 -0.00004 0.00016 D116 -3.14131 0.00000 -0.00002 0.00003 0.00002 -3.14130 D117 0.00025 -0.00000 0.00006 -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 -3.14149 D120 0.00083 -0.00000 0.00006 -0.00007 -0.00001 0.00082 D121 3.13830 0.00000 0.00011 -0.00005 0.00005 3.13835 D122 -0.00038 -0.00000 -0.00006 0.00023 0.00017 -0.00021 D123 -0.00394 0.00000 0.00006 -0.00006 0.00000 -0.00394 D124 3.14056 -0.00000 -0.00010 0.00022 0.00012 3.14068 Item Value Threshold Converged? Maximum Force 0.000212 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.019224 0.000006 NO RMS Displacement 0.002982 0.000004 NO Predicted change in Energy=-9.636532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967741 7.966468 6.691383 2 9 0 -1.995340 10.815706 2.801334 3 9 0 2.385791 9.362407 -0.036791 4 8 0 1.079784 8.424235 4.478208 5 7 0 1.113601 11.200186 5.093041 6 7 0 2.122201 10.926157 5.945107 7 7 0 2.696106 12.616681 4.557843 8 7 0 -0.490206 7.381379 6.489286 9 7 0 3.769004 4.223608 11.972146 10 6 0 3.044287 11.800539 5.584791 11 6 0 1.472640 12.205141 4.275064 12 6 0 -0.109939 10.432194 5.116951 13 6 0 -0.055957 9.192660 4.183818 14 6 0 -1.354273 8.342862 4.377919 15 6 0 -1.368991 7.120179 3.453356 16 6 0 -1.477600 7.892013 5.806719 17 6 0 -2.186077 7.269722 8.047172 18 6 0 -0.865582 7.029477 7.767081 19 6 0 2.982851 4.700996 11.261222 20 6 0 0.123042 6.437818 8.678035 21 6 0 -0.113580 6.366197 10.058513 22 6 0 0.818016 5.795064 10.908785 23 6 0 2.016844 5.288111 10.387534 24 6 0 2.268825 5.361195 9.011251 25 6 0 1.327413 5.931603 8.169689 26 6 0 0.068258 9.647037 2.734749 27 6 0 1.184428 9.290162 1.977699 28 6 0 1.298982 9.721851 0.665539 29 6 0 0.335355 10.508628 0.055117 30 6 0 -0.783014 10.871493 0.798016 31 6 0 -0.895682 10.439698 2.109119 32 1 0 4.000875 11.853940 6.087353 33 1 0 0.820058 12.602427 3.510094 34 1 0 0.897063 7.978636 5.328668 35 1 0 -2.212340 8.978522 4.142499 36 1 0 -2.736458 7.058790 8.952923 37 1 0 -1.026621 6.775289 10.478412 38 1 0 0.627682 5.746516 11.975484 39 1 0 3.196557 4.968709 8.608739 40 1 0 1.517032 5.981833 7.103333 41 1 0 1.957161 8.675532 2.422290 42 1 0 0.458919 10.827335 -0.973738 43 1 0 -1.569696 11.484967 0.372891 44 1 0 -0.939959 11.084215 4.840150 45 1 0 -0.252215 10.106914 6.148954 46 1 0 -0.488127 6.499604 3.633893 47 1 0 -2.263496 6.518526 3.632954 48 1 0 -1.369243 7.429788 2.405372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918963 0.000000 3 F 8.710756 5.418611 0.000000 4 O 4.635747 4.241158 4.792811 0.000000 5 N 5.446924 3.881399 5.595630 2.843425 0.000000 6 N 5.934997 5.181664 6.188530 3.081889 1.348474 7 N 7.632538 5.323392 5.638906 4.493934 2.190255 8 N 2.553694 5.259374 7.401724 2.756239 4.370925 9 N 9.342334 12.680190 13.135262 9.002016 10.151153 10 C 7.215894 5.840837 6.162815 4.059954 2.080815 11 C 6.597115 4.016129 5.244718 3.806685 1.344593 12 C 4.089703 3.010631 5.825304 2.419779 1.444795 13 C 4.033598 2.882143 4.878984 1.402515 2.494938 14 C 2.845535 3.001924 5.875135 2.437480 3.842669 15 C 3.709047 3.804519 5.595274 2.957597 5.049583 16 C 1.734559 4.224734 7.157825 2.930599 4.262355 17 C 1.713072 6.334761 9.520071 4.973555 5.921429 18 C 2.540502 6.345906 8.770086 4.067737 5.335023 19 C 8.182683 11.564678 12.236435 7.968279 9.153144 20 C 3.979510 7.628175 9.466860 4.743391 6.042643 21 C 4.695175 8.718130 10.823091 6.066255 7.037708 22 C 6.069055 9.942463 11.618497 6.952222 7.945162 23 C 6.758788 10.207955 11.198328 6.755256 7.987498 24 C 6.292126 9.300422 9.893960 5.598617 7.126060 25 C 4.977390 7.982129 8.957505 4.461118 6.104871 26 C 5.262752 2.372479 3.624004 2.357557 3.011072 27 C 6.419617 3.621682 2.346628 2.648268 3.654937 28 C 7.589275 4.075623 1.342989 4.033398 4.671468 29 C 7.836647 3.614989 2.350863 4.945968 5.144375 30 C 6.924159 2.342249 3.607710 4.796134 4.706637 31 C 5.604234 1.352699 4.066146 3.684716 3.676867 32 H 8.002430 6.915955 6.805980 4.783826 3.122883 33 H 6.779391 3.408985 5.052687 4.296742 2.134987 34 H 4.098030 4.775184 5.737533 0.977358 3.237406 35 H 2.844590 2.284963 6.225483 3.355296 4.111107 36 H 2.447843 7.246083 10.599955 6.037484 6.846372 37 H 4.419100 8.729313 11.353732 6.569506 7.291261 38 H 6.765869 10.804719 12.667295 7.973940 8.794695 39 H 7.117681 9.740078 9.731758 5.786422 7.451855 40 H 4.921551 7.362763 7.947603 3.612174 5.606714 41 H 6.556110 4.510685 2.588938 2.249386 3.770728 42 H 8.870210 4.502743 2.595519 5.990332 6.113381 43 H 7.365983 2.554686 4.507658 5.765540 5.437003 44 H 4.154432 2.311427 6.148966 3.359443 2.072321 45 H 3.499974 3.840238 6.765856 2.719747 2.043441 46 H 4.201003 4.646890 5.470737 2.622102 5.175918 47 H 3.456368 4.385118 6.570431 3.940013 5.954375 48 H 4.605769 3.466010 4.878469 3.359064 5.253950 6 7 8 9 10 6 N 0.000000 7 N 2.260916 0.000000 8 N 4.436919 6.425842 0.000000 9 N 9.163042 11.250186 7.627197 0.000000 10 C 1.320838 1.357182 5.730595 9.936468 0.000000 11 C 2.201539 1.321438 5.658995 11.323570 2.085465 12 C 2.431520 3.599788 3.366806 10.029280 3.469926 13 C 3.294165 4.408817 2.963865 9.998993 4.286639 14 C 4.606014 5.890966 2.475668 10.044327 5.723583 15 C 5.734345 6.925059 3.171335 10.361414 6.776858 16 C 4.709962 6.426663 1.304451 8.888000 5.981077 17 C 6.029051 8.037481 2.305527 7.755464 7.344953 18 C 5.237418 7.362179 1.377498 6.858196 6.543126 19 C 8.231309 10.376685 6.482126 1.162475 9.090058 20 C 5.622341 7.859707 2.461097 5.389521 6.845480 21 C 6.535447 8.787506 3.729856 4.829817 7.714816 22 C 7.257211 9.507689 4.874403 3.508353 8.328680 23 C 7.178706 9.389070 5.085607 2.591183 8.156818 24 C 6.355434 8.523936 4.248964 3.508781 7.335333 25 C 5.525036 7.720688 2.868683 4.830869 6.638807 26 C 4.020103 4.364406 4.420592 11.333076 4.649415 27 C 4.392747 4.473035 5.177090 11.499520 4.772021 28 C 5.477397 5.047972 6.526487 12.812925 5.618369 29 C 6.169208 5.503778 7.201372 13.903489 6.291633 30 C 5.910652 5.411678 6.682604 13.775937 6.198757 31 C 4.905004 4.861733 5.357573 12.557005 5.427296 32 H 2.100103 2.150255 6.350996 9.638803 1.081887 33 H 3.230286 2.148846 6.152375 12.268139 3.145567 34 H 3.250976 5.034103 1.904800 8.153777 4.391254 35 H 5.082412 6.123851 3.320244 10.940249 6.138087 36 H 6.900003 8.928585 3.349510 7.712003 8.200336 37 H 6.906203 9.112283 4.070406 5.633857 8.110052 38 H 8.088740 10.319833 5.832736 3.491012 9.128643 39 H 6.613650 8.669007 4.889302 3.492188 7.472706 40 H 5.114104 7.203537 2.522853 5.645181 6.204500 41 H 4.183634 4.543048 4.919847 10.691219 4.577000 42 H 7.116648 6.229378 8.274792 14.905093 7.116569 43 H 6.707605 6.082078 7.444127 14.689172 6.967951 44 H 3.259254 3.955897 4.078348 10.959363 4.116046 45 H 2.520032 4.186068 2.756992 9.202883 3.748809 46 H 5.634705 6.957849 2.988445 9.634822 6.662122 47 H 6.633822 7.914580 3.470981 10.545133 7.738339 48 H 6.078199 6.932825 4.177727 11.322736 6.977924 11 12 13 14 15 11 C 0.000000 12 C 2.521244 0.000000 13 C 3.379346 1.552449 0.000000 14 C 4.787402 2.541623 1.563795 0.000000 15 C 5.882763 3.914359 2.559846 1.532967 0.000000 16 C 5.445453 2.966277 2.519238 1.503311 2.479081 17 C 7.209256 4.785162 4.812547 3.912409 4.668312 18 C 6.667006 4.378661 4.263171 3.667454 4.343947 19 C 10.363366 8.953439 8.916224 8.913681 9.260333 20 C 7.380351 5.356365 5.274389 4.929771 5.476226 21 C 8.370045 6.399327 6.519529 6.141309 6.765549 22 C 9.247912 7.477260 7.585029 7.339095 7.881773 23 C 9.246823 7.665758 7.617617 7.537334 7.931152 24 C 8.360919 6.821959 6.587020 6.594311 6.871530 25 C 7.385559 5.624990 5.332483 5.232889 5.561214 26 C 3.299811 2.514580 1.523709 2.534655 2.994510 27 C 3.722640 3.582530 2.532789 3.619866 3.661466 28 C 4.384695 4.722786 3.807124 4.766879 4.653891 29 C 4.688232 5.081957 4.350984 5.121718 5.092583 30 C 4.353901 4.393087 3.848474 4.419957 4.633202 31 C 3.662930 3.108778 2.562151 3.123216 3.612506 32 H 3.130448 4.456662 5.211884 6.627778 7.627705 33 H 1.081147 2.856010 3.584386 4.860528 5.903406 34 H 4.393713 2.660607 1.921662 2.470850 3.064106 35 H 4.899767 2.735472 2.167383 1.093510 2.153972 36 H 8.129194 5.743966 5.872210 4.948731 5.667361 37 H 8.614588 6.554275 6.812326 6.307191 7.041845 38 H 10.085845 8.339013 8.547124 8.269955 8.860041 39 H 8.609214 7.278404 6.928241 7.070700 7.214640 40 H 6.835982 5.137944 4.615980 4.609418 4.790334 41 H 4.015678 3.823606 2.724526 3.860148 3.813856 42 H 5.520497 6.129945 5.434854 6.172560 6.056684 43 H 5.000141 5.073985 4.697792 5.095045 5.346113 44 H 2.719639 1.091184 2.188656 2.810753 4.221474 45 H 3.299871 1.091367 2.176267 2.731845 4.175407 46 H 6.067031 4.219924 2.782398 2.168267 1.092533 47 H 6.834370 4.707107 3.511078 2.170221 1.092878 48 H 5.863109 4.237092 2.827598 2.173676 1.092761 16 17 18 19 20 16 C 0.000000 17 C 2.430805 0.000000 18 C 2.227454 1.371086 0.000000 19 C 7.734974 6.606535 5.695725 0.000000 20 C 3.594606 2.534183 1.468766 4.227046 0.000000 21 C 4.718731 3.026070 2.501222 3.715816 1.402441 22 C 5.974790 4.403183 3.772079 2.451063 2.423297 23 C 6.322603 5.202752 4.267025 1.428708 2.798339 24 C 5.541639 4.941465 3.762396 2.451137 2.423744 25 C 4.158717 3.761673 2.485286 3.716511 1.401848 26 C 3.860931 6.241433 5.748743 10.279053 6.754608 27 C 4.868532 7.230558 6.544477 10.510879 7.359137 28 C 6.122863 8.523326 7.897222 11.845375 8.738867 29 C 6.573766 8.984490 8.545240 12.896303 9.537886 30 C 5.869145 8.215327 7.958378 12.717527 9.086975 31 C 4.527866 6.853783 6.606289 11.477662 7.759091 32 H 6.766779 7.945711 7.055447 8.886502 7.147279 33 H 5.722038 7.619690 7.212565 11.277868 8.074395 34 H 2.423852 4.171160 3.154945 7.091448 3.767159 35 H 2.118955 4.262294 4.330141 9.796094 5.699146 36 H 3.489639 1.080646 2.215233 6.602873 2.939032 37 H 4.824434 2.738564 2.727977 4.581633 2.162630 38 H 6.862144 5.066462 4.646125 2.673968 3.406718 39 H 6.184235 5.880712 4.632075 2.674511 3.407283 40 H 3.781245 4.032680 2.686069 4.590993 2.151933 41 H 4.885268 7.126150 6.264516 9.745548 6.892438 42 H 7.638116 10.051340 9.621847 13.913897 10.608364 43 H 6.514928 8.777403 8.661479 13.612631 9.864811 44 H 3.378382 5.136940 5.001335 9.867325 6.119504 45 H 2.554306 3.923355 3.530605 8.113255 4.472061 46 H 2.763881 4.790944 4.184075 8.570814 5.081409 47 H 2.688746 4.478348 4.393886 9.434938 5.581659 48 H 3.434320 5.702871 5.400171 10.237828 6.523589 21 22 23 24 25 21 C 0.000000 22 C 1.384567 0.000000 23 C 2.410234 1.402103 0.000000 24 C 2.789738 2.427699 1.401067 0.000000 25 C 2.415158 2.789404 2.410027 1.385586 0.000000 26 C 8.027110 9.067232 9.020107 7.912358 6.702872 27 C 8.691027 9.597617 9.350649 8.129178 7.045644 28 C 10.073912 10.980668 10.709368 9.466088 8.407084 29 C 10.836476 11.842835 11.697864 10.509362 9.369077 30 C 10.320012 11.426333 11.444309 10.350572 9.121293 31 C 8.966491 10.096708 10.176139 9.134808 7.873727 32 H 7.925539 8.371784 8.095557 7.328363 6.823313 33 H 9.090877 10.053896 10.110920 9.208534 8.152861 34 H 5.098313 5.992657 5.838232 4.721667 3.528023 35 H 6.799136 8.068462 8.396760 7.541262 6.166994 36 H 2.929420 4.249316 5.271365 5.285649 4.289411 37 H 1.085042 2.132780 3.388604 3.874557 3.403452 38 H 2.146683 1.084634 2.159049 3.410059 3.874010 39 H 3.874510 3.410356 2.158205 1.084780 2.147936 40 H 3.397016 3.873624 3.393675 2.142553 1.084248 41 H 8.242142 9.034121 8.655824 7.382166 6.399869 42 H 11.913861 12.909185 12.735329 11.526250 10.407917 43 H 11.051396 12.209882 12.310864 11.263041 10.001158 44 H 7.083354 8.239777 8.550495 7.774788 6.540353 45 H 5.412655 6.511024 6.806985 6.088533 4.900186 46 H 6.436912 7.424718 7.304400 6.149206 4.918563 47 H 6.777400 7.934533 8.090709 7.127932 5.815588 48 H 7.828058 8.931095 8.931253 7.819990 6.537879 26 27 28 29 30 26 C 0.000000 27 C 1.395105 0.000000 28 C 2.408715 1.386089 0.000000 29 C 2.827385 2.429384 1.385716 0.000000 30 C 2.444360 2.786232 2.382003 1.390798 0.000000 31 C 1.396031 2.380243 2.723192 2.395647 1.384967 32 H 5.619239 5.603087 6.422000 7.185664 7.199158 33 H 3.146537 3.667711 4.076589 4.068882 3.594627 34 H 3.193571 3.609941 4.994508 5.875944 5.631882 35 H 2.762209 4.039988 4.997116 5.053579 4.100230 36 H 7.295968 8.306992 9.594655 10.025386 9.211686 37 H 8.331267 9.136489 10.506338 11.155172 10.514195 38 H 10.045805 10.621821 12.007031 12.839716 12.377045 39 H 8.134910 8.166658 9.449210 10.584971 10.568219 40 H 5.883638 6.109647 7.448522 8.459644 8.303976 41 H 2.146953 1.082842 2.148059 3.404996 3.868988 42 H 3.911342 3.405913 2.148262 1.084152 2.164130 43 H 3.411635 3.870113 3.379872 2.164125 1.084412 44 H 2.741294 3.990648 4.929125 4.985405 4.050769 45 H 3.459912 4.486691 5.711596 6.135264 5.431286 46 H 3.320295 3.650703 4.731571 5.436729 5.219442 47 H 4.003927 4.723347 5.635433 5.956161 5.401576 48 H 2.662911 3.188280 3.924284 4.231856 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.465500 0.000000 33 H 3.095786 4.161742 0.000000 34 H 4.431282 5.022672 4.969164 0.000000 35 H 2.829003 7.117199 4.767396 3.474932 0.000000 36 H 7.852175 8.751949 8.544303 5.213810 5.205790 37 H 9.137292 8.387479 9.269478 5.627474 6.812044 38 H 11.031398 9.129575 10.895107 7.016771 8.936847 39 H 9.429909 7.376362 9.482488 5.010608 8.079731 40 H 7.115892 6.456263 7.565013 2.742448 5.626268 41 H 3.368837 5.264193 4.230464 3.171199 4.520581 42 H 3.389574 7.966076 4.835919 6.930179 6.060496 43 H 2.135737 7.988897 4.098986 6.552785 4.572221 44 H 2.806402 5.153623 2.677999 3.641143 2.557266 45 H 4.104274 4.598333 3.786943 2.554071 3.023445 46 H 4.244452 7.405371 6.242686 2.641695 3.062128 47 H 4.423639 8.586795 6.821822 3.872531 2.512734 48 H 3.061304 7.871993 5.724478 3.739390 2.475278 36 37 38 39 40 36 H 0.000000 37 H 2.308902 0.000000 38 H 4.709073 2.456892 0.000000 39 H 6.299807 4.959299 4.305702 0.000000 40 H 4.761617 4.300104 4.958242 2.472543 0.000000 41 H 8.203236 8.798578 10.080187 7.317704 5.418662 42 H 11.088326 12.238367 13.911346 11.560364 9.478269 43 H 9.724676 11.162327 13.129298 11.532908 9.225575 44 H 6.028794 7.096784 9.047736 8.289297 6.098615 45 H 4.829572 5.517575 7.330467 6.659258 4.588831 46 H 5.801704 6.871202 8.449516 6.377275 4.040516 47 H 5.368207 6.961040 8.862996 7.548016 5.159841 48 H 6.699055 8.106771 9.920088 8.086112 5.700702 41 42 43 44 45 41 H 0.000000 42 H 4.290453 0.000000 43 H 4.952947 2.522136 0.000000 44 H 4.476729 5.985327 4.529191 0.000000 45 H 4.562699 7.194266 6.082573 1.772308 0.000000 46 H 3.490283 6.391902 6.054566 4.762129 4.403848 47 H 4.892067 6.870153 5.981213 4.904547 4.822037 48 H 3.552060 5.128732 4.540445 4.412172 4.735944 46 47 48 46 H 0.000000 47 H 1.775470 0.000000 48 H 1.775070 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302549 0.0724918 0.0656547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0623111117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.001771 0.001081 -0.001248 Rot= 1.000000 -0.000038 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2788 368. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140089 A.U. after 8 cycles NFock= 8 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 -0.000005659 0.000121505 0.000036103 2 9 0.000014099 0.000010266 -0.000011562 3 9 0.000029523 -0.000008843 -0.000016288 4 8 0.000002160 0.000018671 -0.000004698 5 7 -0.000120640 0.000062923 -0.000049643 6 7 0.000032797 0.000081687 -0.000044495 7 7 0.000015924 0.000011873 0.000072323 8 7 -0.000071987 0.000040819 0.000007274 9 7 -0.000012991 -0.000028960 0.000004966 10 6 0.000123183 -0.000043947 0.000038461 11 6 -0.000049131 -0.000102535 -0.000008936 12 6 0.000006833 -0.000074864 -0.000019689 13 6 -0.000029376 0.000076018 -0.000042526 14 6 -0.000048997 -0.000047767 0.000003003 15 6 0.000045472 0.000009119 -0.000006376 16 6 0.000083813 -0.000079428 -0.000048558 17 6 -0.000009943 -0.000079704 -0.000058015 18 6 0.000033415 0.000020059 0.000058793 19 6 0.000044460 0.000039999 0.000002660 20 6 0.000005107 0.000008353 0.000017159 21 6 0.000004781 -0.000008059 -0.000066284 22 6 0.000059798 -0.000029723 -0.000012098 23 6 -0.000047983 -0.000007846 0.000012308 24 6 0.000002998 -0.000016780 0.000037109 25 6 -0.000042211 0.000028848 0.000015689 26 6 -0.000007108 -0.000038076 0.000027423 27 6 0.000005219 0.000014451 -0.000008420 28 6 -0.000041976 0.000011312 0.000061862 29 6 0.000001446 -0.000009516 -0.000013492 30 6 0.000007425 0.000001022 -0.000021337 31 6 0.000000487 0.000017965 0.000054935 32 1 0.000015063 0.000009442 0.000001667 33 1 -0.000019168 0.000000820 0.000002067 34 1 0.000001134 -0.000008343 -0.000010416 35 1 0.000001920 -0.000015766 0.000004880 36 1 0.000009293 -0.000005539 -0.000007662 37 1 -0.000001045 -0.000003179 -0.000004101 38 1 0.000010976 -0.000004055 -0.000010687 39 1 -0.000013408 0.000002866 0.000014235 40 1 -0.000015783 0.000009197 -0.000001848 41 1 0.000009339 -0.000004635 -0.000009817 42 1 -0.000001573 0.000002196 0.000003080 43 1 0.000002182 0.000001174 0.000001692 44 1 0.000001301 0.000008522 -0.000022478 45 1 0.000008420 0.000015934 0.000017778 46 1 -0.000017279 -0.000001784 -0.000008341 47 1 -0.000020431 -0.000010327 0.000000056 48 1 -0.000001878 0.000004638 0.000012244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123183 RMS 0.000035668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100628 RMS 0.000022180 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= -6.32D-07 DEPred=-9.64D-07 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.39D-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 0.00663 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 0.02147 0.02164 0.02183 0.02183 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02254 0.02262 0.02269 0.02276 Eigenvalues --- 0.02386 0.02483 0.02502 0.02706 0.03142 Eigenvalues --- 0.04116 0.04491 0.04674 0.05131 0.05429 Eigenvalues --- 0.05572 0.05627 0.05900 0.05991 0.06390 Eigenvalues --- 0.06877 0.08280 0.08569 0.09605 0.12752 Eigenvalues --- 0.15626 0.15763 0.15842 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16026 0.16201 0.16922 0.18180 Eigenvalues --- 0.18892 0.19291 0.21289 0.22028 0.22060 Eigenvalues --- 0.22396 0.22888 0.23015 0.23421 0.23664 Eigenvalues --- 0.23929 0.24597 0.24889 0.24899 0.24978 Eigenvalues --- 0.25021 0.25121 0.25208 0.25822 0.26217 Eigenvalues --- 0.27714 0.27852 0.29298 0.30065 0.30690 Eigenvalues --- 0.31495 0.33011 0.33739 0.34378 0.34468 Eigenvalues --- 0.34526 0.34592 0.34711 0.34791 0.35329 Eigenvalues --- 0.35419 0.35451 0.35483 0.35489 0.35506 Eigenvalues --- 0.35668 0.35824 0.35889 0.35993 0.36240 Eigenvalues --- 0.38920 0.40206 0.41001 0.41728 0.42451 Eigenvalues --- 0.43017 0.43122 0.45503 0.46356 0.46713 Eigenvalues --- 0.46867 0.46960 0.47222 0.47483 0.47716 Eigenvalues --- 0.47871 0.48129 0.50285 0.50769 0.52298 Eigenvalues --- 0.52875 0.53973 0.54484 0.56805 0.60034 Eigenvalues --- 0.63211 0.66085 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=-1.19155669D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91697 0.56606 -0.14099 -0.74271 0.23587 RFO-DIIS coefs: 0.54047 -0.06399 -0.17659 -0.10713 -0.02796 Iteration 1 RMS(Cart)= 0.00313164 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000343 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 3.27784 0.00002 -0.00002 0.00010 0.00008 3.27792 R2 3.23724 0.00001 0.00005 0.00001 0.00006 3.23729 R3 2.55623 -0.00001 0.00012 -0.00011 0.00002 2.55625 R4 2.53788 0.00004 -0.00009 0.00013 0.00003 2.53791 R5 2.65037 -0.00001 -0.00030 0.00025 -0.00005 2.65032 R6 1.84694 -0.00001 -0.00026 0.00006 -0.00021 1.84673 R7 2.54825 0.00007 0.00011 -0.00006 0.00004 2.54829 R8 2.54091 -0.00008 0.00001 -0.00006 -0.00004 2.54087 R9 2.73027 0.00001 -0.00014 0.00013 -0.00002 2.73025 R10 2.49602 -0.00000 0.00005 -0.00005 -0.00001 2.49602 R11 2.56470 -0.00001 -0.00011 0.00011 -0.00000 2.56470 R12 2.49716 0.00010 0.00005 -0.00000 0.00005 2.49720 R13 2.46505 -0.00003 -0.00006 -0.00000 -0.00006 2.46499 R14 2.60309 0.00002 -0.00002 0.00004 0.00002 2.60311 R15 2.19676 0.00001 -0.00007 0.00008 0.00000 2.19676 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 -0.00002 -0.00013 2.93358 R19 2.06204 0.00001 0.00009 -0.00007 0.00002 2.06206 R20 2.06238 0.00001 0.00010 -0.00006 0.00004 2.06242 R21 2.95515 0.00003 -0.00022 0.00021 -0.00001 2.95513 R22 2.87939 -0.00006 0.00011 -0.00027 -0.00016 2.87923 R23 2.89689 0.00000 -0.00002 0.00000 -0.00001 2.89688 R24 2.84085 -0.00000 0.00003 -0.00011 -0.00007 2.84077 R25 2.06644 -0.00001 0.00008 -0.00008 -0.00000 2.06643 R26 2.06459 -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 2.04213 -0.00001 0.00001 -0.00003 -0.00002 2.04211 R31 2.77557 0.00001 -0.00006 0.00010 0.00004 2.77561 R32 2.69987 0.00002 0.00013 -0.00010 0.00003 2.69990 R33 2.65023 -0.00004 -0.00008 0.00002 -0.00006 2.65017 R34 2.64911 -0.00005 -0.00010 0.00005 -0.00005 2.64906 R35 2.61645 0.00004 -0.00004 0.00008 0.00005 2.61650 R36 2.05043 -0.00000 0.00004 -0.00004 -0.00001 2.05043 R37 2.64959 -0.00006 -0.00005 -0.00003 -0.00008 2.64951 R38 2.04966 -0.00001 0.00003 -0.00004 -0.00002 2.04964 R39 2.64763 -0.00003 -0.00006 0.00001 -0.00004 2.64759 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 2.63637 -0.00000 -0.00004 0.00004 -0.00000 2.63636 R44 2.63812 -0.00001 0.00006 -0.00011 -0.00005 2.63807 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 2.61862 -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 -0.00003 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 1.56494 A2 1.85569 0.00001 -0.00006 0.00028 0.00022 1.85591 A3 1.91406 -0.00005 -0.00029 0.00022 -0.00007 1.91399 A4 2.11173 0.00004 0.00045 -0.00035 0.00010 2.11183 A5 2.25685 0.00001 -0.00014 0.00011 -0.00003 2.25682 A6 1.78775 0.00009 0.00048 -0.00036 0.00012 1.78787 A7 1.78459 0.00005 0.00040 -0.00033 0.00008 1.78467 A8 1.95964 0.00004 0.00004 0.00004 0.00007 1.95971 A9 2.01021 -0.00009 -0.00053 0.00041 -0.00013 2.01008 A10 2.12141 0.00006 0.00029 -0.00019 0.00009 2.12151 A11 2.15154 0.00004 0.00024 -0.00021 0.00003 2.15157 A12 1.92817 0.00000 -0.00006 0.00006 0.00000 1.92817 A13 2.14588 -0.00002 0.00011 -0.00012 -0.00001 2.14588 A14 2.20908 0.00001 -0.00005 0.00005 0.00000 2.20909 A15 1.96603 0.00001 0.00010 -0.00007 0.00003 1.96606 A16 1.89901 -0.00001 -0.00018 -0.00008 -0.00026 1.89875 A17 1.85926 -0.00001 0.00013 -0.00001 0.00012 1.85938 A18 1.92951 -0.00001 -0.00015 0.00002 -0.00013 1.92938 A19 1.91233 0.00002 -0.00001 0.00018 0.00016 1.91250 A20 1.89526 0.00001 0.00012 -0.00004 0.00008 1.89535 A21 1.91713 0.00001 0.00006 -0.00004 0.00002 1.91715 A22 1.92679 -0.00001 -0.00000 0.00002 0.00002 1.92681 A23 1.87233 -0.00002 -0.00027 0.00013 -0.00014 1.87219 A24 1.90754 0.00000 -0.00002 0.00007 0.00004 1.90758 A25 1.91385 -0.00002 0.00028 -0.00025 0.00003 1.91388 A26 1.92599 0.00003 -0.00005 0.00007 0.00002 1.92601 A27 1.94608 0.00001 0.00007 -0.00005 0.00002 1.94610 A28 1.92736 -0.00001 0.00054 -0.00064 -0.00010 1.92726 A29 1.88479 0.00000 -0.00046 0.00046 -0.00000 1.88479 A30 1.91053 0.00001 -0.00039 0.00044 0.00005 1.91058 A31 1.90315 -0.00001 0.00003 -0.00008 -0.00005 1.90309 A32 1.89081 -0.00000 0.00021 -0.00013 0.00008 1.89088 A33 1.92372 0.00002 -0.00018 0.00031 0.00013 1.92384 A34 1.92606 -0.00000 0.00004 -0.00010 -0.00006 1.92599 A35 1.93096 -0.00001 0.00019 -0.00020 -0.00002 1.93094 A36 1.89658 -0.00001 -0.00006 0.00001 -0.00005 1.89653 A37 1.89610 -0.00000 -0.00009 0.00009 -0.00000 1.89610 A38 1.88956 0.00000 0.00011 -0.00010 0.00000 1.88956 A39 1.98254 -0.00002 -0.00009 0.00008 -0.00001 1.98254 A40 2.14402 -0.00005 0.00016 -0.00022 -0.00006 2.14397 A41 2.15631 0.00006 -0.00007 0.00016 0.00008 2.15639 A42 1.92735 0.00002 -0.00017 0.00023 0.00006 1.92741 A43 2.10638 -0.00000 0.00008 -0.00006 0.00002 2.10640 A44 2.24918 -0.00002 0.00010 -0.00014 -0.00005 2.24913 A45 1.99017 -0.00004 0.00010 -0.00018 -0.00008 1.99009 A46 2.08841 0.00002 -0.00012 0.00014 0.00002 2.08844 A47 2.20452 0.00002 0.00001 0.00004 0.00005 2.20456 A48 2.11474 0.00003 0.00009 0.00006 0.00014 2.11488 A49 2.09305 -0.00001 -0.00007 0.00001 -0.00006 2.09299 A50 2.07540 -0.00003 -0.00002 -0.00006 -0.00008 2.07531 A51 2.10835 0.00002 0.00001 0.00004 0.00005 2.10839 A52 2.09861 -0.00001 -0.00003 0.00001 -0.00003 2.09859 A53 2.07608 -0.00000 0.00002 -0.00004 -0.00002 2.07606 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0.00001 -0.00064 0.00112 0.00047 -1.10162 D62 0.98872 -0.00000 -0.00037 0.00079 0.00042 0.98915 D63 2.36922 -0.00003 -0.00327 -0.00023 -0.00350 2.36572 D64 -0.80084 -0.00001 -0.00311 0.00058 -0.00253 -0.80337 D65 -1.76499 -0.00002 -0.00308 -0.00042 -0.00350 -1.76849 D66 1.34814 0.00000 -0.00292 0.00039 -0.00253 1.34561 D67 0.30838 -0.00002 -0.00315 -0.00034 -0.00349 0.30489 D68 -2.86168 0.00000 -0.00299 0.00048 -0.00252 -2.86420 D69 -0.01195 -0.00005 -0.00051 -0.00068 -0.00120 -0.01315 D70 -3.13899 -0.00004 0.00004 -0.00070 -0.00066 -3.13965 D71 3.10413 -0.00000 -0.00014 0.00016 0.00002 3.10415 D72 -0.02291 0.00001 0.00042 0.00015 0.00056 -0.02235 D73 2.86860 0.00002 0.00108 0.00091 0.00199 2.87058 D74 -0.27394 0.00002 0.00086 0.00104 0.00190 -0.27205 D75 -0.28829 0.00001 0.00050 0.00092 0.00142 -0.28688 D76 2.85235 0.00000 0.00028 0.00105 0.00133 2.85368 D77 3.13052 0.00000 -0.00025 0.00020 -0.00005 3.13047 D78 -0.02956 0.00000 -0.00025 0.00023 -0.00002 -0.02958 D79 -0.01014 0.00000 -0.00003 0.00007 0.00004 -0.01009 D80 3.11297 0.00000 -0.00004 0.00010 0.00007 3.11303 D81 -3.13373 0.00000 0.00024 -0.00014 0.00010 -3.13363 D82 -0.00081 0.00000 0.00032 -0.00012 0.00019 -0.00062 D83 0.00694 -0.00000 0.00002 -0.00001 0.00001 0.00695 D84 3.13985 -0.00000 0.00010 0.00000 0.00010 3.13996 D85 0.00641 -0.00000 -0.00001 -0.00005 -0.00006 0.00634 D86 3.13862 -0.00000 0.00003 -0.00007 -0.00005 3.13857 D87 -3.11693 -0.00000 -0.00001 -0.00008 -0.00009 -3.11702 D88 0.01528 -0.00000 0.00003 -0.00010 -0.00007 0.01521 D89 3.13872 -0.00000 0.00013 -0.00011 0.00002 3.13873 D90 0.00062 -0.00000 0.00006 -0.00003 0.00003 0.00065 D91 0.00648 -0.00000 0.00009 -0.00009 -0.00000 0.00648 D92 -3.13162 -0.00000 0.00002 -0.00001 0.00001 -3.13161 D93 3.14132 0.00000 -0.00013 0.00017 0.00004 3.14136 D94 0.00355 0.00000 -0.00013 0.00010 -0.00004 0.00351 D95 -0.00377 0.00000 -0.00006 0.00009 0.00003 -0.00375 D96 -3.14155 0.00000 -0.00006 0.00001 -0.00005 3.14159 D97 -0.00007 -0.00000 0.00002 -0.00007 -0.00005 -0.00012 D98 -3.13295 -0.00000 -0.00005 -0.00008 -0.00014 -3.13308 D99 3.13769 0.00000 0.00002 0.00001 0.00003 3.13772 D100 0.00481 0.00000 -0.00005 -0.00001 -0.00006 0.00475 D101 -3.12678 0.00000 -0.00020 0.00013 -0.00007 -3.12685 D102 0.01487 0.00001 -0.00044 0.00039 -0.00005 0.01482 D103 0.00061 -0.00001 -0.00000 -0.00017 -0.00017 0.00043 D104 -3.14093 -0.00001 -0.00024 0.00009 -0.00015 -3.14108 D105 -0.01170 0.00000 0.00024 -0.00034 -0.00009 -0.01179 D106 3.12682 -0.00000 0.00018 0.00000 0.00019 3.12700 D107 -3.13873 0.00001 0.00004 -0.00003 0.00001 -3.13872 D108 -0.00022 0.00001 -0.00002 0.00031 0.00029 0.00007 D109 3.14072 0.00000 -0.00003 0.00005 0.00002 3.14074 D110 -0.00060 0.00000 0.00008 -0.00015 -0.00006 -0.00066 D111 -0.00093 -0.00000 0.00021 -0.00021 0.00000 -0.00093 D112 3.14093 -0.00000 0.00032 -0.00041 -0.00009 3.14085 D113 -3.14116 0.00000 -0.00002 0.00013 0.00011 -3.14105 D114 0.00057 -0.00000 0.00006 -0.00008 -0.00002 0.00054 D115 0.00016 0.00001 -0.00014 0.00034 0.00020 0.00036 D116 -3.14130 0.00000 -0.00005 0.00012 0.00007 -3.14123 D117 0.00024 -0.00000 0.00011 -0.00020 -0.00009 0.00016 D118 -3.14064 -0.00001 0.00011 -0.00021 -0.00010 -3.14074 D119 -3.14149 0.00000 0.00003 0.00002 0.00005 -3.14144 D120 0.00082 -0.00000 0.00002 0.00001 0.00003 0.00085 D121 3.13835 -0.00001 -0.00009 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 -0.00015 3.14054 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.015171 0.000006 NO RMS Displacement 0.003132 0.000004 NO Predicted change in Energy=-5.744717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965720 7.972092 6.693670 2 9 0 -1.994914 10.815038 2.800770 3 9 0 2.387027 9.361262 -0.035866 4 8 0 1.080825 8.425812 4.479347 5 7 0 1.112304 11.203149 5.091135 6 7 0 2.122744 10.930326 5.941441 7 7 0 2.691856 12.622216 4.554022 8 7 0 -0.489696 7.381095 6.490147 9 7 0 3.766204 4.215579 11.971287 10 6 0 3.043080 11.806045 5.579911 11 6 0 1.468591 12.208856 4.272916 12 6 0 -0.110104 10.433426 5.116717 13 6 0 -0.055295 9.193409 4.184385 14 6 0 -1.353161 8.342990 4.378731 15 6 0 -1.366959 7.119666 3.455012 16 6 0 -1.476473 7.893138 5.807806 17 6 0 -2.184988 7.273028 8.048839 18 6 0 -0.865008 7.030465 7.768321 19 6 0 2.980959 4.695032 11.260748 20 6 0 0.122942 6.437093 8.678927 21 6 0 -0.113834 6.364285 10.059284 22 6 0 0.817174 5.791471 10.909108 23 6 0 2.015556 5.283901 10.387545 24 6 0 2.267682 5.358114 9.011372 25 6 0 1.326887 5.930261 8.170264 26 6 0 0.069020 9.646906 2.735138 27 6 0 1.185424 9.289944 1.978479 28 6 0 1.299979 9.720807 0.666074 29 6 0 0.336117 10.506758 0.054953 30 6 0 -0.782399 10.869824 0.797523 31 6 0 -0.895021 10.438955 2.108949 32 1 0 4.000407 11.860699 6.080942 33 1 0 0.814164 12.605526 3.509189 34 1 0 0.897968 7.979575 5.329318 35 1 0 -2.211535 8.977975 4.142610 36 1 0 -2.735275 7.063489 8.954958 37 1 0 -1.026559 6.773744 10.479504 38 1 0 0.626711 5.742065 11.975735 39 1 0 3.195099 4.965189 8.608601 40 1 0 1.516610 5.981519 7.103979 41 1 0 1.958363 8.675881 2.423504 42 1 0 0.459678 10.824779 -0.974113 43 1 0 -1.569251 11.482756 0.371937 44 1 0 -0.941108 11.084217 4.839941 45 1 0 -0.251193 10.108800 6.149110 46 1 0 -0.486108 6.499362 3.636457 47 1 0 -2.261453 6.517929 3.634511 48 1 0 -1.366676 7.428564 2.406827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917263 0.000000 3 F 8.710244 5.418614 0.000000 4 O 4.635042 4.241013 4.792534 0.000000 5 N 5.444092 3.879588 5.594962 2.844095 0.000000 6 N 5.933757 5.179982 6.185467 3.081543 1.348497 7 N 7.629543 5.320300 5.638600 4.495643 2.190257 8 N 2.553702 5.260147 7.401719 2.757043 4.373984 9 N 9.342561 12.682339 13.135902 9.003693 10.159027 10 C 7.214245 5.838416 6.159896 4.060500 2.080933 11 C 6.593432 4.013204 5.245752 3.808464 1.344570 12 C 4.086501 3.010274 5.825317 2.419724 1.444787 13 C 4.032208 2.882046 4.878896 1.402489 2.494903 14 C 2.845497 3.002137 5.874909 2.437472 3.842726 15 C 3.711007 3.805014 5.594944 2.957520 5.049602 16 C 1.734602 4.224754 7.157551 2.930583 4.262811 17 C 1.713102 6.334366 9.519795 4.973501 5.921655 18 C 2.540576 6.346356 8.770044 4.068243 5.337450 19 C 8.182929 11.566547 12.236828 7.969732 9.160327 20 C 3.979611 7.629184 9.467020 4.744367 6.047015 21 C 4.695280 8.719730 10.823504 6.067355 7.042764 22 C 6.069210 9.944305 11.618963 6.953495 7.951237 23 C 6.759009 10.209628 11.198677 6.756636 7.994081 24 C 6.292307 9.301576 9.894036 5.599880 7.132152 25 C 4.977538 7.982911 8.957468 4.462196 6.109864 26 C 5.261619 2.372480 3.623977 2.357347 3.010159 27 C 6.418860 3.621688 2.346598 2.648019 3.654357 28 C 7.588551 4.075609 1.343007 4.033125 4.670516 29 C 7.835766 3.615004 2.350881 4.945725 5.143010 30 C 6.923026 2.342262 3.607708 4.795897 4.704902 31 C 5.602934 1.352708 4.066140 3.684494 3.675157 32 H 8.001477 6.913523 6.801876 4.784090 3.123016 33 H 6.774744 3.405675 5.056339 4.299107 2.134970 34 H 4.097511 4.775162 5.736859 0.977248 3.239460 35 H 2.844029 2.285226 6.225218 3.355280 4.110840 36 H 2.447874 7.245432 10.599654 6.037353 6.846151 37 H 4.419155 8.731136 11.354331 6.570562 7.295814 38 H 6.766003 10.806848 12.667907 7.975246 8.800964 39 H 7.117873 9.741040 9.731662 5.787642 7.458066 40 H 4.921587 7.362833 7.947181 3.612917 5.610742 41 H 6.555626 4.510734 2.588822 2.249245 3.770829 42 H 8.869389 4.502761 2.595547 5.990083 6.111981 43 H 7.364727 2.554656 4.507680 5.765295 5.435048 44 H 4.149781 2.311100 6.149679 3.359368 2.072135 45 H 3.497246 3.840666 6.765570 2.719343 2.043535 46 H 4.202851 4.647571 5.470953 2.622394 5.176545 47 H 3.459629 4.385352 6.569976 3.940125 5.954434 48 H 4.607536 3.466710 4.877741 3.358587 5.253413 6 7 8 9 10 6 N 0.000000 7 N 2.260821 0.000000 8 N 4.441054 6.429635 0.000000 9 N 9.173212 11.262397 7.627325 0.000000 10 C 1.320835 1.357181 5.734912 9.949260 0.000000 11 C 2.201484 1.321463 5.662003 11.332979 2.085547 12 C 2.431603 3.599779 3.368549 10.033569 3.470043 13 C 3.293628 4.409103 2.964747 10.000925 4.286408 14 C 4.606331 5.891066 2.475659 10.044418 5.723855 15 C 5.734238 6.925306 3.170171 10.359056 6.776857 16 C 4.711341 6.427373 1.304418 8.888116 5.982402 17 C 6.031045 8.038107 2.305474 7.755661 7.346873 18 C 5.241475 7.365506 1.377508 6.858327 6.547400 19 C 8.240780 10.387685 6.482208 1.162476 9.101774 20 C 5.628693 7.865743 2.461143 5.389631 6.852500 21 C 6.542755 8.794402 3.730136 4.829844 7.722930 22 C 7.265676 9.516335 4.874631 3.508339 8.338471 23 C 7.187589 9.398843 5.085688 2.591200 8.167467 24 C 6.363570 8.533175 4.248784 3.508854 7.345202 25 C 5.531879 7.728040 2.868395 4.830960 6.646810 26 C 4.018125 4.363494 4.421104 11.334679 4.647542 27 C 4.390272 4.472895 5.177343 11.500688 4.769901 28 C 5.474430 5.046943 6.526639 12.813963 5.615373 29 C 6.166214 5.501481 7.201629 13.904800 6.288160 30 C 5.907911 5.408568 6.683029 13.777582 6.195323 31 C 4.902688 4.859084 5.358142 12.558787 5.424495 32 H 2.100160 2.150279 6.355732 9.653957 1.081894 33 H 3.230252 2.148879 6.154741 12.276516 3.145651 34 H 3.252953 5.037185 1.905601 8.155379 4.393879 35 H 5.082661 6.123152 3.320494 10.940839 6.137979 36 H 6.901743 8.928686 3.349446 7.712203 8.201961 37 H 6.912981 9.118255 4.070880 5.633845 8.117391 38 H 8.097460 10.328752 5.833049 3.490930 9.138778 39 H 6.621672 8.678878 4.888984 3.492239 7.482873 40 H 5.119529 7.209878 2.522076 5.645344 6.211119 41 H 4.181558 4.544301 4.920067 10.692182 4.575745 42 H 7.113496 6.226851 8.274989 14.906308 7.112811 43 H 6.704878 6.078260 7.444566 14.690945 6.964273 44 H 3.259475 3.955455 4.079223 10.963260 4.116108 45 H 2.520637 4.186060 2.759268 9.206915 3.749248 46 H 5.634936 6.959218 2.986807 9.631575 6.662812 47 H 6.634181 7.914739 3.469703 10.542073 7.738658 48 H 6.077161 6.932254 4.176704 11.320276 6.976873 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379791 1.552382 0.000000 14 C 4.787317 2.541601 1.563790 0.000000 15 C 5.882956 3.914327 2.559855 1.532961 0.000000 16 C 5.445615 2.966080 2.519117 1.503272 2.479091 17 C 7.208928 4.784412 4.812220 3.912345 4.668612 18 C 6.669278 4.379614 4.263632 3.667469 4.343333 19 C 10.371818 8.957285 8.917912 8.913717 9.258119 20 C 7.384914 5.358575 5.275411 4.929808 5.474943 21 C 8.375270 6.402100 6.520875 6.141651 6.764417 22 C 9.254524 7.480600 7.586586 7.339375 7.880234 23 C 9.254343 7.669268 7.619179 7.537382 7.929153 24 C 8.368045 6.825027 6.588287 6.594039 6.869266 25 C 7.391222 5.627396 5.333460 5.232556 5.559235 26 C 3.299568 2.514482 1.523624 2.534600 2.994528 27 C 3.723529 3.582525 2.532730 3.619716 3.661273 28 C 4.384989 4.722752 3.807024 4.766692 4.653673 29 C 4.687307 5.081924 4.350896 5.121583 5.092471 30 C 4.351818 4.392933 3.848360 4.419922 4.633319 31 C 3.660870 3.108504 2.562022 3.123279 3.612795 32 H 3.130537 4.456808 5.211534 6.628159 7.627681 33 H 1.081157 2.855947 3.585302 4.860310 5.903803 34 H 4.396409 2.661351 1.921712 2.470479 3.063064 35 H 4.898867 2.735550 2.167377 1.093510 2.153929 36 H 8.128272 5.742829 5.871731 4.948658 5.667879 37 H 8.619047 6.556878 6.813712 6.307823 7.041238 38 H 10.092649 8.342535 8.548804 8.270379 8.858625 39 H 8.616827 7.281430 6.929401 7.070219 7.212047 40 H 6.840830 5.139541 4.616401 4.608590 4.788038 41 H 4.017725 3.823731 2.724584 3.860042 3.813605 42 H 5.519501 6.129928 5.434764 6.172406 6.056535 43 H 4.997334 5.073771 4.697652 5.095020 5.346291 44 H 2.719004 1.091193 2.188509 2.810129 4.221024 45 H 3.299696 1.091385 2.176341 2.732518 4.175885 46 H 6.068299 4.220119 2.782752 2.168344 1.092519 47 H 6.834285 4.707054 3.511081 2.170186 1.092899 48 H 5.862783 4.236942 2.827386 2.173653 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430794 0.000000 18 C 2.227490 1.371085 0.000000 19 C 7.735060 6.606771 5.695855 0.000000 20 C 3.594653 2.534233 1.468789 4.227155 0.000000 21 C 4.719030 3.026116 2.501314 3.715866 1.402408 22 C 5.975040 4.403308 3.772186 2.451080 2.423323 23 C 6.322689 5.202955 4.267139 1.428724 2.798431 24 C 5.541469 4.941622 3.762404 2.451150 2.423763 25 C 4.158476 3.761786 2.485239 3.716562 1.401821 26 C 3.860770 6.241096 5.749009 10.280393 6.755327 27 C 4.868317 7.230277 6.544600 10.511788 7.359595 28 C 6.122620 8.523018 7.897279 11.846149 8.739223 29 C 6.573570 8.984164 8.545371 12.897333 9.538373 30 C 5.869015 8.214973 7.958613 12.718884 9.087644 31 C 4.527783 6.853423 6.606602 11.479168 7.759882 32 H 6.768483 7.948488 7.060501 8.900363 7.155402 33 H 5.721648 7.618324 7.213953 11.285282 8.077967 34 H 2.423715 4.171285 3.155571 7.092880 3.768262 35 H 2.118977 4.262180 4.330324 9.796606 5.699477 36 H 3.489622 1.080636 2.215197 6.603150 2.939042 37 H 4.824959 2.738499 2.728099 4.581657 2.162583 38 H 6.862496 5.066558 4.646240 2.673942 3.406727 39 H 6.183924 5.880883 4.632052 2.674458 3.407286 40 H 3.780595 4.032689 2.685841 4.591089 2.151818 41 H 4.885109 7.125991 6.264654 9.746269 6.892842 42 H 7.637907 10.051013 9.621941 13.914830 10.608787 43 H 6.514802 8.777003 8.661717 13.614104 9.865512 44 H 3.377331 5.135117 5.001409 9.870717 6.120929 45 H 2.554791 3.923027 3.531962 8.116929 4.474527 46 H 2.763728 4.791020 4.183053 8.567729 5.079501 47 H 2.688978 4.479097 4.393305 9.432143 5.580144 48 H 3.434319 5.703169 5.399609 10.235529 6.522363 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410246 1.402061 0.000000 24 C 2.789645 2.427586 1.401046 0.000000 25 C 2.415047 2.789326 2.410059 1.385608 0.000000 26 C 8.028210 9.068512 9.021317 7.913215 6.703453 27 C 8.691776 9.598493 9.351465 8.129708 7.045969 28 C 10.074597 10.981463 10.710051 9.466443 8.407249 29 C 10.837398 11.843903 11.698770 10.509849 9.369324 30 C 10.321196 11.427706 11.445506 10.351292 9.121715 31 C 8.967776 10.098194 10.177485 9.135703 7.874309 32 H 7.935034 8.383298 8.108066 7.339848 6.832501 33 H 9.094944 10.059331 10.117377 9.214755 8.157675 34 H 5.099557 5.994029 5.839634 4.722891 3.529112 35 H 6.799908 8.069224 8.397243 7.541327 6.166927 36 H 2.929228 4.249309 5.271588 5.285931 4.289652 37 H 1.085039 2.132784 3.388592 3.874461 3.403346 38 H 2.146707 1.084625 2.158970 3.409935 3.873922 39 H 3.874401 3.410221 2.158134 1.084766 2.147957 40 H 3.396863 3.873543 3.393733 2.142636 1.084244 41 H 8.242731 9.034801 8.656487 7.382633 6.400191 42 H 11.914729 12.910187 12.736144 11.526631 10.408073 43 H 11.052678 12.211377 12.312151 11.263798 10.001586 44 H 7.085455 8.242542 8.553446 7.777237 6.542027 45 H 5.415692 6.514470 6.810443 6.091494 4.902610 46 H 6.435025 7.422339 7.301566 6.146179 4.915917 47 H 6.775956 7.932556 8.088208 7.125227 5.813312 48 H 7.827031 8.929617 8.929219 7.817630 6.535856 26 27 28 29 30 26 C 0.000000 27 C 1.395103 0.000000 28 C 2.408681 1.386064 0.000000 29 C 2.827380 2.429385 1.385719 0.000000 30 C 2.444339 2.786217 2.381977 1.390793 0.000000 31 C 1.396004 2.380231 2.723169 2.395662 1.384980 32 H 5.617035 5.600277 6.418118 7.181415 7.195247 33 H 3.147669 3.670693 4.079329 4.070025 3.593718 34 H 3.193262 3.609407 4.993931 5.875479 5.631548 35 H 2.762133 4.039816 4.996882 5.053380 4.100138 36 H 7.295498 8.306639 9.594280 10.024951 9.211170 37 H 8.332501 9.137372 10.507206 11.156324 10.515619 38 H 10.047261 10.622840 12.008002 12.841020 12.378689 39 H 8.135626 8.167057 9.449398 10.585257 10.568734 40 H 5.883652 6.109510 7.448210 8.459322 8.303755 41 H 2.147003 1.082846 2.147999 3.404970 3.868975 42 H 3.911334 3.405910 2.148272 1.084150 2.164134 43 H 3.411597 3.870095 3.379861 2.164134 1.084410 44 H 2.741609 3.991180 4.929759 4.986068 4.051210 45 H 3.459926 4.486485 5.711423 6.135312 5.431466 46 H 3.320779 3.651062 4.731911 5.437136 5.219987 47 H 4.003808 4.723079 5.635055 5.955785 5.401398 48 H 2.662716 3.187700 3.923729 4.231559 3.843632 31 32 33 34 35 31 C 0.000000 32 H 6.462453 0.000000 33 H 3.094514 4.161829 0.000000 34 H 4.431042 5.025255 4.971852 0.000000 35 H 2.829036 7.117264 4.766046 3.474778 0.000000 36 H 7.851633 8.754576 8.542194 5.213918 5.205599 37 H 9.138778 8.396122 9.272714 5.628699 6.813151 38 H 11.033128 9.141559 10.900671 7.018183 8.937819 39 H 9.430624 7.388209 9.489341 5.011689 8.079555 40 H 7.115829 6.463792 7.569241 2.743058 5.625612 41 H 3.368853 5.262116 4.234384 3.170652 4.520468 42 H 3.389593 7.961387 4.837015 6.929684 6.060273 43 H 2.135725 7.984777 4.096783 6.552486 4.572137 44 H 2.806565 5.153793 2.676987 3.641496 2.556660 45 H 4.104438 4.598902 3.786529 2.554648 3.024524 46 H 4.245100 7.405961 6.244368 2.640544 3.062157 47 H 4.423678 8.587265 6.821581 3.871785 2.512465 48 H 3.061640 7.870739 5.724701 3.738072 2.475359 36 37 38 39 40 36 H 0.000000 37 H 2.308225 0.000000 38 H 4.708950 2.456903 0.000000 39 H 6.300172 4.959188 4.305548 0.000000 40 H 4.761860 4.299942 4.958151 2.472678 0.000000 41 H 8.203045 8.799263 10.080958 7.318072 5.418633 42 H 11.087898 12.239491 13.912600 11.560525 9.477861 43 H 9.724083 11.163881 13.131105 11.533445 9.225321 44 H 6.026496 7.098743 9.050757 8.291773 6.099489 45 H 4.828806 5.520517 7.334075 6.662039 4.590354 46 H 5.802021 6.869838 8.447215 6.373946 4.037667 47 H 5.369292 6.960196 8.861122 7.544967 5.157393 48 H 6.699580 8.106331 9.918765 8.083317 5.698291 41 42 43 44 45 41 H 0.000000 42 H 4.290410 0.000000 43 H 4.952932 2.522168 0.000000 44 H 4.477296 5.986045 4.529510 0.000000 45 H 4.562404 7.194321 6.082825 1.772383 0.000000 46 H 3.490548 6.392268 6.055122 4.761963 4.404163 47 H 4.891845 6.869711 5.981058 4.903811 4.822728 48 H 3.551333 5.128411 4.540736 4.411910 4.736312 46 47 48 46 H 0.000000 47 H 1.775443 0.000000 48 H 1.775051 1.771184 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303022 0.0724454 0.0656473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9770860819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.005092 0.000913 -0.000352 Rot= 1.000000 -0.000014 -0.000049 0.000128 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2855 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2965 2785. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140145 A.U. after 7 cycles NFock= 7 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 -0.000014733 -0.000013977 0.000007926 2 9 0.000020772 0.000012368 -0.000011132 3 9 0.000019112 -0.000003951 -0.000013111 4 8 0.000024389 0.000013149 -0.000035507 5 7 -0.000044766 0.000047271 -0.000016666 6 7 0.000029737 0.000024667 -0.000023574 7 7 0.000028112 -0.000011555 0.000001798 8 7 -0.000028480 0.000006880 -0.000020449 9 7 -0.000001285 -0.000000204 0.000000690 10 6 0.000035307 -0.000003277 0.000044275 11 6 -0.000028781 -0.000041801 0.000015537 12 6 0.000001274 -0.000041780 -0.000021614 13 6 -0.000013319 0.000056047 -0.000039145 14 6 -0.000031789 -0.000043785 -0.000003721 15 6 0.000021688 0.000001849 0.000004584 16 6 0.000045292 0.000021112 0.000011185 17 6 0.000005726 0.000035106 -0.000016818 18 6 0.000006735 -0.000031031 0.000024869 19 6 0.000008018 -0.000007589 0.000000707 20 6 0.000000780 0.000001207 -0.000007007 21 6 -0.000005463 -0.000003272 -0.000030514 22 6 0.000024965 -0.000010671 -0.000002855 23 6 -0.000019454 0.000007292 0.000004656 24 6 0.000004574 -0.000003310 0.000006785 25 6 -0.000012985 0.000014840 0.000011741 26 6 -0.000007509 -0.000009821 0.000010379 27 6 0.000009463 0.000010017 -0.000006200 28 6 -0.000031409 0.000004204 0.000035157 29 6 0.000005992 0.000001730 -0.000003914 30 6 0.000001774 0.000004468 -0.000012405 31 6 -0.000023521 0.000001711 0.000015425 32 1 0.000007558 0.000004649 -0.000000559 33 1 -0.000009421 0.000003171 0.000006115 34 1 -0.000008541 -0.000035894 0.000058884 35 1 0.000004553 -0.000014916 0.000012060 36 1 0.000002074 0.000003447 0.000000051 37 1 -0.000000230 -0.000006071 0.000002022 38 1 0.000001475 -0.000001439 -0.000004831 39 1 -0.000005911 0.000000602 0.000002971 40 1 -0.000004249 -0.000002694 -0.000001408 41 1 0.000001016 -0.000002649 -0.000006691 42 1 -0.000002321 0.000001567 0.000001568 43 1 0.000002001 0.000001352 -0.000002254 44 1 -0.000004271 0.000002645 -0.000006535 45 1 0.000006149 0.000006237 0.000005855 46 1 -0.000007793 -0.000000252 -0.000005275 47 1 -0.000009459 -0.000003661 -0.000001793 48 1 -0.000002848 0.000006012 0.000008737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058884 RMS 0.000018206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069258 RMS 0.000011332 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= -5.59D-07 DEPred=-5.74D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.05D-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 0.00677 0.00809 Eigenvalues --- 0.00944 0.01139 0.01296 0.01580 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 0.02254 0.02261 0.02268 0.02274 Eigenvalues --- 0.02378 0.02482 0.02510 0.02880 0.03155 Eigenvalues --- 0.04387 0.04618 0.04882 0.05120 0.05435 Eigenvalues --- 0.05567 0.05633 0.05901 0.05990 0.06568 Eigenvalues --- 0.07019 0.08300 0.08564 0.09602 0.12734 Eigenvalues --- 0.15571 0.15750 0.15818 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16031 0.16162 0.16848 0.18322 Eigenvalues --- 0.18983 0.19288 0.20881 0.22031 0.22228 Eigenvalues --- 0.22354 0.22881 0.23060 0.23412 0.23651 Eigenvalues --- 0.23947 0.24594 0.24874 0.24969 0.25013 Eigenvalues --- 0.25029 0.25065 0.25188 0.25825 0.26410 Eigenvalues --- 0.27695 0.27776 0.29295 0.30053 0.30763 Eigenvalues --- 0.31318 0.33002 0.33876 0.34357 0.34469 Eigenvalues --- 0.34528 0.34602 0.34687 0.34801 0.35327 Eigenvalues --- 0.35419 0.35451 0.35479 0.35484 0.35499 Eigenvalues --- 0.35665 0.35829 0.35911 0.35982 0.36303 Eigenvalues --- 0.39094 0.40185 0.41003 0.41733 0.42451 Eigenvalues --- 0.43066 0.43361 0.45508 0.46357 0.46701 Eigenvalues --- 0.46865 0.47013 0.47142 0.47496 0.47708 Eigenvalues --- 0.47862 0.48121 0.50142 0.51063 0.52365 Eigenvalues --- 0.53727 0.54333 0.55850 0.56796 0.59944 Eigenvalues --- 0.63322 0.65696 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.92143744D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11774 0.10026 -0.04671 -0.07315 -0.25446 RFO-DIIS coefs: -0.08204 0.28098 -0.02820 -0.04252 0.02809 Iteration 1 RMS(Cart)= 0.00117943 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000112 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 3.27792 0.00001 0.00012 -0.00005 0.00007 3.27799 R2 3.23729 -0.00001 0.00001 -0.00002 -0.00001 3.23729 R3 2.55625 -0.00002 0.00001 -0.00003 -0.00002 2.55623 R4 2.53791 0.00002 0.00003 0.00001 0.00004 2.53796 R5 2.65032 0.00003 -0.00005 0.00008 0.00003 2.65035 R6 1.84673 0.00007 -0.00025 0.00023 -0.00002 1.84671 R7 2.54829 0.00004 -0.00002 0.00008 0.00006 2.54835 R8 2.54087 -0.00004 0.00004 -0.00009 -0.00005 2.54082 R9 2.73025 0.00002 0.00005 0.00001 0.00006 2.73031 R10 2.49602 -0.00000 -0.00001 0.00000 -0.00001 2.49601 R11 2.56470 0.00000 0.00001 -0.00001 0.00001 2.56471 R12 2.49720 0.00005 -0.00003 0.00008 0.00006 2.49726 R13 2.46499 -0.00002 -0.00004 -0.00002 -0.00006 2.46493 R14 2.60311 0.00001 0.00003 -0.00001 0.00002 2.60313 R15 2.19676 -0.00000 0.00001 -0.00001 0.00000 2.19677 R16 2.04448 0.00001 -0.00001 0.00002 0.00001 2.04450 R17 2.04309 0.00000 -0.00001 0.00002 0.00001 2.04310 R18 2.93358 -0.00001 0.00000 -0.00004 -0.00004 2.93353 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 2.95513 0.00003 -0.00000 0.00009 0.00008 2.95522 R22 2.87923 -0.00000 -0.00004 0.00000 -0.00004 2.87919 R23 2.89688 -0.00000 -0.00002 -0.00000 -0.00002 2.89685 R24 2.84077 -0.00001 0.00000 -0.00005 -0.00005 2.84072 R25 2.06643 -0.00002 -0.00002 -0.00001 -0.00003 2.06640 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 2.04211 -0.00000 0.00001 -0.00001 -0.00001 2.04210 R31 2.77561 -0.00001 0.00003 -0.00003 -0.00001 2.77560 R32 2.69990 0.00001 -0.00003 0.00004 0.00001 2.69991 R33 2.65017 -0.00002 0.00002 -0.00006 -0.00004 2.65013 R34 2.64906 -0.00002 0.00006 -0.00008 -0.00002 2.64904 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 2.64951 -0.00002 0.00004 -0.00008 -0.00004 2.64947 R38 2.04964 -0.00000 0.00000 -0.00002 -0.00001 2.04963 R39 2.64759 -0.00001 0.00002 -0.00004 -0.00001 2.64758 R40 2.61842 0.00001 -0.00002 0.00003 0.00001 2.61843 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 2.63807 0.00002 -0.00003 0.00004 0.00001 2.63808 R45 2.61928 -0.00002 -0.00000 -0.00003 -0.00004 2.61924 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 2.61727 R51 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56494 -0.00001 0.00001 -0.00005 -0.00004 1.56490 A2 1.85591 0.00001 -0.00000 0.00013 0.00013 1.85603 A3 1.91399 -0.00002 0.00007 -0.00015 -0.00008 1.91391 A4 2.11183 0.00001 -0.00009 0.00014 0.00005 2.11189 A5 2.25682 0.00001 0.00002 0.00000 0.00002 2.25684 A6 1.78787 0.00004 -0.00012 0.00024 0.00012 1.78799 A7 1.78467 0.00002 -0.00008 0.00014 0.00005 1.78472 A8 1.95971 0.00001 -0.00001 0.00003 0.00002 1.95973 A9 2.01008 -0.00004 0.00014 -0.00025 -0.00011 2.00997 A10 2.12151 0.00003 -0.00008 0.00017 0.00009 2.12160 A11 2.15157 0.00001 -0.00006 0.00008 0.00002 2.15159 A12 1.92817 0.00001 0.00000 0.00002 0.00002 1.92819 A13 2.14588 -0.00001 0.00005 -0.00007 -0.00003 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 1.89875 -0.00001 -0.00003 -0.00004 -0.00007 1.89869 A17 1.85938 -0.00002 0.00002 -0.00009 -0.00007 1.85931 A18 1.92938 -0.00001 0.00004 -0.00010 -0.00006 1.92932 A19 1.91250 0.00000 -0.00008 0.00010 0.00002 1.91252 A20 1.89535 0.00001 -0.00002 0.00003 0.00002 1.89536 A21 1.91715 0.00000 0.00004 -0.00011 -0.00007 1.91708 A22 1.92681 -0.00002 -0.00004 -0.00010 -0.00014 1.92667 A23 1.87219 0.00000 -0.00021 0.00021 0.00000 1.87220 A24 1.90758 0.00000 0.00005 -0.00003 0.00002 1.90760 A25 1.91388 -0.00001 0.00013 -0.00003 0.00010 1.91398 A26 1.92601 0.00002 0.00002 0.00007 0.00009 1.92610 A27 1.94610 0.00000 -0.00006 0.00008 0.00002 1.94612 A28 1.92726 -0.00002 0.00007 -0.00020 -0.00013 1.92713 A29 1.88479 0.00001 0.00005 0.00002 0.00007 1.88486 A30 1.91058 0.00002 -0.00002 0.00011 0.00010 1.91068 A31 1.90309 -0.00001 -0.00009 0.00006 -0.00002 1.90307 A32 1.89088 -0.00000 0.00005 -0.00008 -0.00003 1.89086 A33 1.92384 0.00001 0.00006 0.00006 0.00012 1.92396 A34 1.92599 0.00000 -0.00009 0.00006 -0.00003 1.92596 A35 1.93094 -0.00001 0.00005 -0.00012 -0.00007 1.93087 A36 1.89653 -0.00000 -0.00004 0.00003 -0.00002 1.89651 A37 1.89610 0.00000 0.00001 -0.00000 0.00001 1.89611 A38 1.88956 0.00000 0.00001 -0.00002 -0.00001 1.88955 A39 1.98254 0.00000 -0.00002 0.00003 0.00001 1.98255 A40 2.14397 -0.00001 -0.00011 0.00007 -0.00003 2.14393 A41 2.15639 0.00001 0.00013 -0.00010 0.00002 2.15642 A42 1.92741 0.00001 -0.00004 0.00008 0.00004 1.92745 A43 2.10640 -0.00000 0.00004 -0.00005 -0.00001 2.10639 A44 2.24913 -0.00001 0.00000 -0.00004 -0.00004 2.24909 A45 1.99009 -0.00001 0.00006 -0.00009 -0.00004 1.99005 A46 2.08844 0.00000 -0.00004 0.00004 0.00000 2.08844 A47 2.20456 0.00001 -0.00002 0.00006 0.00004 2.20460 A48 2.11488 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 2.10839 0.00000 -0.00001 0.00003 0.00002 2.10842 A52 2.09859 0.00000 0.00003 -0.00001 0.00002 2.09861 A53 2.07606 -0.00001 -0.00002 -0.00002 -0.00004 2.07602 A54 2.08998 0.00000 -0.00001 0.00003 0.00002 2.09000 A55 2.09943 -0.00000 -0.00003 0.00002 -0.00001 2.09943 A56 2.09373 -0.00000 0.00004 -0.00005 -0.00001 2.09372 A57 2.09371 0.00001 0.00000 0.00002 0.00003 2.09373 A58 2.09504 0.00000 -0.00004 0.00004 0.00001 2.09505 A59 2.09443 -0.00001 0.00004 -0.00007 -0.00003 2.09440 A60 2.08972 0.00000 -0.00003 0.00004 0.00001 2.08973 A61 2.09367 -0.00000 0.00003 -0.00005 -0.00002 2.09365 A62 2.09979 0.00000 -0.00000 0.00001 0.00001 2.09980 A63 2.10849 0.00000 0.00001 0.00002 0.00002 2.10852 A64 2.08293 -0.00001 -0.00004 -0.00002 -0.00006 2.08286 A65 2.09173 0.00000 0.00003 0.00001 0.00004 2.09177 A66 2.10021 -0.00001 0.00000 -0.00002 -0.00002 2.10019 A67 2.14027 0.00002 0.00001 0.00003 0.00004 2.14031 A68 2.04261 -0.00001 -0.00001 -0.00001 -0.00002 2.04259 A69 2.09456 0.00000 0.00001 -0.00001 0.00000 2.09456 A70 2.08680 0.00001 0.00004 0.00002 0.00006 2.08685 A71 2.10183 -0.00001 -0.00005 -0.00001 -0.00006 2.10177 A72 2.06981 -0.00000 -0.00002 0.00000 -0.00002 2.06979 A73 2.07641 -0.00001 0.00002 -0.00004 -0.00002 2.07639 A74 2.13696 0.00001 0.00000 0.00003 0.00004 2.13700 A75 2.06235 -0.00000 -0.00002 -0.00001 -0.00003 2.06232 A76 2.10100 0.00000 0.00001 0.00001 0.00002 2.10102 A77 2.11984 -0.00000 0.00001 -0.00000 0.00000 2.11985 A78 2.08260 -0.00000 0.00001 -0.00001 0.00000 2.08260 A79 2.11948 -0.00000 0.00002 -0.00002 -0.00000 2.11947 A80 2.08111 0.00000 -0.00003 0.00003 -0.00000 2.08111 A81 2.08270 0.00001 0.00003 0.00000 0.00004 2.08274 A82 2.05319 -0.00001 -0.00004 0.00000 -0.00004 2.05314 A83 2.14729 -0.00000 0.00001 -0.00001 0.00000 2.14730 A84 3.14147 -0.00000 -0.00019 0.00013 -0.00006 3.14141 A85 3.14201 -0.00000 0.00005 0.00000 0.00006 3.14207 D1 0.00072 0.00001 0.00016 -0.00004 0.00012 0.00084 D2 3.11731 0.00000 0.00023 -0.00008 0.00015 3.11746 D3 0.00697 -0.00001 -0.00006 -0.00013 -0.00019 0.00678 D4 -3.11263 -0.00000 -0.00019 0.00001 -0.00019 -3.11281 D5 1.27896 0.00000 0.00103 -0.00039 0.00064 1.27960 D6 -0.82589 0.00001 0.00096 -0.00021 0.00075 -0.82514 D7 -2.92512 -0.00001 0.00109 -0.00036 0.00072 -2.92439 D8 0.00236 0.00000 0.00000 0.00008 0.00009 0.00245 D9 3.11150 -0.00000 -0.00003 0.00000 -0.00003 3.11147 D10 -0.00329 0.00000 -0.00019 0.00025 0.00006 -0.00322 D11 -3.13428 0.00000 0.00016 -0.00005 0.00011 -3.13417 D12 -3.10893 0.00001 -0.00014 0.00034 0.00019 -3.10874 D13 0.04327 0.00001 0.00020 0.00004 0.00024 0.04351 D14 -1.56110 0.00000 0.00089 -0.00006 0.00083 -1.56027 D15 2.57653 0.00000 0.00082 0.00003 0.00085 2.57738 D16 0.53631 0.00001 0.00085 0.00005 0.00090 0.53721 D17 1.54100 -0.00000 0.00085 -0.00016 0.00069 1.54168 D18 -0.60456 -0.00000 0.00078 -0.00007 0.00071 -0.60386 D19 -2.64478 0.00000 0.00080 -0.00005 0.00075 -2.64402 D20 -0.00075 -0.00001 0.00018 -0.00039 -0.00021 -0.00097 D21 3.13320 0.00000 -0.00007 0.00007 -0.00000 3.13320 D22 -0.00113 0.00001 -0.00029 0.00054 0.00025 -0.00087 D23 -3.13494 0.00000 -0.00003 0.00007 0.00004 -3.13490 D24 0.00259 -0.00001 0.00027 -0.00045 -0.00018 0.00241 D25 3.13311 -0.00001 -0.00008 -0.00014 -0.00023 3.13288 D26 -0.00826 -0.00000 -0.00020 0.00019 -0.00001 -0.00827 D27 -3.12465 0.00000 -0.00028 0.00023 -0.00004 -3.12469 D28 0.01396 -0.00001 0.00016 -0.00030 -0.00014 0.01382 D29 3.14156 -0.00000 -0.00004 -0.00003 -0.00007 3.14148 D30 0.92738 0.00000 -0.00033 0.00010 -0.00023 0.92715 D31 3.04381 -0.00002 -0.00033 -0.00011 -0.00044 3.04338 D32 -1.12597 0.00000 -0.00018 -0.00007 -0.00025 -1.12622 D33 3.05571 0.00001 -0.00030 0.00005 -0.00025 3.05546 D34 -1.11104 -0.00001 -0.00030 -0.00016 -0.00046 -1.11150 D35 1.00236 0.00001 -0.00015 -0.00012 -0.00027 1.00209 D36 -1.13915 0.00001 -0.00035 0.00009 -0.00025 -1.13940 D37 0.97728 -0.00001 -0.00034 -0.00012 -0.00046 0.97682 D38 3.09068 0.00001 -0.00020 -0.00008 -0.00028 3.09041 D39 -1.05450 -0.00001 0.00026 -0.00009 0.00018 -1.05432 D40 1.07367 0.00000 0.00025 -0.00003 0.00022 1.07389 D41 3.13823 -0.00001 0.00038 -0.00023 0.00015 3.13838 D42 3.11812 0.00000 0.00021 0.00013 0.00034 3.11847 D43 -1.03689 0.00001 0.00019 0.00019 0.00038 -1.03651 D44 1.02767 -0.00000 0.00032 -0.00000 0.00032 1.02798 D45 1.01211 0.00000 -0.00000 0.00015 0.00015 1.01227 D46 3.14028 0.00001 -0.00002 0.00021 0.00019 3.14048 D47 -1.07834 -0.00000 0.00011 0.00002 0.00013 -1.07822 D48 -0.01209 0.00000 0.00032 -0.00001 0.00031 -0.01178 D49 -3.13855 0.00001 0.00012 0.00029 0.00041 -3.13814 D50 2.06912 0.00000 0.00032 -0.00004 0.00028 2.06941 D51 -1.05733 0.00001 0.00011 0.00026 0.00038 -1.05696 D52 -2.11183 0.00001 0.00049 -0.00006 0.00043 -2.11140 D53 1.04490 0.00001 0.00028 0.00024 0.00052 1.04542 D54 1.00707 -0.00001 0.00040 -0.00014 0.00026 1.00733 D55 3.10195 -0.00000 0.00033 -0.00003 0.00030 3.10225 D56 -1.09046 -0.00001 0.00031 -0.00009 0.00022 -1.09024 D57 -1.13071 0.00000 0.00037 -0.00002 0.00035 -1.13035 D58 0.96418 0.00001 0.00030 0.00009 0.00039 0.96457 D59 3.05495 0.00000 0.00028 0.00003 0.00031 3.05526 D60 3.08668 0.00000 0.00037 -0.00002 0.00035 3.08702 D61 -1.10162 0.00001 0.00030 0.00009 0.00038 -1.10124 D62 0.98915 0.00000 0.00028 0.00002 0.00030 0.98945 D63 2.36572 -0.00000 -0.00182 0.00004 -0.00179 2.36393 D64 -0.80337 -0.00001 -0.00175 -0.00001 -0.00175 -0.80512 D65 -1.76849 0.00000 -0.00187 0.00008 -0.00179 -1.77028 D66 1.34561 -0.00000 -0.00179 0.00003 -0.00176 1.34385 D67 0.30489 0.00000 -0.00195 0.00017 -0.00178 0.30311 D68 -2.86420 -0.00000 -0.00187 0.00013 -0.00175 -2.86594 D69 -0.01315 0.00001 -0.00004 0.00027 0.00023 -0.01292 D70 -3.13965 0.00001 0.00018 -0.00002 0.00016 -3.13949 D71 3.10415 0.00000 0.00011 0.00011 0.00022 3.10437 D72 -0.02235 -0.00000 0.00032 -0.00017 0.00015 -0.02220 D73 2.87058 0.00001 0.00100 0.00047 0.00148 2.87206 D74 -0.27205 0.00001 0.00093 0.00052 0.00146 -0.27059 D75 -0.28688 0.00001 0.00078 0.00077 0.00155 -0.28532 D76 2.85368 0.00001 0.00071 0.00083 0.00153 2.85521 D77 3.13047 0.00000 -0.00011 0.00017 0.00006 3.13053 D78 -0.02958 0.00000 -0.00003 0.00014 0.00011 -0.02947 D79 -0.01009 0.00000 -0.00004 0.00012 0.00008 -0.01001 D80 3.11303 0.00000 0.00004 0.00009 0.00013 3.11317 D81 -3.13363 -0.00000 0.00011 -0.00015 -0.00004 -3.13367 D82 -0.00062 -0.00000 0.00017 -0.00018 -0.00001 -0.00063 D83 0.00695 -0.00000 0.00004 -0.00010 -0.00006 0.00689 D84 3.13996 -0.00000 0.00010 -0.00013 -0.00003 3.13993 D85 0.00634 -0.00000 0.00000 -0.00005 -0.00005 0.00630 D86 3.13857 -0.00000 0.00004 -0.00005 -0.00002 3.13856 D87 -3.11702 -0.00000 -0.00007 -0.00003 -0.00010 -3.11712 D88 0.01521 -0.00000 -0.00004 -0.00003 -0.00007 0.01514 D89 3.13873 -0.00000 0.00006 -0.00004 0.00001 3.13875 D90 0.00065 -0.00000 0.00003 -0.00004 -0.00001 0.00065 D91 0.00648 -0.00000 0.00002 -0.00004 -0.00002 0.00646 D92 -3.13161 -0.00000 -0.00000 -0.00004 -0.00004 -3.13164 D93 3.14136 0.00000 -0.00005 0.00006 0.00001 3.14137 D94 0.00351 0.00000 -0.00005 0.00004 -0.00000 0.00351 D95 -0.00375 0.00000 -0.00003 0.00006 0.00003 -0.00372 D96 3.14159 0.00000 -0.00002 0.00004 0.00002 -3.14158 D97 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00011 D98 -3.13308 0.00000 -0.00006 0.00004 -0.00002 -3.13311 D99 3.13772 0.00000 -0.00002 0.00003 0.00002 3.13773 D100 0.00475 0.00000 -0.00007 0.00006 -0.00001 0.00474 D101 -3.12685 0.00000 -0.00015 0.00018 0.00003 -3.12682 D102 0.01482 0.00000 -0.00013 0.00020 0.00007 0.01490 D103 0.00043 -0.00000 0.00005 -0.00011 -0.00006 0.00037 D104 -3.14108 -0.00000 0.00007 -0.00009 -0.00002 -3.14109 D105 -0.01179 0.00001 0.00032 -0.00017 0.00015 -0.01164 D106 3.12700 -0.00000 0.00014 -0.00015 -0.00001 3.12700 D107 -3.13872 0.00001 0.00012 0.00012 0.00024 -3.13848 D108 0.00007 0.00000 -0.00006 0.00015 0.00009 0.00016 D109 3.14074 0.00000 -0.00002 0.00000 -0.00001 3.14073 D110 -0.00066 0.00000 -0.00002 0.00002 0.00000 -0.00066 D111 -0.00093 -0.00000 -0.00004 -0.00002 -0.00006 -0.00099 D112 3.14085 -0.00000 -0.00004 -0.00001 -0.00005 3.14080 D113 -3.14105 0.00000 -0.00000 0.00006 0.00006 -3.14100 D114 0.00054 0.00000 -0.00001 0.00002 0.00001 0.00056 D115 0.00036 0.00000 -0.00000 0.00004 0.00004 0.00040 D116 -3.14123 -0.00000 -0.00001 0.00001 -0.00000 -3.14123 D117 0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00014 D118 -3.14074 -0.00000 -0.00004 -0.00005 -0.00008 -3.14082 D119 -3.14144 0.00000 -0.00000 0.00003 0.00002 -3.14142 D120 0.00085 -0.00000 -0.00003 -0.00001 -0.00004 0.00081 D121 3.13846 -0.00001 -0.00014 -0.00006 -0.00020 3.13826 D122 -0.00037 -0.00000 0.00004 -0.00009 -0.00004 -0.00042 D123 -0.00381 -0.00001 -0.00011 -0.00003 -0.00014 -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 0.007390 0.000006 NO RMS Displacement 0.001179 0.000004 NO Predicted change in Energy=-1.383038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964771 7.974778 6.694592 2 9 0 -1.994832 10.815225 2.800098 3 9 0 2.387141 9.360492 -0.035966 4 8 0 1.081056 8.426636 4.479535 5 7 0 1.111571 11.204023 5.091016 6 7 0 2.122203 10.931067 5.941102 7 7 0 2.690856 12.623610 4.554423 8 7 0 -0.489502 7.380843 6.490216 9 7 0 3.765498 4.212840 11.970635 10 6 0 3.042327 11.807192 5.580036 11 6 0 1.467599 12.210166 4.273266 12 6 0 -0.110639 10.433919 5.116249 13 6 0 -0.055318 9.193740 4.184200 14 6 0 -1.352818 8.342735 4.378781 15 6 0 -1.365882 7.118949 3.455683 16 6 0 -1.475974 7.893678 5.808091 17 6 0 -2.184143 7.275659 8.049787 18 6 0 -0.864611 7.031262 7.768749 19 6 0 2.980483 4.692909 11.260255 20 6 0 0.123064 6.437113 8.679142 21 6 0 -0.113798 6.363614 10.059427 22 6 0 0.817019 5.790122 10.909022 23 6 0 2.015280 5.282493 10.387302 24 6 0 2.267477 5.357328 9.011182 25 6 0 1.326883 5.930175 8.170315 26 6 0 0.068987 9.646820 2.734843 27 6 0 1.185435 9.289695 1.978320 28 6 0 1.300018 9.720193 0.665819 29 6 0 0.336173 10.505935 0.054403 30 6 0 -0.782357 10.869208 0.796832 31 6 0 -0.895017 10.438722 2.108398 32 1 0 3.999686 11.861864 6.081020 33 1 0 0.812985 12.607117 3.509840 34 1 0 0.898111 7.980026 5.329280 35 1 0 -2.211512 8.977107 4.142262 36 1 0 -2.734187 7.067400 8.956345 37 1 0 -1.026462 6.773010 10.479833 38 1 0 0.626466 5.740212 11.975603 39 1 0 3.194797 4.964346 8.608268 40 1 0 1.516640 5.981953 7.104063 41 1 0 1.958396 8.675753 2.423475 42 1 0 0.459771 10.823668 -0.974745 43 1 0 -1.569173 11.482056 0.371059 44 1 0 -0.941690 11.084473 4.839029 45 1 0 -0.252002 10.109498 6.148674 46 1 0 -0.484935 6.498958 3.637658 47 1 0 -2.260277 6.517038 3.635175 48 1 0 -1.365380 7.427390 2.407370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916909 0.000000 3 F 8.709969 5.418598 0.000000 4 O 4.634584 4.241103 4.792462 0.000000 5 N 5.442062 3.879331 5.595680 2.844068 0.000000 6 N 5.931668 5.179701 6.185648 3.080964 1.348528 7 N 7.627455 5.320112 5.640200 4.495738 2.190274 8 N 2.553719 5.260986 7.401699 2.757386 4.374689 9 N 9.342662 12.683519 13.136082 9.004382 10.161157 10 C 7.212133 5.838238 6.160770 4.060277 2.081051 11 C 6.591451 4.013044 5.247446 3.808815 1.344543 12 C 4.084679 3.010005 5.825502 2.419655 1.444817 13 C 4.031482 2.882129 4.878854 1.402505 2.495031 14 C 2.845481 3.002937 5.874786 2.437403 3.842845 15 C 3.712063 3.806287 5.594757 2.957334 5.049744 16 C 1.734640 4.225242 7.157388 2.930445 4.262390 17 C 1.713098 6.334320 9.519589 4.973226 5.920143 18 C 2.540612 6.346910 8.769993 4.068368 5.337366 19 C 8.183030 11.567660 12.236952 7.970364 9.162256 20 C 3.979646 7.629975 9.467064 4.744750 6.047745 21 C 4.695318 8.720836 10.823721 6.067861 7.043876 22 C 6.069273 9.945492 11.619190 6.954080 7.952752 23 C 6.759098 10.210670 11.198788 6.757227 7.995739 24 C 6.292380 9.302338 9.893964 5.600364 7.133558 25 C 4.977595 7.983529 8.957358 4.462578 6.110802 26 C 5.261085 2.372505 3.623977 2.357347 3.010550 27 C 6.418445 3.621694 2.346585 2.647988 3.654994 28 C 7.588214 4.075571 1.343028 4.033071 4.671149 29 C 7.835502 3.614982 2.350888 4.945718 5.143544 30 C 6.922733 2.342240 3.607700 4.795912 4.705219 31 C 5.602506 1.352700 4.066134 3.684514 3.675336 32 H 7.999347 6.913331 6.802550 4.783717 3.123150 33 H 6.772935 3.405650 5.058783 4.299837 2.134934 34 H 4.097067 4.775378 5.736616 0.977239 3.239829 35 H 2.843668 2.286271 6.225126 3.355261 4.111225 36 H 2.447863 7.245151 10.599431 6.037005 6.844141 37 H 4.419201 8.732444 11.354725 6.571126 7.296877 38 H 6.766044 10.808184 12.668236 7.975874 8.802618 39 H 7.117944 9.741656 9.731453 5.788073 7.459521 40 H 4.921591 7.363089 7.946843 3.613081 5.611279 41 H 6.555255 4.510787 2.588733 2.249259 3.771609 42 H 8.869182 4.502732 2.595563 5.990069 6.112526 43 H 7.364493 2.554620 4.507674 5.765317 5.435226 44 H 4.148032 2.310593 6.149700 3.359291 2.072118 45 H 3.494877 3.840373 6.765786 2.719393 2.043516 46 H 4.203864 4.648813 5.471080 2.622409 5.176748 47 H 3.461408 4.386597 6.569704 3.940053 5.954550 48 H 4.608465 3.468122 4.877314 3.358185 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260741 0.000000 8 N 4.441466 6.430287 0.000000 9 N 9.175525 11.264817 7.627337 0.000000 10 C 1.320831 1.357185 5.735401 9.951730 0.000000 11 C 2.201426 1.321492 5.662816 11.335213 2.085618 12 C 2.431691 3.599829 3.369362 10.035381 3.470184 13 C 3.293419 4.409370 2.965270 10.001829 4.286478 14 C 4.606092 5.891353 2.475623 10.044374 5.723878 15 C 5.733784 6.925723 3.169388 10.357652 6.776784 16 C 4.710658 6.427006 1.304385 8.888113 5.981860 17 C 6.029359 8.036403 2.305457 7.755781 7.345097 18 C 5.241166 7.365297 1.377519 6.858372 6.547071 19 C 8.242854 10.389807 6.482211 1.162478 9.103941 20 C 5.629302 7.866360 2.461150 5.389679 6.853051 21 C 6.543846 8.795380 3.730305 4.829854 7.723899 22 C 7.267258 9.517812 4.874755 3.508329 8.339977 23 C 7.189333 9.400578 5.085694 2.591210 8.169230 24 C 6.364987 8.534683 4.248625 3.508886 7.346694 25 C 5.532706 7.728983 2.868174 4.830996 6.647678 26 C 4.018094 4.364212 4.421469 11.335439 4.647912 27 C 4.390361 4.474102 5.177484 11.501197 4.770555 28 C 5.474561 5.048317 6.526756 12.814383 5.616114 29 C 6.166349 5.502659 7.201919 13.905391 6.288812 30 C 5.907945 5.409310 6.683493 13.778393 6.195730 31 C 4.902616 4.859553 5.358675 12.559687 5.424727 32 H 2.100215 2.150300 6.356084 9.656603 1.081901 33 H 3.230206 2.148912 6.155734 12.278692 3.145720 34 H 3.252902 5.037580 1.905850 8.156053 4.394058 35 H 5.082802 6.123731 3.320582 10.941038 6.138356 36 H 6.899575 8.926336 3.349425 7.712352 8.199586 37 H 6.914016 9.119127 4.071220 5.633813 8.118255 38 H 8.099222 10.330382 5.833226 3.490905 9.140455 39 H 6.623140 8.680549 4.888728 3.492274 7.484516 40 H 5.119855 7.210483 2.521569 5.645409 6.211586 41 H 4.181743 4.545659 4.920100 10.692590 4.576538 42 H 7.113660 6.228101 8.275253 14.906836 7.113514 43 H 6.704866 6.078777 7.445114 14.691848 6.964559 44 H 3.259684 3.955419 4.080167 10.965252 4.116286 45 H 2.520895 4.186026 2.760184 9.209024 3.749416 46 H 5.634413 6.959704 2.985771 9.629695 6.662715 47 H 6.633784 7.915110 3.468870 10.540360 7.738594 48 H 6.076697 6.932791 4.175998 11.318802 6.976845 11 12 13 14 15 11 C 0.000000 12 C 2.521212 0.000000 13 C 3.380242 1.552359 0.000000 14 C 4.787788 2.541637 1.563834 0.000000 15 C 5.883668 3.914350 2.559897 1.532949 0.000000 16 C 5.445400 2.965739 2.519017 1.503245 2.479142 17 C 7.207406 4.783270 4.811829 3.912294 4.669037 18 C 6.669232 4.379761 4.263831 3.667450 4.342983 19 C 10.373812 8.958964 8.918751 8.913664 9.256776 20 C 7.385639 5.359411 5.275919 4.929780 5.474156 21 C 8.376315 6.403312 6.521605 6.141810 6.763703 22 C 9.255997 7.482087 7.587412 7.339487 7.879283 23 C 9.256027 7.670770 7.619954 7.537339 7.927936 24 C 8.369531 6.826252 6.588869 6.593810 6.867909 25 C 7.392231 5.628277 5.333896 5.232301 5.558050 26 C 3.300546 2.514534 1.523603 2.534699 2.994760 27 C 3.724989 3.582688 2.532703 3.619624 3.661142 28 C 4.386540 4.722890 3.806980 4.766656 4.653690 29 C 4.688639 5.082038 4.350901 5.121755 5.092874 30 C 4.352709 4.392954 3.848382 4.420277 4.634051 31 C 3.661506 3.108446 2.562036 3.123681 3.613555 32 H 3.130615 4.456970 5.211513 6.628060 7.627382 33 H 1.081161 2.855945 3.586064 4.861144 5.905115 34 H 4.396995 2.661682 1.921806 2.470160 3.062268 35 H 4.899561 2.735803 2.167455 1.093492 2.153887 36 H 8.126148 5.741323 5.871203 4.948611 5.668527 37 H 8.620005 6.558127 6.814547 6.308200 7.040850 38 H 10.094246 8.344157 8.549716 8.270574 8.857731 39 H 8.618431 7.282605 6.929892 7.069857 7.210495 40 H 6.841525 5.139985 4.616518 4.608063 4.786687 41 H 4.019289 3.824015 2.724612 3.859826 3.813124 42 H 5.520844 6.130048 5.434767 6.172580 6.056950 43 H 4.997935 5.073730 4.697679 5.095486 5.347236 44 H 2.718814 1.091199 2.188452 2.810334 4.221251 45 H 3.299544 1.091391 2.176339 2.732356 4.175680 46 H 6.069126 4.220219 2.783008 2.168409 1.092507 47 H 6.834906 4.707068 3.511127 2.170162 1.092912 48 H 5.863641 4.236935 2.827257 2.173585 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430772 0.000000 18 C 2.227489 1.371086 0.000000 19 C 7.735052 6.606895 5.695898 0.000000 20 C 3.594641 2.534255 1.468786 4.227201 0.000000 21 C 4.719161 3.026021 2.501336 3.715887 1.402388 22 C 5.975137 4.403295 3.772217 2.451085 2.423331 23 C 6.322682 5.203060 4.267175 1.428732 2.798470 24 C 5.541326 4.941780 3.762402 2.451154 2.423776 25 C 4.158299 3.761935 2.485215 3.716578 1.401810 26 C 3.860733 6.240803 5.749170 10.281084 6.755726 27 C 4.868173 7.230015 6.544637 10.512228 7.359815 28 C 6.122519 8.522799 7.897315 11.846502 8.739404 29 C 6.573636 8.984033 8.545547 12.897859 9.538703 30 C 5.869208 8.214863 7.958909 12.719625 9.088128 31 C 4.527967 6.853242 6.606911 11.479998 7.760415 32 H 6.767853 7.946638 7.060066 8.902649 7.155862 33 H 5.721695 7.616977 7.214069 11.287234 8.078776 34 H 2.423427 4.171041 3.155686 7.093509 3.768668 35 H 2.118919 4.261975 4.330342 9.796785 5.699570 36 H 3.489605 1.080633 2.215176 6.603307 2.939046 37 H 4.825260 2.738248 2.728162 4.581647 2.162574 38 H 6.862644 5.066473 4.646261 2.673942 3.406720 39 H 6.183694 5.881076 4.632032 2.674443 3.407287 40 H 3.780209 4.032848 2.685743 4.591122 2.151766 41 H 4.884891 7.125748 6.264636 9.746609 6.892991 42 H 7.637985 10.050912 9.622111 13.915295 10.609089 43 H 6.515095 8.776949 8.662089 13.614936 9.866071 44 H 3.377234 5.134172 5.001771 9.872571 6.121938 45 H 2.554205 3.921485 3.532063 8.118907 4.475529 46 H 2.763726 4.791394 4.182512 8.565916 5.078390 47 H 2.689207 4.479967 4.393033 9.430528 5.579275 48 H 3.434320 5.703531 5.399265 10.234133 6.521598 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410248 1.402038 0.000000 24 C 2.789605 2.427536 1.401038 0.000000 25 C 2.414990 2.789282 2.410065 1.385615 0.000000 26 C 8.028847 9.069226 9.021947 7.913629 6.703738 27 C 8.692195 9.598967 9.351859 8.129912 7.046075 28 C 10.074987 10.981892 10.710369 9.466555 8.407283 29 C 10.837980 11.844528 11.699253 10.510089 9.369477 30 C 10.321968 11.428539 11.446190 10.351708 9.122017 31 C 8.968594 10.099085 10.178250 9.136212 7.874685 32 H 7.935945 8.384809 8.109873 7.341348 6.833298 33 H 9.096007 10.060781 10.119046 9.216276 8.158779 34 H 5.100102 5.994646 5.840234 4.723358 3.529478 35 H 6.800264 8.069567 8.397408 7.541255 6.166785 36 H 2.928915 4.249170 5.271714 5.286208 4.289920 37 H 1.085036 2.132767 3.388569 3.874419 3.403304 38 H 2.146707 1.084618 2.158938 3.409884 3.873873 39 H 3.874353 3.410162 2.158110 1.084757 2.147960 40 H 3.396788 3.873497 3.393750 2.142666 1.084242 41 H 8.243042 9.035160 8.656788 7.382775 6.400248 42 H 11.915285 12.910776 12.736575 11.526813 10.408183 43 H 11.053553 12.212317 12.312920 11.264276 10.001945 44 H 7.086922 8.244272 8.555113 7.778547 6.542986 45 H 5.417079 6.516190 6.812232 6.093016 4.903739 46 H 6.433908 7.420934 7.299900 6.144416 4.914384 47 H 6.775096 7.931393 8.086761 7.123688 5.812023 48 H 7.826369 8.928695 8.927976 7.816210 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395107 0.000000 28 C 2.408668 1.386044 0.000000 29 C 2.827406 2.429391 1.385718 0.000000 30 C 2.444363 2.786213 2.381950 1.390783 0.000000 31 C 1.396011 2.380224 2.723141 2.395672 1.384997 32 H 5.617269 5.600732 6.418673 7.181920 7.195550 33 H 3.149208 3.672814 4.081665 4.072145 3.595256 34 H 3.193235 3.609254 4.993754 5.875399 5.631557 35 H 2.762249 4.039754 4.996867 5.053574 4.100541 36 H 7.295086 8.306315 9.594005 10.024730 9.210920 37 H 8.333286 9.137939 10.507772 11.157110 10.516604 38 H 10.048085 10.623415 12.008544 12.841783 12.379674 39 H 8.135930 8.167153 9.449379 10.585345 10.568996 40 H 5.883624 6.109345 7.447976 8.459174 8.303723 41 H 2.147042 1.082846 2.147946 3.404948 3.868972 42 H 3.911359 3.405915 2.148284 1.084148 2.164126 43 H 3.411618 3.870091 3.379837 2.164123 1.084410 44 H 2.741516 3.991183 4.929726 4.986009 4.051060 45 H 3.459963 4.486664 5.711569 6.135409 5.431450 46 H 3.321286 3.651268 4.732255 5.437812 5.220904 47 H 4.003949 4.722895 5.634978 5.956071 5.402021 48 H 2.662803 3.187307 3.923556 4.231924 3.844459 31 32 33 34 35 31 C 0.000000 32 H 6.462598 0.000000 33 H 3.095682 4.161902 0.000000 34 H 4.431092 5.025290 4.972683 0.000000 35 H 2.829502 7.117555 4.767024 3.474614 0.000000 36 H 7.851289 8.752110 8.540217 5.213644 5.205340 37 H 9.139784 8.396914 9.273682 5.629305 6.813751 38 H 11.034158 9.143268 10.902216 7.018844 8.938280 39 H 9.430995 7.389897 9.490992 5.012071 8.079334 40 H 7.115866 6.464170 7.570097 2.743124 5.625152 41 H 3.368872 5.262680 4.236482 3.170479 4.520307 42 H 3.389603 7.961952 4.839107 6.929587 6.060471 43 H 2.135739 7.984992 4.097851 6.552531 4.572674 44 H 2.806335 5.154035 2.676579 3.641813 2.557132 45 H 4.104349 4.599154 3.786257 2.555155 3.024513 46 H 4.246004 7.405579 6.245842 2.639690 3.062175 47 H 4.424318 8.586994 6.822736 3.871142 2.512261 48 H 3.062474 7.870463 5.726281 3.737159 2.475361 36 37 38 39 40 36 H 0.000000 37 H 2.307381 0.000000 38 H 4.708645 2.456862 0.000000 39 H 6.300543 4.959138 4.305489 0.000000 40 H 4.762213 4.299880 4.958100 2.472724 0.000000 41 H 8.202775 8.799700 10.081398 7.318121 5.418451 42 H 11.087717 12.240265 13.913333 11.560543 9.477675 43 H 9.723867 11.164989 13.132214 11.533757 9.225331 44 H 6.025131 7.100322 9.052675 8.292987 6.099957 45 H 4.826864 5.521855 7.335903 6.663529 4.591023 46 H 5.802645 6.869040 8.445841 6.372003 4.036033 47 H 5.370506 6.959681 8.859993 7.543231 5.156026 48 H 6.700171 8.106031 9.917918 8.081642 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290375 0.000000 43 H 4.952928 2.522157 0.000000 44 H 4.477425 5.985991 4.529301 0.000000 45 H 4.562739 7.194426 6.082737 1.772403 0.000000 46 H 3.490350 6.392954 6.056196 4.762233 4.404027 47 H 4.891367 6.870014 5.981930 4.904019 4.822511 48 H 3.550515 5.128800 4.541851 4.412112 4.736102 46 47 48 46 H 0.000000 47 H 1.775436 0.000000 48 H 1.775043 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): 0.2303128 0.0724291 0.0656488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9279117882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.002572 0.000463 -0.000194 Rot= 1.000000 -0.000007 -0.000029 0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1971 191. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2810 2688. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140157 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 0.000004863 -0.000007020 0.000011850 2 9 0.000012561 -0.000007762 -0.000002147 3 9 0.000007953 -0.000001109 -0.000007168 4 8 0.000026859 0.000005212 -0.000044935 5 7 0.000003522 0.000025447 -0.000006573 6 7 0.000001907 0.000000021 0.000024542 7 7 -0.000002245 0.000023341 0.000003345 8 7 -0.000002201 0.000003367 -0.000012451 9 7 -0.000001812 0.000003297 -0.000003785 10 6 -0.000011285 -0.000026023 -0.000014779 11 6 0.000007136 -0.000024567 -0.000005027 12 6 0.000001124 -0.000012817 -0.000004703 13 6 0.000008618 0.000029141 -0.000018083 14 6 -0.000011290 -0.000026165 -0.000009478 15 6 0.000005069 0.000003294 0.000004688 16 6 -0.000009550 0.000005512 0.000009504 17 6 -0.000002122 0.000020131 -0.000015065 18 6 0.000005613 -0.000012828 0.000018288 19 6 0.000000989 -0.000009742 0.000003606 20 6 0.000002514 0.000003320 -0.000013699 21 6 -0.000004907 -0.000003922 -0.000006493 22 6 0.000003109 -0.000000002 -0.000001281 23 6 -0.000002881 0.000002292 -0.000000885 24 6 -0.000000575 0.000000172 -0.000002823 25 6 -0.000001147 0.000008297 0.000005936 26 6 -0.000005391 0.000005324 0.000007548 27 6 0.000007292 0.000001101 -0.000004167 28 6 -0.000013571 0.000002717 0.000011236 29 6 0.000005671 0.000000412 -0.000001925 30 6 0.000000610 0.000001178 0.000000122 31 6 -0.000015300 0.000012340 0.000005793 32 1 -0.000000319 0.000000531 -0.000000698 33 1 -0.000003094 0.000000792 0.000001398 34 1 -0.000007005 -0.000030070 0.000060196 35 1 -0.000001764 0.000003401 0.000004472 36 1 -0.000003105 0.000001171 -0.000001080 37 1 0.000000891 -0.000006534 0.000004147 38 1 -0.000001504 -0.000001221 -0.000000849 39 1 -0.000001032 -0.000000793 -0.000001693 40 1 0.000001539 -0.000005756 -0.000000491 41 1 -0.000002008 -0.000000410 -0.000001479 42 1 -0.000001054 0.000000947 0.000000830 43 1 0.000000823 0.000001179 -0.000001051 44 1 0.000000487 0.000002759 0.000003199 45 1 0.000001460 0.000002305 0.000002981 46 1 -0.000001732 0.000002179 -0.000001465 47 1 -0.000001914 0.000001091 -0.000001741 48 1 -0.000001802 0.000004469 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060196 RMS 0.000010930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067450 RMS 0.000006489 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= -1.21D-07 DEPred=-1.38D-07 R= 8.73D-01 Trust test= 8.73D-01 RLast= 6.14D-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 --- 0.00169 0.00319 0.00339 0.00650 0.00800 Eigenvalues --- 0.00957 0.01081 0.01307 0.01589 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 0.02515 0.03124 0.03250 Eigenvalues --- 0.04391 0.04672 0.04837 0.05175 0.05465 Eigenvalues --- 0.05559 0.05624 0.05942 0.06160 0.06596 Eigenvalues --- 0.06990 0.08359 0.08571 0.09586 0.12723 Eigenvalues --- 0.15351 0.15696 0.15858 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16019 0.16034 0.16205 0.16747 0.18317 Eigenvalues --- 0.18944 0.19387 0.20743 0.22031 0.22336 Eigenvalues --- 0.22474 0.22883 0.23303 0.23400 0.23853 Eigenvalues --- 0.23942 0.24592 0.24816 0.24969 0.25004 Eigenvalues --- 0.25025 0.25055 0.25311 0.25835 0.26707 Eigenvalues --- 0.27713 0.28296 0.29313 0.30117 0.30755 Eigenvalues --- 0.31289 0.33448 0.34166 0.34469 0.34523 Eigenvalues --- 0.34568 0.34640 0.34732 0.34799 0.35325 Eigenvalues --- 0.35419 0.35451 0.35476 0.35485 0.35499 Eigenvalues --- 0.35661 0.35830 0.35928 0.36016 0.36445 Eigenvalues --- 0.39453 0.40288 0.41019 0.41737 0.42454 Eigenvalues --- 0.43058 0.43360 0.45517 0.46521 0.46669 Eigenvalues --- 0.46867 0.46995 0.47042 0.47517 0.47726 Eigenvalues --- 0.47867 0.48121 0.49947 0.51275 0.52490 Eigenvalues --- 0.53409 0.54338 0.55494 0.57517 0.59797 Eigenvalues --- 0.63136 0.67632 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.30060814D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11801 0.15540 -0.21309 -0.13508 0.01796 RFO-DIIS coefs: -0.10401 0.06492 0.04496 0.01450 0.03641 Iteration 1 RMS(Cart)= 0.00063846 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27799 -0.00000 0.00006 -0.00002 0.00003 3.27803 R2 3.23729 -0.00001 0.00003 -0.00007 -0.00004 3.23724 R3 2.55623 -0.00001 -0.00001 -0.00002 -0.00003 2.55620 R4 2.53796 0.00001 0.00002 0.00001 0.00003 2.53799 R5 2.65035 0.00003 -0.00001 0.00008 0.00006 2.65041 R6 1.84671 0.00007 -0.00007 0.00015 0.00008 1.84680 R7 2.54835 0.00000 0.00002 0.00000 0.00002 2.54837 R8 2.54082 -0.00001 -0.00003 -0.00001 -0.00003 2.54078 R9 2.73031 -0.00001 -0.00001 0.00003 0.00002 2.73032 R10 2.49601 -0.00001 -0.00001 -0.00000 -0.00001 2.49599 R11 2.56471 0.00001 0.00001 0.00002 0.00002 2.56473 R12 2.49726 -0.00000 0.00001 0.00000 0.00001 2.49727 R13 2.46493 -0.00001 -0.00004 0.00001 -0.00004 2.46490 R14 2.60313 0.00000 0.00002 -0.00000 0.00002 2.60315 R15 2.19677 -0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04310 R18 2.93353 -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 2.95531 R22 2.87919 -0.00000 -0.00010 0.00008 -0.00002 2.87917 R23 2.89685 -0.00001 -0.00002 -0.00003 -0.00004 2.89681 R24 2.84072 -0.00000 -0.00004 0.00002 -0.00002 2.84070 R25 2.06640 0.00000 0.00000 -0.00002 -0.00001 2.06639 R26 2.06454 -0.00000 -0.00001 0.00000 -0.00001 2.06453 R27 2.06531 0.00000 0.00002 -0.00001 0.00001 2.06531 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00001 2.06499 R29 2.59098 0.00000 -0.00001 0.00002 0.00001 2.59099 R30 2.04210 0.00000 -0.00001 0.00001 0.00000 2.04210 R31 2.77560 -0.00001 0.00002 -0.00004 -0.00002 2.77558 R32 2.69991 0.00000 0.00001 -0.00001 0.00000 2.69992 R33 2.65013 0.00000 -0.00003 0.00002 -0.00001 2.65012 R34 2.64904 -0.00000 -0.00002 0.00002 -0.00000 2.64903 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 2.64947 -0.00000 -0.00004 0.00002 -0.00002 2.64945 R38 2.04963 -0.00000 -0.00001 0.00000 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00002 0.00002 -0.00000 2.64758 R40 2.61843 -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 0.00002 0.00001 2.63638 R44 2.63808 0.00000 -0.00003 0.00004 0.00001 2.63809 R45 2.61924 -0.00000 -0.00003 0.00001 -0.00002 2.61922 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 2.61727 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 1.85603 0.00001 -0.00002 0.00007 0.00006 1.85609 A3 1.91391 0.00001 -0.00000 0.00002 0.00002 1.91392 A4 2.11189 -0.00000 -0.00003 0.00001 -0.00002 2.11187 A5 2.25684 -0.00001 0.00002 -0.00003 -0.00000 2.25683 A6 1.78799 -0.00002 0.00000 -0.00003 -0.00003 1.78796 A7 1.78472 -0.00001 -0.00000 -0.00002 -0.00002 1.78469 A8 1.95973 -0.00000 0.00004 -0.00004 0.00000 1.95974 A9 2.00997 0.00001 -0.00001 0.00003 0.00002 2.00999 A10 2.12160 -0.00000 0.00002 -0.00001 0.00001 2.12160 A11 2.15159 -0.00001 -0.00001 -0.00002 -0.00003 2.15156 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 2.20911 A15 1.96621 -0.00001 -0.00001 0.00004 0.00003 1.96624 A16 1.89869 -0.00000 -0.00006 0.00001 -0.00005 1.89863 A17 1.85931 0.00000 0.00000 -0.00001 -0.00001 1.85930 A18 1.92932 0.00000 -0.00003 0.00001 -0.00002 1.92930 A19 1.91252 0.00001 0.00007 -0.00000 0.00007 1.91258 A20 1.89536 -0.00000 0.00004 -0.00005 -0.00001 1.89536 A21 1.91708 0.00000 0.00000 0.00001 0.00001 1.91709 A22 1.92667 -0.00000 -0.00007 -0.00001 -0.00007 1.92660 A23 1.87220 0.00001 -0.00002 0.00007 0.00005 1.87225 A24 1.90760 -0.00000 0.00001 -0.00002 -0.00001 1.90759 A25 1.91398 -0.00001 0.00003 -0.00004 -0.00001 1.91397 A26 1.92610 0.00000 0.00004 -0.00001 0.00003 1.92614 A27 1.94612 -0.00000 -0.00002 0.00000 -0.00002 1.94611 A28 1.92713 -0.00001 -0.00016 0.00008 -0.00008 1.92705 A29 1.88486 0.00000 0.00007 -0.00004 0.00004 1.88490 A30 1.91068 0.00001 0.00005 0.00006 0.00011 1.91079 A31 1.90307 -0.00000 0.00000 -0.00000 0.00000 1.90307 A32 1.89086 -0.00000 0.00006 -0.00011 -0.00005 1.89081 A33 1.92396 0.00000 0.00005 0.00002 0.00006 1.92402 A34 1.92596 0.00000 -0.00002 0.00001 -0.00001 1.92596 A35 1.93087 -0.00001 -0.00003 -0.00005 -0.00007 1.93080 A36 1.89651 0.00000 -0.00001 0.00002 0.00001 1.89653 A37 1.89611 0.00000 0.00001 0.00001 0.00002 1.89612 A38 1.88955 0.00000 -0.00000 -0.00001 -0.00001 1.88954 A39 1.98255 0.00000 -0.00000 0.00002 0.00001 1.98256 A40 2.14393 0.00001 -0.00005 0.00005 -0.00000 2.14393 A41 2.15642 -0.00001 0.00006 -0.00007 -0.00001 2.15641 A42 1.92745 0.00001 0.00004 -0.00001 0.00003 1.92748 A43 2.10639 -0.00001 0.00001 -0.00004 -0.00003 2.10636 A44 2.24909 0.00000 -0.00005 0.00004 -0.00001 2.24909 A45 1.99005 -0.00001 -0.00005 0.00002 -0.00003 1.99002 A46 2.08844 -0.00000 0.00003 -0.00005 -0.00002 2.08842 A47 2.20460 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 2.09861 0.00001 -0.00001 0.00006 0.00004 2.09865 A53 2.07602 -0.00001 -0.00001 -0.00004 -0.00005 2.07597 A54 2.09000 0.00000 0.00002 -0.00001 0.00001 2.09001 A55 2.09943 -0.00000 0.00001 -0.00002 -0.00002 2.09941 A56 2.09372 0.00000 -0.00002 0.00003 0.00001 2.09373 A57 2.09373 -0.00000 0.00002 -0.00002 0.00001 2.09374 A58 2.09505 0.00000 0.00001 -0.00001 0.00000 2.09505 A59 2.09440 -0.00000 -0.00003 0.00003 -0.00001 2.09439 A60 2.08973 0.00000 0.00002 -0.00002 -0.00000 2.08972 A61 2.09365 0.00000 -0.00003 0.00003 0.00001 2.09366 A62 2.09980 -0.00000 0.00001 -0.00001 -0.00000 2.09980 A63 2.10852 0.00000 0.00002 0.00000 0.00002 2.10854 A64 2.08286 0.00000 -0.00006 0.00005 -0.00001 2.08286 A65 2.09177 -0.00001 0.00004 -0.00006 -0.00001 2.09176 A66 2.10019 0.00001 0.00003 -0.00002 0.00001 2.10020 A67 2.14031 -0.00001 -0.00005 0.00005 -0.00000 2.14031 A68 2.04259 0.00000 0.00002 -0.00002 -0.00001 2.04258 A69 2.09456 -0.00000 -0.00002 0.00001 -0.00000 2.09456 A70 2.08685 0.00000 0.00005 -0.00002 0.00003 2.08688 A71 2.10177 0.00000 -0.00003 0.00001 -0.00002 2.10175 A72 2.06979 0.00000 -0.00002 0.00001 -0.00000 2.06979 A73 2.07639 -0.00000 -0.00000 -0.00001 -0.00002 2.07638 A74 2.13700 0.00000 0.00002 -0.00000 0.00002 2.13702 A75 2.06232 0.00000 -0.00001 0.00001 -0.00001 2.06231 A76 2.10102 0.00000 0.00001 0.00000 0.00001 2.10103 A77 2.11985 -0.00000 0.00000 -0.00001 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11947 -0.00000 0.00001 -0.00002 -0.00001 2.11946 A80 2.08111 0.00000 -0.00001 0.00002 0.00001 2.08112 A81 2.08274 -0.00001 -0.00001 0.00000 -0.00001 2.08273 A82 2.05314 0.00001 0.00002 -0.00001 0.00000 2.05315 A83 2.14730 -0.00000 -0.00001 0.00001 0.00000 2.14730 A84 3.14141 0.00000 -0.00005 0.00005 -0.00001 3.14141 A85 3.14207 -0.00001 -0.00003 -0.00021 -0.00025 3.14182 D1 0.00084 0.00000 -0.00006 0.00003 -0.00003 0.00081 D2 3.11746 0.00000 0.00015 -0.00006 0.00009 3.11756 D3 0.00678 -0.00000 0.00009 -0.00011 -0.00002 0.00676 D4 -3.11281 -0.00000 -0.00012 0.00008 -0.00004 -3.11285 D5 1.27960 -0.00000 0.00038 -0.00033 0.00005 1.27965 D6 -0.82514 -0.00000 0.00041 -0.00031 0.00011 -0.82503 D7 -2.92439 -0.00001 0.00041 -0.00033 0.00008 -2.92432 D8 0.00245 -0.00000 0.00002 -0.00008 -0.00006 0.00238 D9 3.11147 -0.00001 -0.00021 -0.00003 -0.00024 3.11123 D10 -0.00322 -0.00000 -0.00008 -0.00006 -0.00015 -0.00337 D11 -3.13417 0.00000 0.00005 0.00008 0.00013 -3.13403 D12 -3.10874 -0.00000 0.00017 -0.00012 0.00005 -3.10869 D13 0.04351 0.00000 0.00030 0.00002 0.00033 0.04383 D14 -1.56027 -0.00001 0.00018 -0.00007 0.00010 -1.56016 D15 2.57738 -0.00000 0.00027 -0.00012 0.00015 2.57753 D16 0.53721 0.00000 0.00025 -0.00006 0.00019 0.53740 D17 1.54168 -0.00001 -0.00010 -0.00001 -0.00011 1.54158 D18 -0.60386 -0.00000 -0.00000 -0.00005 -0.00006 -0.60391 D19 -2.64402 -0.00000 -0.00002 0.00000 -0.00002 -2.64404 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 -0.00087 -0.00001 -0.00010 -0.00025 -0.00035 -0.00122 D23 -3.13490 -0.00000 -0.00001 -0.00000 -0.00001 -3.13491 D24 0.00241 0.00001 0.00011 0.00018 0.00028 0.00270 D25 3.13288 0.00000 -0.00003 0.00002 -0.00001 3.13287 D26 -0.00827 0.00000 0.00002 0.00006 0.00008 -0.00819 D27 -3.12469 -0.00000 -0.00020 0.00015 -0.00005 -3.12474 D28 0.01382 -0.00000 0.00005 -0.00015 -0.00010 0.01372 D29 3.14148 -0.00000 0.00005 -0.00011 -0.00006 3.14143 D30 0.92715 0.00001 0.00041 0.00005 0.00046 0.92761 D31 3.04338 0.00000 0.00033 0.00004 0.00037 3.04375 D32 -1.12622 0.00000 0.00041 -0.00001 0.00040 -1.12583 D33 3.05546 0.00000 0.00030 0.00009 0.00039 3.05585 D34 -1.11150 -0.00000 0.00022 0.00008 0.00030 -1.11120 D35 1.00209 -0.00000 0.00030 0.00003 0.00033 1.00241 D36 -1.13940 0.00000 0.00037 0.00004 0.00041 -1.13899 D37 0.97682 0.00000 0.00029 0.00003 0.00032 0.97714 D38 3.09041 -0.00000 0.00037 -0.00002 0.00035 3.09075 D39 -1.05432 -0.00000 0.00010 -0.00003 0.00007 -1.05425 D40 1.07389 0.00000 0.00004 0.00010 0.00014 1.07403 D41 3.13838 -0.00000 0.00007 -0.00001 0.00006 3.13844 D42 3.11847 -0.00001 0.00014 -0.00003 0.00011 3.11858 D43 -1.03651 0.00000 0.00008 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-1.10106 D62 0.98945 -0.00000 0.00021 -0.00010 0.00011 0.98956 D63 2.36393 0.00000 -0.00079 0.00014 -0.00064 2.36329 D64 -0.80512 0.00000 -0.00055 0.00005 -0.00050 -0.80563 D65 -1.77028 -0.00000 -0.00089 0.00024 -0.00064 -1.77092 D66 1.34385 0.00000 -0.00065 0.00015 -0.00050 1.34335 D67 0.30311 0.00000 -0.00082 0.00021 -0.00061 0.30250 D68 -2.86594 0.00000 -0.00058 0.00011 -0.00047 -2.86641 D69 -0.01292 0.00000 -0.00009 0.00017 0.00007 -0.01285 D70 -3.13949 0.00000 -0.00010 0.00013 0.00003 -3.13946 D71 3.10437 0.00000 0.00013 -0.00004 0.00009 3.10447 D72 -0.02220 -0.00000 0.00013 -0.00008 0.00005 -0.02215 D73 2.87206 0.00001 0.00066 0.00051 0.00117 2.87323 D74 -0.27059 0.00001 0.00068 0.00049 0.00116 -0.26943 D75 -0.28532 0.00001 0.00066 0.00055 0.00122 -0.28410 D76 2.85521 0.00001 0.00068 0.00053 0.00121 2.85642 D77 3.13053 0.00000 0.00003 0.00006 0.00009 3.13062 D78 -0.02947 0.00000 0.00002 0.00013 0.00015 -0.02932 D79 -0.01001 0.00000 0.00002 0.00008 0.00010 -0.00992 D80 3.11317 0.00000 0.00001 0.00015 0.00016 3.11332 D81 -3.13367 -0.00000 -0.00001 -0.00007 -0.00008 -3.13374 D82 -0.00063 -0.00000 0.00004 -0.00013 -0.00009 -0.00072 D83 0.00689 -0.00000 0.00000 -0.00009 -0.00009 0.00681 D84 3.13993 -0.00000 0.00005 -0.00015 -0.00010 3.13983 D85 0.00630 -0.00000 -0.00003 -0.00001 -0.00004 0.00626 D86 3.13856 0.00000 -0.00003 0.00003 0.00000 3.13856 D87 -3.11712 -0.00000 -0.00002 -0.00008 -0.00010 -3.11722 D88 0.01514 -0.00000 -0.00002 -0.00004 -0.00006 0.01508 D89 3.13875 -0.00000 0.00001 -0.00001 -0.00000 3.13875 D90 0.00065 -0.00000 0.00002 -0.00005 -0.00003 0.00062 D91 0.00646 -0.00000 0.00001 -0.00005 -0.00004 0.00642 D92 -3.13164 -0.00000 0.00002 -0.00009 -0.00007 -3.13171 D93 3.14137 0.00000 0.00001 -0.00000 0.00001 3.14138 D94 0.00351 0.00000 -0.00001 0.00003 0.00002 0.00352 D95 -0.00372 0.00000 0.00000 0.00004 0.00004 -0.00368 D96 -3.14158 0.00000 -0.00003 0.00007 0.00004 -3.14154 D97 -0.00011 0.00000 -0.00001 0.00003 0.00002 -0.00009 D98 -3.13311 0.00000 -0.00006 0.00009 0.00004 -3.13307 D99 3.13773 0.00000 0.00001 0.00000 0.00002 3.13775 D100 0.00474 0.00000 -0.00003 0.00006 0.00003 0.00477 D101 -3.12682 0.00000 0.00000 0.00003 0.00004 -3.12679 D102 0.01490 0.00000 0.00001 0.00006 0.00007 0.01497 D103 0.00037 0.00000 -0.00007 0.00008 0.00001 0.00038 D104 -3.14109 0.00000 -0.00006 0.00011 0.00005 -3.14105 D105 -0.01164 -0.00000 -0.00010 0.00009 -0.00001 -0.01165 D106 3.12700 -0.00000 0.00005 -0.00008 -0.00003 3.12696 D107 -3.13848 -0.00000 -0.00003 0.00004 0.00001 -3.13846 D108 0.00016 -0.00000 0.00012 -0.00013 -0.00001 0.00015 D109 3.14073 0.00000 0.00000 -0.00002 -0.00001 3.14072 D110 -0.00066 0.00000 -0.00003 0.00003 0.00000 -0.00066 D111 -0.00099 -0.00000 -0.00000 -0.00005 -0.00005 -0.00104 D112 3.14080 -0.00000 -0.00004 -0.00000 -0.00004 3.14077 D113 -3.14100 -0.00000 0.00005 -0.00005 -0.00000 -3.14100 D114 0.00056 0.00000 -0.00000 0.00003 0.00002 0.00058 D115 0.00040 -0.00000 0.00008 -0.00010 -0.00002 0.00038 D116 -3.14123 0.00000 0.00003 -0.00002 0.00001 -3.14123 D117 0.00014 0.00000 -0.00003 0.00005 0.00002 0.00015 D118 -3.14082 0.00000 -0.00003 0.00004 0.00001 -3.14081 D119 -3.14142 -0.00000 0.00002 -0.00003 -0.00001 -3.14142 D120 0.00081 0.00000 0.00002 -0.00003 -0.00001 0.00080 D121 3.13826 0.00000 0.00007 -0.00010 -0.00003 3.13824 D122 -0.00042 -0.00000 -0.00007 0.00007 -0.00001 -0.00042 D123 -0.00395 0.00000 0.00008 -0.00010 -0.00002 -0.00397 D124 3.14055 -0.00000 -0.00007 0.00007 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003469 0.000006 NO RMS Displacement 0.000638 0.000004 NO Predicted change in Energy=-4.555443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.975904 6.695030 2 9 0 -1.994735 10.815071 2.800132 3 9 0 2.387365 9.360567 -0.035842 4 8 0 1.081153 8.426492 4.479662 5 7 0 1.111462 11.204266 5.090697 6 7 0 2.122457 10.931491 5.940428 7 7 0 2.690258 12.624184 4.553548 8 7 0 -0.489535 7.380711 6.490332 9 7 0 3.765295 4.212173 11.970504 10 6 0 3.042329 11.807682 5.578903 11 6 0 1.467021 12.210407 4.272769 12 6 0 -0.110543 10.433834 5.116294 13 6 0 -0.055204 9.193658 4.184259 14 6 0 -1.352727 8.342606 4.378881 15 6 0 -1.365694 7.118747 3.455914 16 6 0 -1.475875 7.893840 5.808272 17 6 0 -2.183950 7.276717 8.050216 18 6 0 -0.864593 7.031550 7.769004 19 6 0 2.980224 4.692207 11.260161 20 6 0 0.122962 6.437084 8.679303 21 6 0 -0.114243 6.362679 10.059477 22 6 0 0.816527 5.788978 10.908985 23 6 0 2.015068 5.282003 10.387295 24 6 0 2.267581 5.357670 9.011280 25 6 0 1.327036 5.930729 8.170505 26 6 0 0.069110 9.646735 2.734916 27 6 0 1.185596 9.289666 1.978407 28 6 0 1.300191 9.720204 0.665931 29 6 0 0.336349 10.505934 0.054497 30 6 0 -0.782221 10.869138 0.796891 31 6 0 -0.894907 10.438615 2.108454 32 1 0 3.999859 11.862567 6.079534 33 1 0 0.811990 12.607281 3.509656 34 1 0 0.898166 7.979808 5.329409 35 1 0 -2.211451 8.976898 4.142284 36 1 0 -2.733935 7.068988 8.956932 37 1 0 -1.027162 6.771460 10.479921 38 1 0 0.625683 5.738376 11.975480 39 1 0 3.195099 4.965162 8.608367 40 1 0 1.517033 5.983117 7.104326 41 1 0 1.958563 8.675708 2.423527 42 1 0 0.459962 10.823692 -0.974641 43 1 0 -1.569041 11.481965 0.371098 44 1 0 -0.941804 11.084197 4.839253 45 1 0 -0.251558 10.109469 6.148785 46 1 0 -0.484803 6.498723 3.638006 47 1 0 -2.260150 6.516895 3.635326 48 1 0 -1.365076 7.427162 2.407597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916454 0.000000 3 F 8.710008 5.418590 0.000000 4 O 4.634446 4.241134 4.792542 0.000000 5 N 5.441467 3.878997 5.595404 2.844346 0.000000 6 N 5.931435 5.179410 6.184964 3.081099 1.348540 7 N 7.626833 5.319446 5.639630 4.496142 2.190272 8 N 2.553731 5.260991 7.401846 2.757447 4.375127 9 N 9.342711 12.683530 13.136095 9.004322 10.161886 10 C 7.211802 5.837710 6.159765 4.060417 2.081034 11 C 6.590647 4.012402 5.247165 3.809161 1.344525 12 C 4.083971 3.010004 5.825457 2.419682 1.444825 13 C 4.031231 2.882111 4.878857 1.402538 2.495052 14 C 2.845485 3.002950 5.874888 2.437410 3.842917 15 C 3.712510 3.806383 5.594959 2.957248 5.049780 16 C 1.734659 4.225129 7.157484 2.930412 4.262411 17 C 1.713076 6.333967 9.519647 4.973102 5.919809 18 C 2.540625 6.346805 8.770129 4.068361 5.337572 19 C 8.183072 11.567704 12.237024 7.970353 9.163049 20 C 3.979654 7.629945 9.467208 4.744772 6.048243 21 C 4.695305 8.721132 10.824086 6.068166 7.045005 22 C 6.069277 9.945768 11.619510 6.954330 7.953918 23 C 6.759134 10.210700 11.198887 6.757228 7.996477 24 C 6.292431 9.302092 9.893834 5.600075 7.133741 25 C 4.977643 7.983223 8.957243 4.462242 6.110800 26 C 5.260883 2.372491 3.623989 2.357406 3.010333 27 C 6.418387 3.621684 2.346588 2.648066 3.654797 28 C 7.588155 4.075547 1.343045 4.033140 4.670826 29 C 7.835385 3.614973 2.350891 4.945796 5.143129 30 C 6.922509 2.342239 3.607701 4.795986 4.704797 31 C 5.602212 1.352685 4.066141 3.684573 3.674985 32 H 7.999194 6.912806 6.801321 4.783832 3.123139 33 H 6.771856 3.404870 5.059003 4.300273 2.134906 34 H 4.096953 4.775441 5.736735 0.977282 3.240310 35 H 2.843513 2.286311 6.225194 3.355296 4.111254 36 H 2.447825 7.244704 10.599482 6.036858 6.843638 37 H 4.419198 8.733049 11.355339 6.571699 7.298439 38 H 6.766018 10.808627 12.668687 7.976258 8.804099 39 H 7.117999 9.741221 9.731103 5.787553 7.459353 40 H 4.921661 7.362498 7.946487 3.612331 5.610667 41 H 6.555294 4.510794 2.588706 2.249366 3.771601 42 H 8.869082 4.502724 2.595565 5.990148 6.112087 43 H 7.364228 2.554637 4.507669 5.765392 5.434780 44 H 4.146883 2.310651 6.149863 3.359324 2.072087 45 H 3.494347 3.840575 6.765676 2.719283 2.043515 46 H 4.204319 4.648955 5.471440 2.622384 5.176920 47 H 3.462165 4.386606 6.569882 3.940022 5.954605 48 H 4.608831 3.468210 4.877424 3.357999 5.253455 6 7 8 9 10 6 N 0.000000 7 N 2.260761 0.000000 8 N 4.442177 6.430880 0.000000 9 N 9.176599 11.266271 7.627286 0.000000 10 C 1.320823 1.357196 5.736099 9.953240 0.000000 11 C 2.201434 1.321498 5.663185 11.336178 2.085610 12 C 2.431697 3.599834 3.369447 10.035506 3.470168 13 C 3.293388 4.409359 2.965365 10.001851 4.286358 14 C 4.606264 5.891362 2.475594 10.044270 5.723926 15 C 5.733849 6.925704 3.169223 10.357290 6.776714 16 C 4.710922 6.427064 1.304367 8.888061 5.982051 17 C 6.029405 8.036168 2.305449 7.755875 7.345136 18 C 5.241727 7.365709 1.377528 6.858378 6.547672 19 C 8.244027 10.391294 6.482172 1.162479 9.105522 20 C 5.630196 7.867214 2.461134 5.389696 6.854086 21 C 6.545490 8.796984 3.730420 4.829856 7.725772 22 C 7.268938 9.519585 4.874824 3.508328 8.341988 23 C 7.190471 9.401920 5.085659 2.591212 8.170702 24 C 6.365428 8.535353 4.248477 3.508891 7.347387 25 C 5.532952 7.729365 2.867988 4.830998 6.648098 26 C 4.017729 4.363833 4.421549 11.335446 4.647364 27 C 4.389865 4.473742 5.177609 11.501208 4.769847 28 C 5.473907 5.047668 6.526867 12.814387 5.615150 29 C 6.165668 5.501757 7.202019 13.905406 6.287761 30 C 5.907369 5.408397 6.683566 13.778414 6.194811 31 C 4.902187 4.858869 5.358727 12.559701 5.424038 32 H 2.100212 2.150291 6.356921 9.658523 1.081901 33 H 3.230209 2.148927 6.155926 12.279486 3.145720 34 H 3.253409 5.038232 1.905879 8.155957 4.394576 35 H 5.082963 6.123608 3.320563 10.940984 6.138356 36 H 6.899476 8.925909 3.349420 7.712522 8.199483 37 H 6.916137 9.121156 4.071492 5.633775 8.120607 38 H 8.101273 10.332564 5.833337 3.490914 9.142912 39 H 6.623106 8.680843 4.888504 3.492289 7.484722 40 H 5.119336 7.210180 2.521225 5.645406 6.211200 41 H 4.181388 4.545638 4.920275 10.692624 4.576047 42 H 7.112924 6.227107 8.275354 14.906851 7.112369 43 H 6.704299 6.077761 7.445176 14.691877 6.963624 44 H 3.259694 3.955384 4.080002 10.965228 4.116288 45 H 2.520929 4.186031 2.760327 9.208997 3.749451 46 H 5.634570 6.959920 2.985581 9.629235 6.662791 47 H 6.633959 7.915090 3.468763 10.540063 7.738618 48 H 6.076521 6.932523 4.175818 11.318395 6.976487 11 12 13 14 15 11 C 0.000000 12 C 2.521201 0.000000 13 C 3.380204 1.552350 0.000000 14 C 4.787706 2.541660 1.563884 0.000000 15 C 5.883581 3.914341 2.559907 1.532927 0.000000 16 C 5.445288 2.965558 2.518978 1.503235 2.479213 17 C 7.206941 4.782709 4.811637 3.912257 4.669273 18 C 6.669381 4.379612 4.263827 3.667435 4.342977 19 C 10.374814 8.959142 8.918816 8.913579 9.256423 20 C 7.386156 5.359437 5.275971 4.929737 5.473989 21 C 8.377489 6.403857 6.521972 6.141916 6.763491 22 C 9.257282 7.482608 7.587734 7.339546 7.879000 23 C 9.256920 7.670922 7.620021 7.537265 7.927624 24 C 8.369850 6.825967 6.588647 6.593602 6.867617 25 C 7.392313 5.627858 5.333615 5.232082 5.557836 26 C 3.300237 2.514510 1.523590 2.534757 2.994866 27 C 3.724786 3.582657 2.532703 3.619707 3.661283 28 C 4.386140 4.722835 3.806965 4.766734 4.653872 29 C 4.688013 5.081998 4.350898 5.121842 5.093096 30 C 4.351990 4.392935 3.848382 4.420350 4.634250 31 C 3.660903 3.108432 2.562027 3.123730 3.613697 32 H 3.130602 4.456963 5.211400 6.628162 7.627344 33 H 1.081164 2.855910 3.586075 4.860967 5.905014 34 H 4.397506 2.661796 1.921905 2.470151 3.062103 35 H 4.899363 2.735904 2.167520 1.093486 2.153864 36 H 8.125491 5.740634 5.870965 4.948574 5.668841 37 H 8.621591 6.559091 6.815211 6.308501 7.040730 38 H 10.095880 8.344926 8.550187 8.270697 8.857426 39 H 8.618424 7.282047 6.929457 7.069540 7.210169 40 H 6.841006 5.139082 4.615875 4.607685 4.786511 41 H 4.019379 3.824029 2.724648 3.859923 3.813219 42 H 5.520186 6.130004 5.434764 6.172668 6.057183 43 H 4.997133 5.073724 4.697685 5.095556 5.347440 44 H 2.718766 1.091200 2.188428 2.810182 4.221149 45 H 3.299529 1.091392 2.176380 2.732570 4.175796 46 H 6.069257 4.220249 2.783095 2.168431 1.092500 47 H 6.834780 4.707068 3.511150 2.170141 1.092917 48 H 5.863368 4.236859 2.827154 2.173512 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430746 0.000000 18 C 2.227482 1.371091 0.000000 19 C 7.735009 6.606976 5.695904 0.000000 20 C 3.594612 2.534280 1.468775 4.227218 0.000000 21 C 4.719241 3.025935 2.501336 3.715890 1.402384 22 C 5.975184 4.403270 3.772218 2.451084 2.423336 23 C 6.322644 5.203131 4.267178 1.428734 2.798484 24 C 5.541198 4.941914 3.762398 2.451157 2.423785 25 C 4.158155 3.762070 2.485205 3.716577 1.401808 26 C 3.860717 6.240648 5.749177 10.281135 6.755775 27 C 4.868226 7.229984 6.544721 10.512292 7.359920 28 C 6.122567 8.522766 7.897392 11.846560 8.739501 29 C 6.573669 8.983946 8.545597 12.897923 9.538782 30 C 5.869199 8.214685 7.958908 12.719689 9.088172 31 C 4.527920 6.853012 6.606878 11.480052 7.760436 32 H 6.768164 7.946893 7.060873 8.904640 7.157164 33 H 5.721406 7.616249 7.213996 11.288045 8.079067 34 H 2.423380 4.170920 3.155652 7.093455 3.768651 35 H 2.118869 4.261844 4.330301 9.796746 5.699534 36 H 3.489578 1.080633 2.215178 6.603451 2.939088 37 H 4.825493 2.738048 2.728213 4.581616 2.162594 38 H 6.862726 5.066382 4.646252 2.673950 3.406714 39 H 6.183500 5.881240 4.632018 2.674451 3.407288 40 H 3.779962 4.033037 2.685731 4.591115 2.151761 41 H 4.884996 7.125814 6.264790 9.746701 6.893156 42 H 7.638024 10.050839 9.622168 13.915359 10.609173 43 H 6.515074 8.776736 8.662070 13.615004 9.866102 44 H 3.376775 5.133237 5.001335 9.872583 6.121713 45 H 2.554195 3.920978 3.531927 8.118948 4.475511 46 H 2.763807 4.791657 4.182499 8.565464 5.078175 47 H 2.689379 4.480446 4.393148 9.430224 5.579185 48 H 3.434335 5.703713 5.399230 10.233744 6.521412 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410247 1.402029 0.000000 24 C 2.789596 2.427523 1.401037 0.000000 25 C 2.414970 2.789263 2.410061 1.385614 0.000000 26 C 8.029187 9.069528 9.022003 7.913412 6.703484 27 C 8.692556 9.599284 9.351940 8.129734 7.045888 28 C 10.075332 10.982196 10.710443 9.466382 8.407108 29 C 10.838322 11.844837 11.699328 10.509911 9.369287 30 C 10.322299 11.428843 11.446254 10.351509 9.121788 31 C 8.968916 10.099380 10.178301 9.135991 7.874422 32 H 7.938171 8.387233 8.111721 7.342316 6.833947 33 H 9.096874 10.061776 10.119733 9.216478 8.158745 34 H 5.100355 5.994837 5.840191 4.723036 3.529090 35 H 6.800412 8.069680 8.397373 7.541065 6.166570 36 H 2.928697 4.249085 5.271839 5.286466 4.290173 37 H 1.085032 2.132734 3.388543 3.874408 3.403304 38 H 2.146697 1.084616 2.158935 3.409875 3.873852 39 H 3.874341 3.410149 2.158111 1.084754 2.147953 40 H 3.396770 3.873477 3.393741 2.142657 1.084241 41 H 8.243444 9.035511 8.656906 7.382639 6.400116 42 H 11.915625 12.911083 12.736650 11.526643 10.408006 43 H 11.053878 12.212621 12.312984 11.264076 10.001711 44 H 7.087195 8.244557 8.555075 7.778115 6.542408 45 H 5.417639 6.516668 6.812268 6.092580 4.903180 46 H 6.433593 7.420535 7.299498 6.144078 4.914155 47 H 6.774837 7.931073 8.086503 7.123554 5.811999 48 H 7.826173 8.928418 8.927635 7.815857 6.534362 26 27 28 29 30 26 C 0.000000 27 C 1.395115 0.000000 28 C 2.408663 1.386034 0.000000 29 C 2.827417 2.429395 1.385718 0.000000 30 C 2.444376 2.786219 2.381940 1.390779 0.000000 31 C 1.396015 2.380229 2.723131 2.395676 1.385007 32 H 5.616688 5.599924 6.417556 7.180727 7.194547 33 H 3.149115 3.672993 4.081706 4.071857 3.594682 34 H 3.193333 3.609371 4.993860 5.875513 5.631665 35 H 2.762304 4.039815 4.996915 5.053636 4.100600 36 H 7.294883 8.306259 9.593947 10.024599 9.210678 37 H 8.333914 9.138566 10.508381 11.157729 10.517225 38 H 10.048535 10.623870 12.008989 12.842241 12.380135 39 H 8.135500 8.166750 9.448989 10.584956 10.568593 40 H 5.883054 6.108860 7.447535 8.458722 8.303223 41 H 2.147065 1.082845 2.147922 3.404939 3.868976 42 H 3.911369 3.405918 2.148289 1.084147 2.164120 43 H 3.411634 3.870096 3.379826 2.164113 1.084409 44 H 2.741620 3.991317 4.929872 4.986177 4.051223 45 H 3.459979 4.486596 5.711492 6.135403 5.431525 46 H 3.321501 3.651556 4.732586 5.438158 5.221198 47 H 4.004009 4.723008 5.635116 5.956222 5.402130 48 H 2.662805 3.187327 3.923658 4.232111 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.461877 0.000000 33 H 3.095154 4.161897 0.000000 34 H 4.431185 5.025834 4.973171 0.000000 35 H 2.829552 7.117612 4.766664 3.474647 0.000000 36 H 7.850991 8.752246 8.539267 5.213509 5.205185 37 H 9.140403 8.399626 9.274905 5.629810 6.814113 38 H 11.034611 9.146199 10.903519 7.019154 8.938474 39 H 9.430572 7.390319 9.490945 5.011542 8.079028 40 H 7.115311 6.463943 7.569563 2.742280 5.624768 41 H 3.368887 5.262067 4.236929 3.170626 4.520382 42 H 3.389607 7.960623 4.838805 6.929701 6.060529 43 H 2.135754 7.983969 4.097095 6.552638 4.572734 44 H 2.806464 5.154047 2.676453 3.641837 2.557045 45 H 4.104450 4.599206 3.786185 2.555133 3.024887 46 H 4.246229 7.405679 6.246008 2.639519 3.062182 47 H 4.424377 8.587088 6.822510 3.871046 2.512169 48 H 3.062580 7.870100 5.726062 3.736934 2.475312 36 37 38 39 40 36 H 0.000000 37 H 2.306750 0.000000 38 H 4.708417 2.456798 0.000000 39 H 6.300875 4.959124 4.305485 0.000000 40 H 4.762562 4.299890 4.958078 2.472706 0.000000 41 H 8.202833 8.800352 10.081879 7.317747 5.418014 42 H 11.087603 12.240879 13.913789 11.560164 9.477251 43 H 9.723574 11.165608 13.132681 11.533358 9.224834 44 H 6.024028 7.100994 9.053206 8.292332 6.098972 45 H 4.826221 5.522916 7.336646 6.662798 4.589963 46 H 5.802997 6.868795 8.445400 6.371654 4.035911 47 H 5.371105 6.959421 8.859587 7.543126 5.156161 48 H 6.700437 8.105958 9.917636 8.081224 5.696586 41 42 43 44 45 41 H 0.000000 42 H 4.290360 0.000000 43 H 4.952932 2.522141 0.000000 44 H 4.477575 5.986166 4.529465 0.000000 45 H 4.562659 7.194413 6.082859 1.772401 0.000000 46 H 3.490596 6.393313 6.056481 4.762186 4.404078 47 H 4.891470 6.870176 5.982035 4.903848 4.822708 48 H 3.550451 5.129008 4.542066 4.412031 4.736157 46 47 48 46 H 0.000000 47 H 1.775442 0.000000 48 H 1.775045 1.771176 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303297 0.0724250 0.0656479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9372117642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.001087 0.000066 0.000136 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 3.44D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140161 A.U. after 6 cycles NFock= 6 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 0.000011139 -0.000007495 0.000002432 2 9 0.000003930 -0.000004701 0.000002289 3 9 -0.000001652 0.000000874 -0.000000481 4 8 0.000013685 0.000005010 -0.000027220 5 7 0.000002493 -0.000003733 0.000002796 6 7 0.000006003 -0.000013965 -0.000002550 7 7 0.000008801 -0.000017394 -0.000019954 8 7 0.000002856 -0.000006660 -0.000000843 9 7 -0.000005977 -0.000004739 -0.000005462 10 6 -0.000017481 0.000018384 0.000013989 11 6 -0.000001266 0.000011093 0.000009884 12 6 0.000002390 0.000003058 -0.000006671 13 6 0.000005561 0.000001562 0.000005232 14 6 0.000004838 -0.000005776 -0.000003994 15 6 -0.000005712 0.000002303 0.000003297 16 6 -0.000025807 0.000008785 0.000000990 17 6 -0.000000101 0.000010570 -0.000004607 18 6 0.000003025 -0.000006446 0.000010201 19 6 0.000007061 0.000006450 0.000005643 20 6 0.000001998 0.000002137 -0.000010652 21 6 -0.000000171 -0.000004851 0.000002806 22 6 -0.000006245 0.000003064 -0.000002704 23 6 0.000002401 -0.000008278 -0.000003136 24 6 -0.000004421 -0.000000080 -0.000001752 25 6 0.000001810 0.000005468 0.000001915 26 6 -0.000000236 0.000000837 0.000000061 27 6 0.000002220 -0.000001883 0.000001724 28 6 -0.000000265 0.000002706 -0.000003528 29 6 0.000004077 -0.000001269 -0.000001131 30 6 0.000000027 -0.000000513 0.000006781 31 6 -0.000006815 0.000009275 -0.000001180 32 1 0.000000441 -0.000001814 -0.000000603 33 1 0.000001711 0.000000396 -0.000000061 34 1 -0.000008024 -0.000006153 0.000022170 35 1 -0.000001235 0.000007815 -0.000001022 36 1 -0.000003314 0.000001977 -0.000001473 37 1 0.000001097 -0.000004159 0.000002618 38 1 -0.000000900 -0.000001861 0.000000670 39 1 0.000000855 -0.000001595 -0.000002032 40 1 0.000002482 -0.000004597 0.000001135 41 1 -0.000001966 0.000000626 0.000002276 42 1 0.000000030 0.000000965 0.000000802 43 1 -0.000000119 0.000001344 0.000000397 44 1 -0.000002296 0.000001566 0.000003324 45 1 0.000000843 -0.000002663 -0.000000245 46 1 0.000001511 0.000002278 0.000000516 47 1 0.000001241 0.000001226 -0.000001184 48 1 -0.000000525 0.000000855 -0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027220 RMS 0.000006570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023643 RMS 0.000003569 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= -4.72D-08 DEPred=-4.56D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.17D-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 0.00511 0.00776 Eigenvalues --- 0.00940 0.00960 0.01311 0.01603 0.01626 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 0.02283 Eigenvalues --- 0.02452 0.02494 0.02517 0.03128 0.04197 Eigenvalues --- 0.04619 0.04851 0.05192 0.05320 0.05523 Eigenvalues --- 0.05603 0.05799 0.05948 0.06145 0.06673 Eigenvalues --- 0.07018 0.08398 0.08575 0.09642 0.12751 Eigenvalues --- 0.15529 0.15682 0.15903 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16021 0.16034 0.16364 0.16881 0.18369 Eigenvalues --- 0.18954 0.19334 0.21158 0.22037 0.22383 Eigenvalues --- 0.22476 0.22892 0.23330 0.23441 0.23829 Eigenvalues --- 0.23958 0.24644 0.24696 0.24959 0.24986 Eigenvalues --- 0.25029 0.25148 0.25458 0.25861 0.26796 Eigenvalues --- 0.27725 0.28292 0.29331 0.30241 0.30798 Eigenvalues --- 0.31254 0.33313 0.34122 0.34466 0.34527 Eigenvalues --- 0.34556 0.34596 0.34716 0.34830 0.35323 Eigenvalues --- 0.35419 0.35452 0.35482 0.35493 0.35519 Eigenvalues --- 0.35668 0.35834 0.35942 0.36029 0.36394 Eigenvalues --- 0.39832 0.40275 0.41020 0.41738 0.42461 Eigenvalues --- 0.43046 0.43687 0.45506 0.46566 0.46747 Eigenvalues --- 0.46776 0.46946 0.47043 0.47519 0.47772 Eigenvalues --- 0.47948 0.48171 0.50060 0.51318 0.52371 Eigenvalues --- 0.52680 0.54218 0.54589 0.57065 0.59996 Eigenvalues --- 0.63668 0.67926 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=-6.02806985D-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: 1.89233 -0.62994 -0.30735 -0.04763 0.08164 RFO-DIIS coefs: 0.01095 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068868 RMS(Int)= 0.00000018 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 3.27803 -0.00001 0.00002 -0.00000 0.00002 3.27805 R2 3.23724 -0.00000 -0.00004 0.00001 -0.00004 3.23721 R3 2.55620 -0.00000 -0.00004 0.00001 -0.00003 2.55618 R4 2.53799 -0.00000 0.00005 -0.00002 0.00003 2.53801 R5 2.65041 0.00000 0.00008 -0.00005 0.00003 2.65045 R6 1.84680 0.00002 0.00013 -0.00008 0.00005 1.84685 R7 2.54837 -0.00000 0.00005 -0.00002 0.00003 2.54840 R8 2.54078 0.00000 -0.00007 0.00004 -0.00003 2.54076 R9 2.73032 -0.00001 0.00003 -0.00003 0.00000 2.73032 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 2.49727 -0.00001 0.00005 -0.00004 0.00001 2.49728 R13 2.46490 0.00001 -0.00004 0.00001 -0.00003 2.46487 R14 2.60315 0.00000 0.00002 0.00001 0.00003 2.60318 R15 2.19677 -0.00001 -0.00000 -0.00000 -0.00001 2.19676 R16 2.04450 -0.00000 0.00001 -0.00001 -0.00000 2.04450 R17 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04311 R18 2.93352 -0.00001 -0.00003 -0.00001 -0.00005 2.93347 R19 2.06207 0.00000 0.00001 0.00000 0.00001 2.06208 R20 2.06243 0.00000 0.00001 -0.00000 0.00001 2.06244 R21 2.95531 0.00000 0.00010 -0.00006 0.00004 2.95535 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 2.84070 R25 2.06639 0.00001 -0.00001 0.00002 0.00001 2.06640 R26 2.06453 0.00000 -0.00002 0.00001 -0.00001 2.06452 R27 2.06531 -0.00000 0.00002 -0.00002 0.00001 2.06532 R28 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 R29 2.59099 0.00000 0.00001 0.00001 0.00001 2.59100 R30 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R31 2.77558 0.00000 -0.00003 0.00002 -0.00001 2.77557 R32 2.69992 0.00000 0.00002 -0.00001 0.00001 2.69993 R33 2.65012 0.00001 -0.00003 0.00003 -0.00000 2.65012 R34 2.64903 0.00000 -0.00003 0.00003 -0.00000 2.64903 R35 2.61652 -0.00000 0.00002 -0.00002 -0.00000 2.61652 R36 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05041 R37 2.64945 0.00000 -0.00005 0.00003 -0.00002 2.64943 R38 2.04963 0.00000 -0.00001 0.00001 -0.00000 2.04963 R39 2.64758 -0.00000 -0.00001 0.00001 -0.00001 2.64757 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 2.04892 R43 2.63638 -0.00000 0.00001 -0.00000 0.00001 2.63639 R44 2.63809 -0.00000 0.00002 -0.00003 -0.00000 2.63808 R45 2.61922 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 -0.00000 2.61862 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 0.00003 -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 1.56488 A2 1.85609 -0.00001 0.00006 -0.00013 -0.00007 1.85602 A3 1.91392 0.00000 -0.00003 0.00004 0.00001 1.91394 A4 2.11187 0.00000 0.00002 -0.00004 -0.00002 2.11185 A5 2.25683 -0.00000 -0.00000 -0.00000 -0.00000 2.25683 A6 1.78796 -0.00001 0.00005 -0.00007 -0.00003 1.78794 A7 1.78469 -0.00000 0.00001 -0.00003 -0.00002 1.78468 A8 1.95974 0.00000 0.00002 0.00001 0.00003 1.95976 A9 2.00999 0.00001 -0.00005 0.00007 0.00003 2.01002 A10 2.12160 -0.00000 0.00006 -0.00005 0.00001 2.12161 A11 2.15156 -0.00000 -0.00001 -0.00002 -0.00003 2.15153 A12 1.92820 0.00000 0.00002 -0.00001 0.00001 1.92820 A13 2.14582 0.00000 -0.00003 0.00003 -0.00000 2.14582 A14 2.20911 -0.00000 0.00001 -0.00002 -0.00001 2.20910 A15 1.96624 -0.00001 0.00007 -0.00006 0.00000 1.96624 A16 1.89863 0.00000 -0.00007 0.00004 -0.00003 1.89860 A17 1.85930 0.00000 -0.00006 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-0.00000 0.00000 -0.00000 0.00038 D116 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14122 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 -3.14143 D120 0.00080 0.00000 -0.00002 0.00002 -0.00000 0.00080 D121 3.13824 0.00000 -0.00009 0.00009 0.00000 3.13824 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 3.14055 -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 0.004225 0.000006 NO RMS Displacement 0.000689 0.000004 NO Predicted change in Energy=-2.981975D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964280 7.976777 6.695389 2 9 0 -1.994602 10.815092 2.800287 3 9 0 2.387374 9.360468 -0.035818 4 8 0 1.081208 8.426398 4.479692 5 7 0 1.111424 11.204432 5.090407 6 7 0 2.122625 10.931886 5.939989 7 7 0 2.690106 12.624158 4.552435 8 7 0 -0.489603 7.380577 6.490439 9 7 0 3.765058 4.211507 11.970446 10 6 0 3.042329 11.808087 5.578088 11 6 0 1.466785 12.210319 4.272103 12 6 0 -0.110447 10.433797 5.116312 13 6 0 -0.055131 9.193630 4.184306 14 6 0 -1.352672 8.342583 4.378990 15 6 0 -1.365602 7.118684 3.456117 16 6 0 -1.475811 7.893995 5.808435 17 6 0 -2.183826 7.277538 8.050572 18 6 0 -0.864603 7.031760 7.769237 19 6 0 2.980108 4.691812 11.260157 20 6 0 0.122874 6.437066 8.679462 21 6 0 -0.114815 6.361470 10.059486 22 6 0 0.815940 5.787650 10.908929 23 6 0 2.014951 5.281701 10.387345 24 6 0 2.267913 5.358477 9.011478 25 6 0 1.327386 5.931658 8.170767 26 6 0 0.069173 9.646678 2.734985 27 6 0 1.185640 9.289575 1.978457 28 6 0 1.300219 9.720137 0.665995 29 6 0 0.336409 10.505920 0.054584 30 6 0 -0.782134 10.869157 0.797008 31 6 0 -0.894821 10.438622 2.108571 32 1 0 3.999969 11.863163 6.078490 33 1 0 0.811571 12.606966 3.509026 34 1 0 0.898119 7.979678 5.329430 35 1 0 -2.211391 8.976867 4.142329 36 1 0 -2.733771 7.070277 8.957418 37 1 0 -1.028136 6.769344 10.479929 38 1 0 0.624689 5.736140 11.975307 39 1 0 3.195778 4.966735 8.608621 40 1 0 1.517757 5.984862 7.104698 41 1 0 1.958589 8.675567 2.423536 42 1 0 0.460012 10.823686 -0.974550 43 1 0 -1.568937 11.482020 0.371233 44 1 0 -0.941865 11.084036 4.839425 45 1 0 -0.251168 10.109472 6.148859 46 1 0 -0.484736 6.498652 3.638275 47 1 0 -2.260088 6.516861 3.635500 48 1 0 -1.364927 7.427071 2.407791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916108 0.000000 3 F 8.709991 5.418592 0.000000 4 O 4.634376 4.241093 4.792535 0.000000 5 N 5.441056 3.878612 5.595215 2.844532 0.000000 6 N 5.931264 5.179085 6.184636 3.081312 1.348554 7 N 7.626433 5.318763 5.638740 4.496114 2.190268 8 N 2.553720 5.261001 7.401959 2.757587 4.375528 9 N 9.342776 12.683565 13.136217 9.004430 10.162565 10 C 7.211564 5.837199 6.159201 4.060578 2.081016 11 C 6.590108 4.011745 5.246648 3.809176 1.344511 12 C 4.083478 3.009884 5.825426 2.419706 1.444825 13 C 4.031057 2.882047 4.878843 1.402556 2.495034 14 C 2.845487 3.002944 5.874909 2.437404 3.842924 15 C 3.712812 3.806466 5.595001 2.957143 5.049742 16 C 1.734670 4.225033 7.157516 2.930419 4.262434 17 C 1.713057 6.333686 9.519672 4.973078 5.919607 18 C 2.540640 6.346728 8.770240 4.068451 5.337791 19 C 8.183144 11.567700 12.237105 7.970424 9.163625 20 C 3.979670 7.629909 9.467331 4.744883 6.048664 21 C 4.695297 8.721485 10.824514 6.068648 7.046254 22 C 6.069288 9.946074 11.619893 6.954742 7.955127 23 C 6.759195 10.210699 11.198990 6.757319 7.997041 24 C 6.292504 9.301751 9.893623 5.599776 7.133545 25 C 4.977715 7.982831 8.957028 4.461879 6.110434 26 C 5.260722 2.372472 3.623993 2.357392 3.010132 27 C 6.418311 3.621677 2.346592 2.648048 3.654643 28 C 7.588073 4.075534 1.343059 4.033115 4.670567 29 C 7.835266 3.614981 2.350891 4.945777 5.142769 30 C 6.922321 2.342249 3.607703 4.795965 4.704386 31 C 5.601985 1.352672 4.066155 3.684556 3.674620 32 H 7.999083 6.912304 6.800640 4.784002 3.123128 33 H 6.771160 3.404075 5.058540 4.300238 2.134895 34 H 4.096825 4.775350 5.736755 0.977310 3.240629 35 H 2.843437 2.286295 6.225166 3.355299 4.111204 36 H 2.447785 7.244327 10.599500 6.036817 6.843284 37 H 4.419196 8.733787 11.356081 6.572518 7.300320 38 H 6.765995 10.809136 12.669251 7.976850 8.805735 39 H 7.118084 9.740639 9.730608 5.786944 7.458634 40 H 4.921779 7.361775 7.945938 3.611416 5.609491 41 H 6.555278 4.510790 2.588700 2.249369 3.771611 42 H 8.868970 4.502733 2.595563 5.990128 6.111711 43 H 7.364011 2.554660 4.507668 5.765373 5.434334 44 H 4.146061 2.310556 6.150001 3.359356 2.072072 45 H 3.494003 3.840624 6.765586 2.719206 2.043506 46 H 4.204633 4.649040 5.471560 2.622283 5.176947 47 H 3.462682 4.386668 6.569899 3.939956 5.954593 48 H 4.609078 3.468319 4.877399 3.357827 5.253304 6 7 8 9 10 6 N 0.000000 7 N 2.260780 0.000000 8 N 4.442805 6.431294 0.000000 9 N 9.177554 11.267436 7.627295 0.000000 10 C 1.320817 1.357202 5.736704 9.954527 0.000000 11 C 2.201445 1.321501 5.663468 11.336999 2.085600 12 C 2.431696 3.599825 3.369589 10.035715 3.470145 13 C 3.293413 4.409123 2.965497 10.001968 4.286289 14 C 4.606397 5.891182 2.475593 10.044260 5.723949 15 C 5.733921 6.925383 3.169080 10.357082 6.776660 16 C 4.711139 6.427040 1.304352 8.888071 5.982204 17 C 6.029455 8.036076 2.305433 7.755977 7.345185 18 C 5.242200 7.366050 1.377542 6.858407 6.548172 19 C 8.244877 10.392293 6.482173 1.162476 9.106654 20 C 5.630908 7.867855 2.461131 5.389731 6.854897 21 C 6.547144 8.798662 3.730569 4.829858 7.727621 22 C 7.270554 9.521311 4.874927 3.508325 8.343880 23 C 7.191326 9.402856 5.085661 2.591216 8.171792 24 C 6.365379 8.535306 4.248343 3.508914 7.347473 25 C 5.532726 7.729094 2.867807 4.831017 6.647965 26 C 4.017520 4.363233 4.421637 11.335536 4.646997 27 C 4.389631 4.473056 5.177711 11.501305 4.769439 28 C 5.473545 5.046736 6.526955 12.814486 5.614548 29 C 6.165225 5.500681 7.202102 13.905503 6.287030 30 C 5.906929 5.407376 6.683631 13.778497 6.194097 31 C 4.901841 4.858060 5.358788 12.559778 5.423480 32 H 2.100210 2.150279 6.357636 9.660133 1.081901 33 H 3.230222 2.148929 6.156055 12.280165 3.145713 34 H 3.253879 5.038466 1.905947 8.156074 4.395019 35 H 5.083047 6.123365 3.320589 10.941024 6.138305 36 H 6.899383 8.925689 3.349413 7.712696 8.199393 37 H 6.918461 9.123561 4.071812 5.633727 8.123156 38 H 8.103373 10.334881 5.833489 3.490909 9.145377 39 H 6.622407 8.680120 4.888288 3.492323 7.484101 40 H 5.118150 7.208932 2.520878 5.645410 6.210057 41 H 4.181307 4.545185 4.920400 10.692739 4.575847 42 H 7.112442 6.225961 8.275435 14.906951 7.111574 43 H 6.703828 6.076708 7.445231 14.691957 6.962861 44 H 3.259676 3.955447 4.079950 10.965320 4.116270 45 H 2.520889 4.186086 2.760506 9.209068 3.749426 46 H 5.634694 6.959680 2.985407 9.628959 6.662820 47 H 6.634100 7.914814 3.468617 10.539847 7.738628 48 H 6.076444 6.931992 4.175687 11.318169 6.976245 11 12 13 14 15 11 C 0.000000 12 C 2.521186 0.000000 13 C 3.379992 1.552323 0.000000 14 C 4.787498 2.541642 1.563904 0.000000 15 C 5.883280 3.914285 2.559882 1.532902 0.000000 16 C 5.445166 2.965442 2.518964 1.503233 2.479244 17 C 7.206671 4.782337 4.811524 3.912244 4.669447 18 C 6.669542 4.379568 4.263878 3.667458 4.342989 19 C 10.375500 8.959283 8.918896 8.913562 9.256238 20 C 7.386566 5.359508 5.276055 4.929736 5.473892 21 C 8.378800 6.404594 6.522456 6.142079 6.763307 22 C 9.258603 7.483266 7.588150 7.339664 7.878780 23 C 9.257560 7.671062 7.620113 7.537256 7.927456 24 C 8.369661 6.825524 6.588363 6.593442 6.867517 25 C 7.391928 5.627283 5.333262 5.231907 5.557800 26 C 3.299743 2.514466 1.523560 2.534769 2.994889 27 C 3.724325 3.582627 2.532683 3.619720 3.661295 28 C 4.385518 4.722776 3.806927 4.766740 4.653916 29 C 4.687237 5.081926 4.350863 5.121865 5.093194 30 C 4.351165 4.392846 3.848339 4.420371 4.634366 31 C 3.660186 3.108340 2.561984 3.123749 3.613793 32 H 3.130587 4.456949 5.211350 6.628239 7.627337 33 H 1.081166 2.855898 3.585810 4.860632 5.904584 34 H 4.397686 2.661827 1.921893 2.470040 3.061869 35 H 4.899084 2.735919 2.167534 1.093490 2.153854 36 H 8.125077 5.740138 5.870804 4.948556 5.669086 37 H 8.623569 6.560392 6.816067 6.308872 7.040586 38 H 10.097696 8.345909 8.550794 8.270885 8.857159 39 H 8.617674 7.281216 6.928897 7.069266 7.210087 40 H 6.839774 5.137873 4.615069 4.607353 4.786591 41 H 4.019147 3.824046 2.724659 3.859939 3.813181 42 H 5.519394 6.129930 5.434726 6.172688 6.057286 43 H 4.996280 5.073632 4.697644 5.095581 5.347575 44 H 2.718816 1.091208 2.188404 2.810040 4.221031 45 H 3.299566 1.091395 2.176389 2.732700 4.175839 46 H 6.069045 4.220195 2.783095 2.168422 1.092496 47 H 6.834494 4.707032 3.511142 2.170125 1.092920 48 H 5.862910 4.236768 2.827066 2.173462 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430737 0.000000 18 C 2.227503 1.371096 0.000000 19 C 7.735016 6.607089 5.695936 0.000000 20 C 3.594612 2.534316 1.468768 4.227255 0.000000 21 C 4.719362 3.025842 2.501342 3.715901 1.402382 22 C 5.975270 4.403245 3.772227 2.451091 2.423346 23 C 6.322651 5.203230 4.267204 1.428740 2.798516 24 C 5.541102 4.942076 3.762405 2.451167 2.423795 25 C 4.158040 3.762240 2.485209 3.716590 1.401805 26 C 3.860695 6.240536 5.749210 10.281186 6.755834 27 C 4.868233 7.229949 6.544796 10.512350 7.360010 28 C 6.122567 8.522724 7.897460 11.846618 8.739585 29 C 6.573666 8.983865 8.545646 12.897978 9.538851 30 C 5.869172 8.214539 7.958919 12.719731 9.088210 31 C 4.527877 6.852836 6.606872 11.480088 7.760462 32 H 6.768411 7.947099 7.061526 8.906069 7.158174 33 H 5.721144 7.615828 7.214006 11.288589 8.079318 34 H 2.423289 4.170850 3.155692 7.093537 3.768736 35 H 2.118867 4.261788 4.330328 9.796776 5.699557 36 H 3.489566 1.080633 2.215186 6.603644 2.939155 37 H 4.825776 2.737820 2.728270 4.581584 2.162617 38 H 6.862853 5.066281 4.646251 2.673959 3.406715 39 H 6.183335 5.881442 4.632017 2.674461 3.407291 40 H 3.779753 4.033286 2.685748 4.591110 2.151759 41 H 4.885028 7.125841 6.264905 9.746778 6.893283 42 H 7.638022 10.050764 9.622220 13.915417 10.609243 43 H 6.515041 8.776559 8.662064 13.615043 9.866126 44 H 3.376454 5.132578 5.001071 9.872599 6.121592 45 H 2.554208 3.920654 3.531889 8.118963 4.475536 46 H 2.763839 4.791861 4.182505 8.565215 5.078046 47 H 2.689468 4.480771 4.393209 9.430051 5.579107 48 H 3.434340 5.703851 5.399230 10.233540 6.521312 21 22 23 24 25 21 C 0.000000 22 C 1.384604 0.000000 23 C 2.410248 1.402020 0.000000 24 C 2.789571 2.427495 1.401033 0.000000 25 C 2.414941 2.789237 2.410064 1.385613 0.000000 26 C 8.029617 9.069901 9.022067 7.913121 6.703148 27 C 8.692986 9.599661 9.352017 8.129467 7.045595 28 C 10.075745 10.982562 10.710519 9.466129 8.406837 29 C 10.838732 11.845202 11.699398 10.509654 9.369009 30 C 10.322696 11.429195 11.446306 10.351227 9.121475 31 C 8.969316 10.099730 10.178345 9.135693 7.874081 32 H 7.940302 8.389460 8.113087 7.342573 6.833965 33 H 9.097963 10.062885 10.120223 9.216209 8.158286 34 H 5.100790 5.995210 5.840282 4.722765 3.528718 35 H 6.800638 8.069864 8.397407 7.540923 6.166405 36 H 2.928462 4.248996 5.272006 5.286778 4.290486 37 H 1.085029 2.132693 3.388514 3.874381 3.403297 38 H 2.146689 1.084616 2.158926 3.409852 3.873826 39 H 3.874315 3.410124 2.158105 1.084753 2.147948 40 H 3.396748 3.873449 3.393731 2.142639 1.084239 41 H 8.243893 9.035906 8.657007 7.382395 6.399853 42 H 11.916029 12.911445 12.736723 11.526395 10.407742 43 H 11.054263 12.212965 12.313030 11.263793 10.001397 44 H 7.087713 8.245027 8.555073 7.777579 6.541738 45 H 5.418405 6.517295 6.812300 6.091988 4.902456 46 H 6.433320 7.420221 7.299271 6.143971 4.914138 47 H 6.774507 7.930729 8.086346 7.123608 5.812150 48 H 7.826028 8.928226 8.927456 7.815707 6.534271 26 27 28 29 30 26 C 0.000000 27 C 1.395118 0.000000 28 C 2.408649 1.386026 0.000000 29 C 2.827412 2.429397 1.385715 0.000000 30 C 2.444369 2.786222 2.381933 1.390781 0.000000 31 C 1.396014 2.380242 2.723132 2.395687 1.385011 32 H 5.616314 5.599471 6.416877 7.179918 7.193790 33 H 3.148587 3.672554 4.081101 4.071037 3.593733 34 H 3.193303 3.609366 4.993847 5.875492 5.631624 35 H 2.762288 4.039795 4.996874 5.053607 4.100575 36 H 7.294724 8.306200 9.593880 10.024475 9.210465 37 H 8.334704 9.139332 10.509125 11.158485 10.517982 38 H 10.049101 10.624433 12.009542 12.842800 12.380686 39 H 8.134932 8.166191 9.448454 10.584427 10.568049 40 H 5.882319 6.108173 7.446912 8.458111 8.302578 41 H 2.147079 1.082844 2.147912 3.404936 3.868978 42 H 3.911363 3.405919 2.148292 1.084145 2.164119 43 H 3.411629 3.870100 3.379819 2.164113 1.084410 44 H 2.741690 3.991429 4.929978 4.986271 4.051274 45 H 3.459961 4.486525 5.711408 6.135357 5.431516 46 H 3.321568 3.651630 4.732703 5.438319 5.221356 47 H 4.004015 4.723005 5.635133 5.956286 5.402209 48 H 2.662772 3.187262 3.923648 4.232191 3.844767 31 32 33 34 35 31 C 0.000000 32 H 6.461311 0.000000 33 H 3.094311 4.161883 0.000000 34 H 4.431137 5.026333 4.973244 0.000000 35 H 2.829533 7.117613 4.766234 3.474571 0.000000 36 H 7.850745 8.752328 8.538697 5.213437 5.205098 37 H 9.141171 8.402470 9.276628 5.630542 6.814574 38 H 11.035158 9.149064 10.905094 7.019679 8.938747 39 H 9.430015 7.389790 9.490176 5.011003 8.078761 40 H 7.114618 6.462886 7.568343 2.741317 5.624434 41 H 3.368904 5.261814 4.236725 3.170659 4.520371 42 H 3.389614 7.959723 4.837989 6.929682 6.060494 43 H 2.135756 7.983155 4.096104 6.552594 4.572713 44 H 2.806481 5.154033 2.676530 3.641797 2.556912 45 H 4.104456 4.599191 3.786239 2.555064 3.025133 46 H 4.246355 7.405755 6.245688 2.639267 3.062182 47 H 4.424441 8.587168 6.822057 3.870853 2.512145 48 H 3.062675 7.869883 5.725485 3.736673 2.475275 36 37 38 39 40 36 H 0.000000 37 H 2.306033 0.000000 38 H 4.708166 2.456725 0.000000 39 H 6.301277 4.959096 4.305468 0.000000 40 H 4.763002 4.299903 4.958050 2.472675 0.000000 41 H 8.202854 8.801118 10.082452 7.317195 5.417334 42 H 11.087485 12.241624 13.914346 11.559648 9.476671 43 H 9.723316 11.166356 13.133227 11.532823 9.224206 44 H 6.023210 7.102063 9.053999 8.291459 6.097768 45 H 4.825767 5.524337 7.337619 6.661802 4.588587 46 H 5.803292 6.868536 8.445019 6.371600 4.036093 47 H 5.371542 6.958999 8.859111 7.543295 5.156595 48 H 6.700645 8.105889 9.917417 8.081062 5.696557 41 42 43 44 45 41 H 0.000000 42 H 4.290354 0.000000 43 H 4.952935 2.522136 0.000000 44 H 4.477709 5.986263 4.529497 0.000000 45 H 4.562581 7.194362 6.082875 1.772415 0.000000 46 H 3.490614 6.393483 6.056650 4.762087 4.404045 47 H 4.891431 6.870243 5.982134 4.903696 4.822820 48 H 3.550317 5.129097 4.542225 4.411940 4.736172 46 47 48 46 H 0.000000 47 H 1.775448 0.000000 48 H 1.775046 1.771175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303489 0.0724220 0.0656465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9561204689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.001249 -0.000018 0.000214 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2854 2395. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1634 132. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140164 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 0.000011636 -0.000002939 -0.000002781 2 9 -0.000004322 -0.000000216 0.000003009 3 9 -0.000009760 0.000003037 0.000005793 4 8 -0.000001759 0.000002742 0.000004574 5 7 0.000006086 -0.000027220 0.000008503 6 7 -0.000011541 0.000010330 0.000004554 7 7 -0.000008877 0.000001267 0.000010869 8 7 0.000017225 -0.000004375 0.000007238 9 7 0.000003442 0.000000715 -0.000000967 10 6 0.000012354 -0.000001844 -0.000014353 11 6 0.000007290 0.000012942 -0.000005944 12 6 0.000001215 0.000019871 -0.000000152 13 6 0.000003946 -0.000018716 0.000011501 14 6 0.000009289 0.000007749 -0.000001657 15 6 -0.000013453 -0.000002830 -0.000001719 16 6 -0.000041642 0.000007714 -0.000000179 17 6 0.000002043 0.000003010 0.000003155 18 6 -0.000000845 -0.000002866 -0.000005704 19 6 -0.000011377 -0.000004926 -0.000002497 20 6 0.000000522 0.000000466 -0.000008127 21 6 0.000000901 -0.000005013 0.000011224 22 6 -0.000012834 0.000006434 0.000000936 23 6 0.000014368 -0.000004555 -0.000003649 24 6 -0.000002396 0.000000042 -0.000001697 25 6 0.000004162 0.000000625 -0.000002826 26 6 0.000000948 0.000003601 -0.000009621 27 6 -0.000003130 -0.000002312 0.000003923 28 6 0.000012581 0.000000364 -0.000016186 29 6 -0.000001071 -0.000000354 0.000003733 30 6 -0.000002362 0.000000890 0.000007658 31 6 0.000002329 0.000001914 -0.000011751 32 1 0.000000221 -0.000002481 0.000001209 33 1 0.000004860 -0.000001694 -0.000000153 34 1 0.000003788 0.000002898 -0.000000242 35 1 0.000001190 0.000004834 0.000000282 36 1 -0.000003798 0.000002077 -0.000002021 37 1 0.000001260 -0.000002389 0.000000775 38 1 -0.000000796 -0.000001429 0.000000818 39 1 0.000001549 -0.000001482 -0.000002787 40 1 0.000002582 -0.000003322 0.000001913 41 1 -0.000002074 0.000001089 0.000003600 42 1 0.000000696 0.000001225 -0.000000119 43 1 -0.000000038 0.000001651 0.000000384 44 1 -0.000000484 -0.000003065 0.000005484 45 1 -0.000000690 -0.000004266 -0.000003380 46 1 0.000003153 0.000000924 0.000000968 47 1 0.000003590 0.000001673 -0.000001042 48 1 0.000000022 -0.000001790 -0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041642 RMS 0.000007302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017891 RMS 0.000003679 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=-2.98D-08 R= 7.85D-01 Trust test= 7.85D-01 RLast= 3.30D-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 --- 0.00135 0.00311 0.00337 0.00432 0.00763 Eigenvalues --- 0.00900 0.00960 0.01312 0.01619 0.01663 Eigenvalues --- 0.01803 0.01885 0.02045 0.02073 0.02078 Eigenvalues --- 0.02138 0.02148 0.02179 0.02182 0.02185 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02245 0.02261 0.02269 0.02277 0.02288 Eigenvalues --- 0.02463 0.02497 0.02543 0.03115 0.04488 Eigenvalues --- 0.04709 0.04897 0.05196 0.05433 0.05580 Eigenvalues --- 0.05645 0.05930 0.06135 0.06395 0.06769 Eigenvalues --- 0.06993 0.08419 0.08564 0.09680 0.12775 Eigenvalues --- 0.15566 0.15665 0.15924 0.15940 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16028 0.16048 0.16380 0.16942 0.18340 Eigenvalues --- 0.19001 0.19540 0.21262 0.22039 0.22431 Eigenvalues --- 0.22505 0.22901 0.23225 0.23532 0.23779 Eigenvalues --- 0.23960 0.24568 0.24678 0.24948 0.24980 Eigenvalues --- 0.25027 0.25137 0.25525 0.25876 0.26789 Eigenvalues --- 0.27947 0.28368 0.29422 0.30108 0.30986 Eigenvalues --- 0.31832 0.33390 0.34267 0.34480 0.34529 Eigenvalues --- 0.34581 0.34672 0.34782 0.34944 0.35322 Eigenvalues --- 0.35419 0.35452 0.35482 0.35492 0.35547 Eigenvalues --- 0.35680 0.35875 0.35975 0.36086 0.36451 Eigenvalues --- 0.39813 0.40300 0.41069 0.41729 0.42463 Eigenvalues --- 0.43101 0.43731 0.45507 0.46595 0.46713 Eigenvalues --- 0.46881 0.47036 0.47188 0.47670 0.47876 Eigenvalues --- 0.47954 0.48152 0.50792 0.51400 0.52386 Eigenvalues --- 0.53804 0.54249 0.54497 0.57057 0.60436 Eigenvalues --- 0.64973 0.67585 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.59784041D-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: 1.31735 -0.41572 0.09838 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055250 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 3.27805 -0.00001 0.00000 -0.00003 -0.00003 3.27802 R2 3.23721 0.00000 -0.00001 -0.00001 -0.00001 3.23720 R3 2.55618 0.00000 -0.00001 0.00000 -0.00000 2.55617 R4 2.53801 -0.00001 0.00001 -0.00001 -0.00001 2.53801 R5 2.65045 -0.00000 0.00000 0.00001 0.00001 2.65046 R6 1.84685 -0.00000 0.00001 0.00002 0.00003 1.84687 R7 2.54840 -0.00001 0.00001 -0.00000 0.00000 2.54840 R8 2.54076 0.00001 -0.00001 0.00001 0.00001 2.54076 R9 2.73032 0.00000 -0.00000 0.00000 0.00000 2.73032 R10 2.49598 0.00001 -0.00000 0.00001 0.00000 2.49598 R11 2.56474 -0.00001 0.00000 -0.00001 -0.00000 2.56474 R12 2.49728 -0.00000 0.00000 0.00000 0.00000 2.49728 R13 2.46487 0.00002 -0.00001 0.00002 0.00002 2.46489 R14 2.60318 -0.00000 0.00001 -0.00000 0.00001 2.60318 R15 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19676 R16 2.04450 -0.00000 -0.00000 0.00000 0.00000 2.04450 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R18 2.93347 0.00001 -0.00001 0.00001 -0.00000 2.93346 R19 2.06208 -0.00000 0.00000 -0.00001 -0.00000 2.06208 R20 2.06244 -0.00000 0.00000 -0.00001 -0.00000 2.06243 R21 2.95535 -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 2.84070 0.00000 0.00000 0.00000 0.00000 2.84070 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06452 0.00000 -0.00000 0.00001 0.00000 2.06452 R27 2.06532 -0.00000 0.00000 -0.00001 -0.00001 2.06531 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00001 0.00001 2.59100 R30 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 R31 2.77557 0.00000 -0.00000 0.00001 0.00001 2.77558 R32 2.69993 -0.00001 0.00000 -0.00001 -0.00001 2.69992 R33 2.65012 0.00001 -0.00000 0.00002 0.00002 2.65013 R34 2.64903 0.00001 -0.00000 0.00001 0.00001 2.64904 R35 2.61652 -0.00001 -0.00000 -0.00001 -0.00001 2.61651 R36 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05040 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 2.64757 0.00000 -0.00000 0.00000 -0.00000 2.64757 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 2.04892 -0.00000 -0.00000 -0.00001 -0.00001 2.04891 R43 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63639 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 2.61862 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 2.61729 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1.92929 0.00000 -0.00000 0.00001 0.00001 1.92930 A19 1.91262 -0.00000 0.00001 -0.00004 -0.00003 1.91259 A20 1.89536 -0.00000 0.00000 -0.00002 -0.00002 1.89535 A21 1.91713 -0.00001 0.00001 -0.00003 -0.00002 1.91711 A22 1.92656 0.00001 -0.00001 0.00004 0.00003 1.92659 A23 1.87225 0.00000 -0.00001 0.00003 0.00002 1.87227 A24 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 0.00001 0.00000 -0.00001 -0.00001 1.91396 A26 1.92616 -0.00001 0.00000 -0.00002 -0.00002 1.92614 A27 1.94608 0.00000 -0.00001 0.00001 0.00000 1.94608 A28 1.92701 0.00000 -0.00000 -0.00001 -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 1.91085 A31 1.90308 0.00000 0.00000 0.00001 0.00002 1.90310 A32 1.89080 0.00000 0.00000 -0.00001 -0.00000 1.89080 A33 1.92405 -0.00000 0.00000 -0.00002 -0.00002 1.92403 A34 1.92596 0.00000 0.00000 0.00002 0.00002 1.92598 A35 1.93076 0.00001 -0.00001 0.00002 0.00001 1.93077 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89613 -0.00000 0.00000 -0.00001 -0.00001 1.89612 A38 1.88953 -0.00000 -0.00000 -0.00000 -0.00000 1.88953 A39 1.98255 0.00000 -0.00000 0.00000 -0.00000 1.98255 A40 2.14392 0.00001 -0.00000 0.00003 0.00003 2.14395 A41 2.15643 -0.00001 0.00001 -0.00004 -0.00003 2.15640 A42 1.92751 0.00000 0.00001 0.00001 0.00002 1.92753 A43 2.10633 -0.00001 -0.00001 -0.00003 -0.00004 2.10629 A44 2.24909 0.00000 0.00000 0.00002 0.00002 2.24911 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 2.11497 -0.00000 0.00000 -0.00001 -0.00001 2.11497 A49 2.09299 0.00001 0.00000 0.00002 0.00003 2.09302 A50 2.07522 -0.00000 -0.00001 -0.00001 -0.00002 2.07520 A51 2.10844 0.00000 0.00000 0.00001 0.00001 2.10846 A52 2.09870 0.00000 0.00001 0.00001 0.00002 2.09871 A53 2.07590 -0.00000 -0.00001 -0.00002 -0.00003 2.07587 A54 2.09002 -0.00000 0.00000 -0.00000 0.00000 2.09002 A55 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09939 A56 2.09373 0.00000 -0.00000 0.00000 0.00000 2.09373 A57 2.09375 -0.00000 0.00000 -0.00001 -0.00000 2.09375 A58 2.09506 0.00000 0.00000 0.00001 0.00001 2.09507 A59 2.09437 0.00000 -0.00001 -0.00000 -0.00001 2.09436 A60 2.08973 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A62 2.09979 -0.00000 -0.00000 -0.00001 -0.00001 2.09978 A63 2.10856 -0.00000 0.00000 0.00000 0.00001 2.10856 A64 2.08286 0.00000 0.00000 0.00002 0.00002 2.08289 A65 2.09173 -0.00000 -0.00001 -0.00003 -0.00003 2.09170 A66 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 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 2.08690 -0.00000 0.00000 -0.00002 -0.00002 2.08688 A71 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A72 2.06979 0.00000 -0.00000 0.00001 0.00000 2.06979 A73 2.07636 0.00000 -0.00000 0.00000 0.00000 2.07636 A74 2.13703 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A75 2.06230 0.00000 -0.00000 0.00001 0.00001 2.06231 A76 2.10104 -0.00000 0.00000 -0.00001 -0.00001 2.10104 A77 2.11984 -0.00000 -0.00000 -0.00000 -0.00000 2.11984 A78 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A79 2.11946 0.00000 -0.00000 -0.00000 -0.00000 2.11946 A80 2.08112 0.00000 -0.00000 0.00001 0.00000 2.08112 A81 2.08272 -0.00000 -0.00000 -0.00001 -0.00001 2.08271 A82 2.05317 0.00000 0.00001 0.00001 0.00001 2.05319 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14138 0.00000 -0.00001 0.00003 0.00002 3.14140 A85 3.14207 -0.00001 0.00010 -0.00023 -0.00013 3.14193 D1 0.00084 -0.00000 0.00001 -0.00001 0.00000 0.00085 D2 3.11766 -0.00000 0.00002 -0.00006 -0.00003 3.11762 D3 0.00671 -0.00000 -0.00001 -0.00002 -0.00003 0.00668 D4 -3.11296 -0.00000 -0.00003 -0.00001 -0.00004 -3.11300 D5 1.27972 -0.00000 0.00002 -0.00017 -0.00015 1.27957 D6 -0.82494 -0.00000 0.00002 -0.00017 -0.00015 -0.82509 D7 -2.92422 0.00000 0.00002 -0.00018 -0.00016 -2.92438 D8 0.00252 -0.00000 0.00005 -0.00016 -0.00011 0.00242 D9 3.11110 -0.00000 -0.00002 -0.00008 -0.00010 3.11101 D10 -0.00335 0.00000 0.00002 0.00001 0.00003 -0.00332 D11 -3.13404 0.00000 -0.00002 0.00004 0.00003 -3.13401 D12 -3.10837 -0.00000 0.00010 -0.00008 0.00001 -3.10835 D13 0.04413 -0.00000 0.00006 -0.00005 0.00001 0.04414 D14 -1.56025 0.00000 -0.00004 -0.00016 -0.00020 -1.56046 D15 2.57747 -0.00000 -0.00003 -0.00022 -0.00026 2.57721 D16 0.53736 -0.00000 -0.00003 -0.00022 -0.00026 0.53710 D17 1.54116 0.00000 -0.00012 -0.00007 -0.00019 1.54097 D18 -0.60430 -0.00000 -0.00012 -0.00013 -0.00024 -0.60455 D19 -2.64442 -0.00000 -0.00012 -0.00012 -0.00024 -2.64466 D20 -0.00098 0.00001 -0.00011 0.00027 0.00016 -0.00082 D21 3.13313 0.00000 0.00001 0.00000 0.00001 3.13314 D22 -0.00094 -0.00001 0.00012 -0.00027 -0.00014 -0.00108 D23 -3.13490 0.00000 0.00000 0.00000 0.00001 -3.13489 D24 0.00252 0.00000 -0.00008 0.00015 0.00006 0.00259 D25 3.13273 0.00000 -0.00004 0.00011 0.00006 3.13279 D26 -0.00821 0.00000 -0.00001 0.00004 0.00003 -0.00819 D27 -3.12482 0.00000 -0.00002 0.00008 0.00006 -3.12476 D28 0.01371 -0.00000 0.00001 -0.00006 -0.00005 0.01365 D29 3.14145 -0.00000 0.00001 0.00001 0.00002 3.14147 D30 0.92792 -0.00000 0.00005 -0.00039 -0.00034 0.92758 D31 3.04402 0.00000 0.00005 -0.00036 -0.00031 3.04370 D32 -1.12554 -0.00001 0.00005 -0.00040 -0.00035 -1.12588 D33 3.05612 0.00000 0.00005 -0.00031 -0.00026 3.05587 D34 -1.11096 0.00001 0.00004 -0.00028 -0.00023 -1.11120 D35 1.00267 -0.00000 0.00005 -0.00032 -0.00027 1.00240 D36 -1.13869 -0.00000 0.00006 -0.00035 -0.00029 -1.13898 D37 0.97741 0.00000 0.00005 -0.00032 -0.00027 0.97714 D38 3.09104 -0.00000 0.00006 -0.00036 -0.00030 3.09073 D39 -1.05417 -0.00000 0.00002 -0.00006 -0.00004 -1.05421 D40 1.07415 -0.00000 0.00002 -0.00006 -0.00004 1.07411 D41 3.13852 -0.00000 0.00002 -0.00007 -0.00005 3.13847 D42 3.11865 0.00000 0.00001 -0.00004 -0.00003 3.11861 D43 -1.03622 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-1.10101 -0.00000 -0.00000 -0.00009 -0.00009 -1.10111 D62 0.98958 0.00000 -0.00000 -0.00007 -0.00008 0.98950 D63 2.36283 0.00000 -0.00008 0.00025 0.00017 2.36300 D64 -0.80602 0.00000 -0.00007 0.00020 0.00013 -0.80589 D65 -1.77139 0.00000 -0.00009 0.00025 0.00017 -1.77123 D66 1.34295 0.00000 -0.00008 0.00020 0.00013 1.34307 D67 0.30208 0.00000 -0.00008 0.00026 0.00019 0.30226 D68 -2.86677 0.00000 -0.00007 0.00021 0.00014 -2.86662 D69 -0.01280 0.00000 0.00001 0.00005 0.00005 -0.01275 D70 -3.13946 -0.00000 -0.00000 -0.00003 -0.00003 -3.13949 D71 3.10458 0.00000 0.00003 0.00004 0.00006 3.10464 D72 -0.02208 -0.00000 0.00002 -0.00004 -0.00002 -0.02209 D73 2.87461 0.00000 0.00032 0.00026 0.00058 2.87519 D74 -0.26806 0.00000 0.00032 0.00027 0.00059 -0.26747 D75 -0.28268 0.00000 0.00033 0.00033 0.00067 -0.28202 D76 2.85783 0.00000 0.00033 0.00035 0.00068 2.85851 D77 3.13071 0.00000 0.00002 0.00004 0.00006 3.13076 D78 -0.02917 0.00000 0.00003 0.00005 0.00008 -0.02909 D79 -0.00982 0.00000 0.00002 0.00002 0.00004 -0.00978 D80 3.11349 0.00000 0.00004 0.00003 0.00007 3.11356 D81 -3.13382 -0.00000 -0.00002 -0.00003 -0.00005 -3.13387 D82 -0.00081 -0.00000 -0.00002 -0.00005 -0.00006 -0.00087 D83 0.00672 -0.00000 -0.00002 -0.00002 -0.00004 0.00668 D84 3.13973 -0.00000 -0.00002 -0.00003 -0.00005 3.13968 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 -3.11733 -0.00000 -0.00002 -0.00002 -0.00005 -3.11738 D88 0.01501 -0.00000 -0.00002 -0.00001 -0.00002 0.01499 D89 3.13872 0.00000 -0.00001 0.00000 -0.00001 3.13871 D90 0.00058 0.00000 -0.00001 -0.00000 -0.00001 0.00057 D91 0.00635 -0.00000 -0.00002 -0.00002 -0.00003 0.00632 D92 -3.13178 -0.00000 -0.00002 -0.00002 -0.00003 -3.13182 D93 3.14142 -0.00000 0.00001 0.00000 0.00001 3.14143 D94 0.00355 -0.00000 0.00001 -0.00000 0.00001 0.00355 D95 -0.00363 -0.00000 0.00001 0.00000 0.00002 -0.00361 D96 -3.14150 -0.00000 0.00001 0.00000 0.00001 -3.14149 D97 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D98 -3.13305 0.00000 0.00001 0.00002 0.00002 -3.13303 D99 3.13778 0.00000 0.00001 0.00001 0.00002 3.13779 D100 0.00481 0.00000 0.00001 0.00002 0.00003 0.00484 D101 -3.12676 -0.00000 0.00001 0.00001 0.00002 -3.12674 D102 0.01502 -0.00000 0.00001 0.00000 0.00001 0.01503 D103 0.00037 0.00000 -0.00001 0.00000 -0.00000 0.00036 D104 -3.14104 0.00000 -0.00000 -0.00000 -0.00001 -3.14105 D105 -0.01170 -0.00000 -0.00001 -0.00002 -0.00004 -0.01173 D106 3.12694 0.00000 -0.00000 -0.00001 -0.00002 3.12692 D107 -3.13846 -0.00000 -0.00000 -0.00002 -0.00002 -3.13848 D108 0.00017 -0.00000 0.00001 -0.00001 0.00000 0.00017 D109 3.14072 -0.00000 0.00000 0.00001 0.00001 3.14073 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D112 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14076 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00059 -0.00000 0.00000 -0.00001 -0.00001 0.00058 D115 0.00038 -0.00000 0.00000 0.00001 0.00001 0.00039 D116 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 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 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00080 0.00000 0.00000 0.00001 0.00001 0.00081 D121 3.13824 0.00000 0.00000 0.00002 0.00002 3.13826 D122 -0.00044 0.00000 -0.00000 0.00001 0.00001 -0.00044 D123 -0.00397 0.00000 0.00000 0.00001 0.00001 -0.00396 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 0.003169 0.000006 NO RMS Displacement 0.000552 0.000004 NO Predicted change in Energy=-1.292116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976737 6.695367 2 9 0 -1.994738 10.815049 2.800243 3 9 0 2.387172 9.360415 -0.035961 4 8 0 1.081077 8.426343 4.479614 5 7 0 1.111618 11.204132 5.090585 6 7 0 2.122456 10.931486 5.940570 7 7 0 2.690870 12.623348 4.552915 8 7 0 -0.489706 7.380723 6.490387 9 7 0 3.765450 4.212280 11.970405 10 6 0 3.042569 11.807300 5.578764 11 6 0 1.467531 12.209792 4.272238 12 6 0 -0.110458 10.433810 5.116204 13 6 0 -0.055238 9.193619 4.184226 14 6 0 -1.352848 8.342667 4.378948 15 6 0 -1.365900 7.118769 3.456072 16 6 0 -1.475967 7.894089 5.808400 17 6 0 -2.183897 7.277531 8.050520 18 6 0 -0.864662 7.031811 7.769175 19 6 0 2.980365 4.692354 11.260109 20 6 0 0.122882 6.437190 8.679382 21 6 0 -0.115109 6.360898 10.059324 22 6 0 0.815723 5.787218 10.908770 23 6 0 2.015127 5.282085 10.387286 24 6 0 2.268380 5.359526 9.011511 25 6 0 1.327774 5.932567 8.170793 26 6 0 0.069034 9.646646 2.734891 27 6 0 1.185485 9.289535 1.978347 28 6 0 1.300043 9.720096 0.665879 29 6 0 0.336220 10.505880 0.054492 30 6 0 -0.782307 10.869132 0.796938 31 6 0 -0.894971 10.438598 2.108499 32 1 0 4.000062 11.862187 6.079468 33 1 0 0.812685 12.606493 3.508875 34 1 0 0.898026 7.979767 5.329451 35 1 0 -2.211521 8.977029 4.142329 36 1 0 -2.733844 7.070261 8.957363 37 1 0 -1.028750 6.768089 10.479724 38 1 0 0.624220 5.735170 11.975077 39 1 0 3.196541 4.968412 8.608720 40 1 0 1.518399 5.986248 7.104797 41 1 0 1.958431 8.675527 2.423432 42 1 0 0.459803 10.823644 -0.974646 43 1 0 -1.569114 11.481997 0.371173 44 1 0 -0.941687 11.084229 4.839170 45 1 0 -0.251465 10.109498 6.148714 46 1 0 -0.485017 6.498735 3.638150 47 1 0 -2.260371 6.516951 3.635532 48 1 0 -1.365316 7.427147 2.407742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916125 0.000000 3 F 8.710042 5.418592 0.000000 4 O 4.634406 4.241090 4.792577 0.000000 5 N 5.441090 3.878982 5.595337 2.844350 0.000000 6 N 5.930981 5.179430 6.185245 3.081332 1.348556 7 N 7.626491 5.319467 5.638861 4.495738 2.190274 8 N 2.553711 5.260881 7.401947 2.757514 4.375173 9 N 9.342819 12.683383 13.136048 9.004228 10.161729 10 C 7.211373 5.837739 6.159702 4.060351 2.081034 11 C 6.590332 4.012404 5.246452 3.808784 1.344515 12 C 4.083632 3.009906 5.825387 2.419695 1.444826 13 C 4.031123 2.882031 4.878849 1.402561 2.495035 14 C 2.845497 3.002833 5.874945 2.437442 3.842916 15 C 3.712734 3.806315 5.595071 2.957209 5.049745 16 C 1.734653 4.224943 7.157550 2.930434 4.262305 17 C 1.713050 6.333658 9.519677 4.973047 5.919446 18 C 2.540653 6.346672 8.770232 4.068394 5.337489 19 C 8.183182 11.567557 12.236988 7.970262 9.162886 20 C 3.979690 7.629826 9.467283 4.744778 6.048206 21 C 4.695285 8.721624 10.824661 6.068779 7.046285 22 C 6.069284 9.946154 11.619996 6.954814 7.954985 23 C 6.759236 10.210579 11.198896 6.757173 7.996375 24 C 6.292573 9.301438 9.893330 5.599388 7.132403 25 C 4.977791 7.982513 8.956745 4.461455 6.109320 26 C 5.260778 2.372466 3.623991 2.357420 3.010322 27 C 6.418364 3.621675 2.346596 2.648082 3.654745 28 C 7.588125 4.075539 1.343055 4.033152 4.670749 29 C 7.835304 3.614983 2.350888 4.945806 5.143057 30 C 6.922356 2.342253 3.607705 4.795990 4.704741 31 C 5.602029 1.352669 4.066158 3.684579 3.674953 32 H 7.998751 6.912846 6.801378 4.783830 3.123145 33 H 6.771622 3.404858 5.057854 4.299770 2.134897 34 H 4.096852 4.775333 5.736845 0.977324 3.240248 35 H 2.843490 2.286155 6.225196 3.355327 4.111256 36 H 2.447752 7.244297 10.599504 6.036788 6.843131 37 H 4.419162 8.734154 11.356421 6.572860 7.300854 38 H 6.765964 10.809333 12.669469 7.977035 8.805869 39 H 7.118170 9.740172 9.730123 5.786363 7.457103 40 H 4.921922 7.361293 7.945451 3.610665 5.607926 41 H 6.555315 4.510775 2.588727 2.249384 3.771557 42 H 8.869005 4.502736 2.595557 5.990158 6.112009 43 H 7.364044 2.554674 4.507667 5.765399 5.434739 44 H 4.146494 2.310540 6.149775 3.359347 2.072112 45 H 3.493938 3.840451 6.765629 2.719296 2.043491 46 H 4.204579 4.648862 5.471542 2.622287 5.176831 47 H 3.462549 4.386561 6.569993 3.939991 5.954591 48 H 4.609001 3.468157 4.877538 3.357959 5.253424 6 7 8 9 10 6 N 0.000000 7 N 2.260769 0.000000 8 N 4.442253 6.430784 0.000000 9 N 9.176386 11.265875 7.627318 0.000000 10 C 1.320818 1.357200 5.736079 9.952887 0.000000 11 C 2.201437 1.321502 5.663115 11.335890 2.085607 12 C 2.431700 3.599835 3.369502 10.035445 3.470160 13 C 3.293520 4.409091 2.965422 10.001799 4.286312 14 C 4.606342 5.891193 2.475585 10.044266 5.723891 15 C 5.733949 6.925377 3.169133 10.357234 6.776633 16 C 4.710829 6.426871 1.304362 8.888108 5.981900 17 C 6.028927 8.035818 2.305417 7.756029 7.344681 18 C 5.241578 7.365557 1.377545 6.858427 6.547492 19 C 8.243802 10.390906 6.482204 1.162476 9.105164 20 C 5.630105 7.867074 2.461142 5.389746 6.853940 21 C 6.546840 8.798428 3.730641 4.829858 7.727201 22 C 7.270080 9.520806 4.874988 3.508331 8.343213 23 C 7.190309 9.401631 5.085695 2.591212 8.170432 24 C 6.363860 8.533504 4.248335 3.508909 7.345537 25 C 5.531239 7.727459 2.867779 4.831015 6.646174 26 C 4.017926 4.363484 4.421577 11.335366 4.647359 27 C 4.390117 4.473131 5.177676 11.501128 4.769791 28 C 5.474139 5.047012 6.526925 12.814311 5.615092 29 C 6.165849 5.501260 7.202048 13.905323 6.287734 30 C 5.907494 5.408105 6.683560 13.778321 6.194812 31 C 4.902303 4.858658 5.358711 12.559608 5.424049 32 H 2.100214 2.150282 6.356917 9.658119 1.081901 33 H 3.230215 2.148926 6.155835 12.279215 3.145716 34 H 3.253513 5.037872 1.905892 8.155878 4.394455 35 H 5.083004 6.123533 3.320574 10.941014 6.138342 36 H 6.898822 8.925439 3.349405 7.712801 8.198867 37 H 6.918663 9.123963 4.071941 5.633706 8.123343 38 H 8.103190 10.334724 5.833567 3.490923 9.145053 39 H 6.620494 8.677748 4.888252 3.492322 7.481627 40 H 5.116218 7.206795 2.520823 5.645382 6.207779 41 H 4.181688 4.544938 4.920367 10.692548 4.575968 42 H 7.113104 6.226598 8.275384 14.906769 7.112344 43 H 6.704397 6.077592 7.445156 14.691785 6.963652 44 H 3.259660 3.955540 4.080044 10.965187 4.116324 45 H 2.520812 4.186091 2.760382 9.208956 3.749405 46 H 5.634655 6.959450 2.985495 9.629165 6.662636 47 H 6.634041 7.914826 3.468652 10.540025 7.738547 48 H 6.076662 6.932166 4.175743 11.318332 6.976430 11 12 13 14 15 11 C 0.000000 12 C 2.521198 0.000000 13 C 3.379922 1.552323 0.000000 14 C 4.787544 2.541645 1.563914 0.000000 15 C 5.883280 3.914291 2.559892 1.532905 0.000000 16 C 5.445115 2.965458 2.518967 1.503235 2.479251 17 C 7.206633 4.782412 4.811530 3.912237 4.669398 18 C 6.669272 4.379575 4.263853 3.667466 4.343001 19 C 10.374530 8.959077 8.918766 8.913579 9.256376 20 C 7.386064 5.359445 5.275988 4.929741 5.473937 21 C 8.378823 6.404925 6.522627 6.142156 6.763267 22 C 9.258395 7.483478 7.588256 7.339727 7.878782 23 C 9.256717 7.670899 7.620004 7.537276 7.927577 24 C 8.368286 6.825001 6.588031 6.593410 6.867739 25 C 7.390658 5.626741 5.332907 5.231864 5.558017 26 C 3.299840 2.514457 1.523564 2.534765 2.994879 27 C 3.724162 3.582594 2.532685 3.619748 3.661347 28 C 4.385483 4.722742 3.806932 4.766762 4.653959 29 C 4.687490 5.081894 4.350859 5.121851 5.093180 30 C 4.351649 4.392829 3.848337 4.420333 4.634307 31 C 3.660643 3.108340 2.561985 3.123703 3.613723 32 H 3.130595 4.456962 5.211396 6.628155 7.627305 33 H 1.081165 2.855915 3.585679 4.860738 5.904586 34 H 4.397176 2.661737 1.921898 2.470139 3.062063 35 H 4.899291 2.735893 2.167538 1.093492 2.153870 36 H 8.125068 5.740219 5.870811 4.948540 5.669023 37 H 8.624178 6.561106 6.816466 6.309025 7.040478 38 H 10.097804 8.346323 8.551017 8.270974 8.857109 39 H 8.615808 7.280418 6.928390 7.069194 7.210388 40 H 6.838017 5.136972 4.614466 4.607279 4.786960 41 H 4.018718 3.823988 2.724643 3.859975 3.813269 42 H 5.519665 6.129896 5.434723 6.172675 6.057273 43 H 4.996920 5.073628 4.697645 5.095530 5.347490 44 H 2.718940 1.091208 2.188412 2.810163 4.221112 45 H 3.299598 1.091393 2.176362 2.732546 4.175733 46 H 6.068829 4.220161 2.783040 2.168409 1.092498 47 H 6.834551 4.707048 3.511158 2.170140 1.092917 48 H 5.863025 4.236798 2.827123 2.173473 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430722 0.000000 18 C 2.227522 1.371101 0.000000 19 C 7.735058 6.607132 5.695955 0.000000 20 C 3.594636 2.534338 1.468773 4.227270 0.000000 21 C 4.719424 3.025788 2.501347 3.715895 1.402391 22 C 5.975325 4.403220 3.772235 2.451090 2.423358 23 C 6.322697 5.203276 4.267227 1.428736 2.798534 24 C 5.541125 4.942168 3.762431 2.451170 2.423806 25 C 4.158056 3.762343 2.485237 3.716592 1.401810 26 C 3.860692 6.240538 5.749188 10.281059 6.755773 27 C 4.868255 7.229950 6.544777 10.512219 7.359950 28 C 6.122586 8.522728 7.897445 11.846492 8.739531 29 C 6.573655 8.983858 8.545619 12.897846 9.538788 30 C 5.869140 8.214531 7.958888 12.719600 9.088146 31 C 4.527843 6.852832 6.606843 11.479961 7.760399 32 H 6.768026 7.946413 7.060679 8.904231 7.157002 33 H 5.721232 7.616028 7.213926 11.287783 8.079001 34 H 2.423340 4.170804 3.155620 7.093371 3.768611 35 H 2.118866 4.261809 4.330348 9.796780 5.699567 36 H 3.489543 1.080632 2.215200 6.603731 2.939206 37 H 4.825882 2.737686 2.728287 4.581559 2.162633 38 H 6.862916 5.066216 4.646252 2.673960 3.406725 39 H 6.183341 5.881559 4.632043 2.674472 3.407299 40 H 3.779779 4.033461 2.685811 4.591091 2.151775 41 H 4.885053 7.125826 6.264872 9.746633 6.893207 42 H 7.638012 10.050756 9.622193 13.915285 10.609182 43 H 6.514998 8.776552 8.662034 13.614916 9.866066 44 H 3.376664 5.132914 5.001295 9.872538 6.121724 45 H 2.554067 3.920612 3.531864 8.118899 4.475518 46 H 2.763871 4.791840 4.182543 8.565404 5.078125 47 H 2.689452 4.480675 4.393186 9.430198 5.579128 48 H 3.434349 5.703806 5.399250 10.233691 6.521366 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410249 1.402025 0.000000 24 C 2.789566 2.427494 1.401032 0.000000 25 C 2.414938 2.789236 2.410067 1.385613 0.000000 26 C 8.029780 9.070006 9.021963 7.912804 6.702823 27 C 8.693137 9.599760 9.351909 8.129146 7.045272 28 C 10.075896 10.982664 10.710417 9.465823 8.406538 29 C 10.838876 11.845296 11.699290 10.509348 9.368709 30 C 10.322845 11.429291 11.446200 10.350925 9.121176 31 C 8.969473 10.099831 10.178242 9.135389 7.873774 32 H 7.939652 8.388529 8.111412 7.340313 6.831922 33 H 9.098167 10.062850 10.119553 9.215019 8.157210 34 H 5.100870 5.995234 5.840128 4.722403 3.528304 35 H 6.800729 8.069933 8.397419 7.540874 6.166350 36 H 2.928359 4.248954 5.272094 5.286946 4.290661 37 H 1.085026 2.132667 3.388501 3.874374 3.403302 38 H 2.146684 1.084617 2.158933 3.409853 3.873826 39 H 3.874312 3.410127 2.158107 1.084755 2.147945 40 H 3.396754 3.873445 3.393717 2.142617 1.084236 41 H 8.244023 9.035987 8.656883 7.382053 6.399509 42 H 11.916170 12.911539 12.736617 11.526095 10.407452 43 H 11.054413 12.213063 12.312928 11.263501 10.001110 44 H 7.088236 8.245414 8.555069 7.777222 6.541390 45 H 5.418806 6.517601 6.812257 6.091589 4.901994 46 H 6.433297 7.420249 7.299438 6.144266 4.914429 47 H 6.774334 7.930627 8.086467 7.123929 5.812476 48 H 7.826021 8.928256 8.927586 7.815917 6.534467 26 27 28 29 30 26 C 0.000000 27 C 1.395116 0.000000 28 C 2.408649 1.386030 0.000000 29 C 2.827404 2.429396 1.385715 0.000000 30 C 2.444364 2.786227 2.381940 1.390783 0.000000 31 C 1.396016 2.380248 2.723138 2.395683 1.385007 32 H 5.616742 5.599962 6.417601 7.180783 7.194604 33 H 3.148454 3.672017 4.080617 4.070916 3.594027 34 H 3.193345 3.609435 4.993923 5.875549 5.631663 35 H 2.762282 4.039818 4.996892 5.053591 4.100530 36 H 7.294727 8.306201 9.593882 10.024464 9.210454 37 H 8.335085 9.139690 10.509480 11.158839 10.518347 38 H 10.049324 10.624647 12.009760 12.843012 12.380900 39 H 8.134435 8.165678 9.447959 10.583941 10.567576 40 H 5.881773 6.107620 7.446406 8.457625 8.302102 41 H 2.147067 1.082844 2.147928 3.404943 3.868983 42 H 3.911354 3.405918 2.148289 1.084146 2.164120 43 H 3.411628 3.870106 3.379824 2.164113 1.084410 44 H 2.741567 3.991252 4.929763 4.986048 4.051087 45 H 3.459933 4.486549 5.711418 6.135310 5.431422 46 H 3.321475 3.651587 4.732652 5.438221 5.221230 47 H 4.004032 4.723072 5.635204 5.956315 5.402201 48 H 2.662811 3.187390 3.923753 4.232211 3.844717 31 32 33 34 35 31 C 0.000000 32 H 6.461931 0.000000 33 H 3.094658 4.161888 0.000000 34 H 4.431165 5.025768 4.972763 0.000000 35 H 2.829480 7.117612 4.766560 3.474633 0.000000 36 H 7.850738 8.751590 8.538955 5.213389 5.205107 37 H 9.141550 8.402443 9.277423 5.630802 6.814758 38 H 11.035377 9.148490 10.905373 7.019795 8.938849 39 H 9.429543 7.386941 9.488491 5.010492 8.078663 40 H 7.114125 6.460388 7.566791 2.740590 5.624348 41 H 3.368902 5.262096 4.235967 3.170724 4.520399 42 H 3.389610 7.960686 4.837875 6.929742 6.060478 43 H 2.135755 7.984040 4.096662 6.552627 4.572654 44 H 2.806348 5.154070 2.676713 3.641786 2.557021 45 H 4.104357 4.599152 3.786311 2.555049 3.024877 46 H 4.246224 7.405578 6.245435 2.639463 3.062182 47 H 4.424417 8.587048 6.822187 3.871003 2.512214 48 H 3.062615 7.870097 5.725540 3.736909 2.475276 36 37 38 39 40 36 H 0.000000 37 H 2.305696 0.000000 38 H 4.708042 2.456687 0.000000 39 H 6.301491 4.959091 4.305475 0.000000 40 H 4.763261 4.299927 4.958046 2.472637 0.000000 41 H 8.202839 8.801443 10.082645 7.316653 5.416736 42 H 11.087474 12.241973 13.914558 11.559169 9.476203 43 H 9.723306 11.166724 13.133443 11.532365 9.223757 44 H 6.023560 7.102992 9.054594 8.290818 6.097089 45 H 4.825730 5.525109 7.338125 6.661167 4.587777 46 H 5.803266 6.868430 8.444986 6.371996 4.036578 47 H 5.371426 6.958658 8.858897 7.543770 5.157184 48 H 6.700580 8.105832 9.917406 8.081340 5.696870 41 42 43 44 45 41 H 0.000000 42 H 4.290365 0.000000 43 H 4.952940 2.522134 0.000000 44 H 4.477535 5.986028 4.529336 0.000000 45 H 4.562635 7.194315 6.082757 1.772403 0.000000 46 H 3.490616 6.393388 6.056509 4.762116 4.403986 47 H 4.891515 6.870276 5.982103 4.903846 4.822674 48 H 3.550492 5.129114 4.542131 4.411978 4.736089 46 47 48 46 H 0.000000 47 H 1.775449 0.000000 48 H 1.775043 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303425 0.0724275 0.0656473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9673790919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000239 -0.000125 0.000204 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 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2791 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140165 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 0.000008153 -0.000000860 -0.000001873 2 9 -0.000005569 0.000002769 0.000001624 3 9 -0.000007331 0.000002620 0.000004755 4 8 -0.000008946 0.000001323 0.000008302 5 7 0.000008073 -0.000013941 0.000009499 6 7 -0.000004769 -0.000009305 -0.000005600 7 7 -0.000002943 -0.000006726 -0.000001709 8 7 0.000011983 -0.000005665 0.000007035 9 7 0.000000691 -0.000003374 -0.000000906 10 6 -0.000004623 0.000011443 0.000000040 11 6 0.000005476 0.000011959 -0.000003757 12 6 0.000000021 0.000016985 0.000007099 13 6 0.000003223 -0.000017477 0.000007824 14 6 0.000011275 0.000009815 0.000001739 15 6 -0.000008444 -0.000001375 -0.000002025 16 6 -0.000023468 0.000000226 -0.000000328 17 6 0.000000727 -0.000003096 0.000006835 18 6 -0.000002077 0.000003994 -0.000008875 19 6 -0.000004703 0.000001729 -0.000001941 20 6 0.000000226 -0.000000039 -0.000004245 21 6 0.000001827 -0.000003668 0.000007218 22 6 -0.000009398 0.000003536 -0.000000337 23 6 0.000008549 -0.000005649 -0.000003402 24 6 -0.000001961 -0.000000736 -0.000000118 25 6 0.000000262 0.000000298 -0.000002035 26 6 0.000004564 0.000002395 -0.000006282 27 6 -0.000003440 -0.000001126 0.000002815 28 6 0.000009162 -0.000000829 -0.000012536 29 6 -0.000000501 0.000000748 0.000003544 30 6 -0.000002028 0.000001076 0.000004733 31 6 0.000004939 -0.000000328 -0.000008242 32 1 -0.000000368 -0.000002658 0.000000997 33 1 0.000003171 -0.000001409 -0.000000747 34 1 0.000002571 0.000006214 -0.000012066 35 1 0.000002096 0.000003061 -0.000000259 36 1 -0.000003012 0.000001614 -0.000000944 37 1 0.000000366 -0.000000913 -0.000000069 38 1 -0.000000247 -0.000001387 0.000000079 39 1 0.000000354 -0.000001414 -0.000002081 40 1 0.000001089 -0.000001462 0.000000258 41 1 -0.000000969 0.000000731 0.000002109 42 1 0.000000503 0.000001160 -0.000000020 43 1 0.000000165 0.000001495 0.000000620 44 1 0.000001789 -0.000001187 0.000004512 45 1 0.000000182 -0.000001709 -0.000000769 46 1 0.000001850 0.000000501 0.000000957 47 1 0.000001620 0.000001438 0.000000093 48 1 -0.000000111 -0.000000798 -0.000001519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023468 RMS 0.000005466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013761 RMS 0.000002772 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= -1.55D-08 DEPred=-1.29D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.78D-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 --- 0.00159 0.00284 0.00331 0.00387 0.00751 Eigenvalues --- 0.00887 0.00960 0.01314 0.01591 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 0.02412 Eigenvalues --- 0.02481 0.02484 0.02621 0.03113 0.04524 Eigenvalues --- 0.04689 0.04943 0.05188 0.05463 0.05562 Eigenvalues --- 0.05639 0.05931 0.06218 0.06583 0.07000 Eigenvalues --- 0.07341 0.08440 0.08551 0.09666 0.12762 Eigenvalues --- 0.15510 0.15600 0.15751 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16026 0.16058 0.16202 0.16827 0.18418 Eigenvalues --- 0.19139 0.19593 0.20729 0.22029 0.22340 Eigenvalues --- 0.22789 0.22863 0.23028 0.23452 0.23753 Eigenvalues --- 0.23963 0.24636 0.24887 0.24974 0.25024 Eigenvalues --- 0.25035 0.25090 0.25823 0.25951 0.26999 Eigenvalues --- 0.27799 0.28917 0.29456 0.29943 0.30841 Eigenvalues --- 0.31924 0.33439 0.34279 0.34477 0.34530 Eigenvalues --- 0.34592 0.34691 0.34801 0.34904 0.35325 Eigenvalues --- 0.35419 0.35451 0.35484 0.35485 0.35514 Eigenvalues --- 0.35666 0.35854 0.35968 0.36184 0.36476 Eigenvalues --- 0.40156 0.40392 0.41059 0.41746 0.42462 Eigenvalues --- 0.43109 0.43741 0.45512 0.46636 0.46661 Eigenvalues --- 0.46887 0.47043 0.47326 0.47675 0.47752 Eigenvalues --- 0.48006 0.48143 0.50482 0.51582 0.52398 Eigenvalues --- 0.53798 0.54440 0.56629 0.56999 0.60305 Eigenvalues --- 0.65183 0.67853 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.38775412D-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: 1.51804 -0.48842 -0.02962 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035686 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 3.27802 -0.00001 -0.00002 -0.00002 -0.00003 3.27799 R2 3.23720 -0.00000 -0.00001 -0.00000 -0.00001 3.23719 R3 2.55617 0.00001 -0.00000 0.00001 0.00001 2.55618 R4 2.53801 -0.00001 -0.00000 -0.00001 -0.00001 2.53799 R5 2.65046 -0.00001 0.00001 -0.00002 -0.00001 2.65044 R6 1.84687 -0.00001 0.00001 -0.00001 -0.00000 1.84687 R7 2.54840 -0.00001 0.00000 -0.00001 -0.00001 2.54839 R8 2.54076 0.00001 0.00000 0.00001 0.00001 2.54078 R9 2.73032 -0.00001 0.00000 -0.00002 -0.00002 2.73031 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 2.49728 -0.00001 0.00000 -0.00001 -0.00001 2.49727 R13 2.46489 0.00001 0.00001 0.00001 0.00002 2.46491 R14 2.60318 -0.00000 0.00000 -0.00001 -0.00000 2.60318 R15 2.19676 0.00000 0.00000 -0.00000 0.00000 2.19676 R16 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93346 0.00001 -0.00000 0.00002 0.00002 2.93348 R19 2.06208 -0.00000 0.00000 -0.00001 -0.00001 2.06208 R20 2.06243 -0.00000 -0.00000 0.00000 -0.00000 2.06243 R21 2.95537 -0.00001 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 2.06640 -0.00000 0.00000 -0.00000 0.00000 2.06640 R26 2.06452 0.00000 0.00000 0.00000 0.00001 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 2.59100 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 2.69992 -0.00000 -0.00000 -0.00000 -0.00001 2.69991 R33 2.65013 0.00001 0.00001 0.00000 0.00001 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61651 -0.00001 -0.00000 -0.00001 -0.00001 2.61650 R36 2.05040 -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 2.64757 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 2.63639 -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 2.61862 -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 2.61728 -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 1.85601 0.00000 -0.00001 0.00000 -0.00001 1.85600 A3 1.91392 0.00000 -0.00001 0.00001 0.00001 1.91393 A4 2.11185 -0.00000 0.00000 -0.00001 -0.00001 2.11185 A5 2.25684 -0.00000 0.00001 -0.00001 0.00000 2.25684 A6 1.78795 -0.00000 0.00001 -0.00002 -0.00001 1.78795 A7 1.78468 -0.00000 0.00000 -0.00000 0.00000 1.78468 A8 1.95978 -0.00000 0.00001 -0.00001 -0.00000 1.95977 A9 2.01001 0.00000 -0.00001 0.00001 0.00001 2.01001 A10 2.12162 -0.00000 0.00000 -0.00002 -0.00001 2.12160 A11 2.15154 0.00000 0.00000 0.00000 0.00001 2.15155 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 2.20910 -0.00000 -0.00000 0.00000 -0.00000 2.20909 A15 1.96624 -0.00001 0.00000 -0.00003 -0.00003 1.96622 A16 1.89866 0.00000 0.00003 0.00001 0.00003 1.89869 A17 1.85927 0.00000 -0.00001 0.00000 -0.00001 1.85926 A18 1.92930 0.00000 0.00001 0.00002 0.00002 1.92933 A19 1.91259 -0.00000 -0.00002 0.00000 -0.00001 1.91258 A20 1.89535 -0.00000 -0.00001 -0.00000 -0.00001 1.89534 A21 1.91711 -0.00000 -0.00001 -0.00001 -0.00002 1.91709 A22 1.92659 0.00000 0.00001 0.00000 0.00002 1.92661 A23 1.87227 -0.00000 0.00001 -0.00002 -0.00001 1.87226 A24 1.90757 0.00000 -0.00000 0.00001 0.00001 1.90757 A25 1.91396 0.00000 -0.00001 0.00001 0.00001 1.91397 A26 1.92614 -0.00000 -0.00001 0.00000 -0.00001 1.92613 A27 1.94608 0.00000 -0.00000 0.00001 0.00001 1.94609 A28 1.92701 0.00001 -0.00001 0.00004 0.00004 1.92704 A29 1.88488 -0.00000 -0.00000 -0.00002 -0.00003 1.88485 A30 1.91085 -0.00001 0.00000 -0.00003 -0.00003 1.91083 A31 1.90310 0.00000 0.00001 0.00000 0.00001 1.90311 A32 1.89080 0.00000 -0.00000 -0.00000 -0.00000 1.89079 A33 1.92403 -0.00000 -0.00001 -0.00002 -0.00003 1.92399 A34 1.92598 0.00000 0.00001 0.00000 0.00001 1.92600 A35 1.93077 0.00000 0.00000 0.00002 0.00002 1.93079 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 -0.00000 -0.00000 -0.00001 1.89612 A38 1.88953 -0.00000 -0.00000 0.00000 0.00000 1.88953 A39 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98254 A40 2.14395 0.00000 0.00002 0.00000 0.00002 2.14397 A41 2.15640 -0.00000 -0.00001 -0.00000 -0.00002 2.15638 A42 1.92753 -0.00000 0.00001 -0.00001 -0.00000 1.92753 A43 2.10629 -0.00000 -0.00002 -0.00001 -0.00003 2.10626 A44 2.24911 0.00001 0.00001 0.00002 0.00003 2.24915 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 2.20473 A48 2.11497 -0.00000 -0.00000 -0.00000 -0.00001 2.11496 A49 2.09302 0.00000 0.00002 0.00000 0.00002 2.09304 A50 2.07520 0.00000 -0.00001 0.00000 -0.00001 2.07519 A51 2.10846 0.00000 0.00001 0.00000 0.00001 2.10846 A52 2.09871 0.00000 0.00001 -0.00000 0.00001 2.09872 A53 2.07587 -0.00000 -0.00002 0.00000 -0.00001 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09939 0.00000 -0.00000 0.00000 0.00000 2.09940 A56 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09507 0.00000 0.00001 0.00001 0.00001 2.09508 A59 2.09436 0.00000 -0.00000 -0.00000 -0.00001 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00001 2.08974 A61 2.09366 0.00000 0.00000 -0.00000 0.00000 2.09366 A62 2.09978 -0.00000 -0.00000 -0.00000 -0.00001 2.09977 A63 2.10856 -0.00000 0.00001 -0.00000 0.00000 2.10857 A64 2.08289 0.00000 0.00001 0.00001 0.00002 2.08291 A65 2.09170 -0.00000 -0.00002 -0.00000 -0.00002 2.09168 A66 2.10020 -0.00000 -0.00000 -0.00002 -0.00002 2.10019 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 2.09454 A70 2.08688 -0.00000 -0.00001 -0.00001 -0.00002 2.08686 A71 2.10176 0.00000 0.00001 0.00001 0.00002 2.10178 A72 2.06979 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07636 0.00000 0.00000 0.00000 0.00000 2.07637 A74 2.13703 -0.00000 -0.00000 -0.00001 -0.00001 2.13702 A75 2.06231 0.00000 0.00000 0.00000 0.00001 2.06232 A76 2.10104 -0.00000 -0.00000 -0.00000 -0.00001 2.10103 A77 2.11984 -0.00000 -0.00000 -0.00000 -0.00000 2.11984 A78 2.08261 0.00000 -0.00000 0.00000 -0.00000 2.08260 A79 2.11946 -0.00000 -0.00000 -0.00000 -0.00000 2.11945 A80 2.08112 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08271 0.00000 -0.00001 0.00001 0.00001 2.08272 A82 2.05319 -0.00000 0.00001 -0.00001 -0.00001 2.05318 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14728 A84 3.14140 0.00000 0.00001 0.00001 0.00002 3.14142 A85 3.14193 0.00000 -0.00006 0.00006 -0.00000 3.14193 D1 0.00085 -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 -3.11300 -0.00000 -0.00003 -0.00000 -0.00003 -3.11303 D5 1.27957 -0.00000 -0.00007 -0.00001 -0.00008 1.27949 D6 -0.82509 -0.00000 -0.00008 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0.00001 -3.14149 D97 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13303 0.00000 0.00001 0.00000 0.00001 -3.13301 D99 3.13779 0.00000 0.00001 -0.00000 0.00001 3.13780 D100 0.00484 0.00000 0.00002 0.00000 0.00002 0.00486 D101 -3.12674 -0.00000 0.00001 -0.00000 0.00001 -3.12673 D102 0.01503 -0.00000 0.00001 -0.00002 -0.00001 0.01501 D103 0.00036 0.00000 -0.00000 0.00002 0.00002 0.00038 D104 -3.14105 0.00000 -0.00000 -0.00000 -0.00001 -3.14106 D105 -0.01173 -0.00000 -0.00002 -0.00000 -0.00002 -0.01176 D106 3.12692 0.00000 -0.00001 -0.00001 -0.00002 3.12690 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 3.14073 -0.00000 0.00001 -0.00001 -0.00001 3.14073 D110 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D111 -0.00104 0.00000 0.00001 0.00001 0.00001 -0.00102 D112 3.14076 0.00000 0.00000 0.00002 0.00002 3.14078 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D114 0.00058 0.00000 -0.00001 0.00001 0.00000 0.00058 D115 0.00039 -0.00000 0.00000 -0.00002 -0.00002 0.00037 D116 -3.14122 -0.00000 0.00000 -0.00001 -0.00001 -3.14122 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 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00001 0.00081 D121 3.13826 0.00000 0.00001 0.00001 0.00002 3.13828 D122 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00042 D123 -0.00396 0.00000 0.00001 0.00001 0.00001 -0.00395 D124 3.14053 0.00000 -0.00000 0.00001 0.00001 3.14053 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002186 0.000006 NO RMS Displacement 0.000357 0.000004 NO Predicted change in Energy=-5.913295D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964549 7.976528 6.695351 2 9 0 -1.994791 10.815106 2.800211 3 9 0 2.387069 9.360310 -0.035989 4 8 0 1.080991 8.426291 4.479574 5 7 0 1.111808 11.203989 5.090582 6 7 0 2.122513 10.931382 5.940726 7 7 0 2.691261 12.622954 4.552849 8 7 0 -0.489765 7.380839 6.490423 9 7 0 3.765628 4.212654 11.970417 10 6 0 3.042732 11.807085 5.578915 11 6 0 1.467939 12.209438 4.272059 12 6 0 -0.110362 10.433832 5.116229 13 6 0 -0.055285 9.193633 4.184236 14 6 0 -1.352949 8.342785 4.379000 15 6 0 -1.366164 7.118909 3.456086 16 6 0 -1.476073 7.894139 5.808437 17 6 0 -2.184002 7.277324 8.050484 18 6 0 -0.864728 7.031769 7.769164 19 6 0 2.980492 4.692651 11.260126 20 6 0 0.122861 6.437211 8.679364 21 6 0 -0.115363 6.360405 10.059243 22 6 0 0.815514 5.786820 10.908694 23 6 0 2.015210 5.282282 10.387290 24 6 0 2.268687 5.360223 9.011586 25 6 0 1.328031 5.933170 8.170859 26 6 0 0.068968 9.646651 2.734880 27 6 0 1.185395 9.289488 1.978330 28 6 0 1.299964 9.720032 0.665852 29 6 0 0.336169 10.505854 0.054474 30 6 0 -0.782346 10.869149 0.796920 31 6 0 -0.895022 10.438626 2.108479 32 1 0 4.000155 11.861978 6.079750 33 1 0 0.813255 12.606027 3.508502 34 1 0 0.897973 7.979793 5.329459 35 1 0 -2.211564 8.977250 4.142444 36 1 0 -2.733982 7.069955 8.957284 37 1 0 -1.029240 6.767109 10.479599 38 1 0 0.623821 5.734373 11.974948 39 1 0 3.197067 4.969569 8.608850 40 1 0 1.518854 5.987210 7.104918 41 1 0 1.958316 8.675467 2.423438 42 1 0 0.459762 10.823612 -0.974665 43 1 0 -1.569134 11.482035 0.371149 44 1 0 -0.941536 11.084338 4.839248 45 1 0 -0.251363 10.109514 6.148738 46 1 0 -0.485269 6.498854 3.638061 47 1 0 -2.260623 6.517105 3.635636 48 1 0 -1.365683 7.427295 2.407758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710087 5.418594 0.000000 4 O 4.634474 4.241124 4.792551 0.000000 5 N 5.441367 3.879173 5.595281 2.844272 0.000000 6 N 5.931174 5.179629 6.185417 3.081430 1.348550 7 N 7.626780 5.319694 5.638689 4.495588 2.190271 8 N 2.553703 5.260889 7.401927 2.757490 4.375050 9 N 9.342824 12.683354 13.135927 9.004151 10.161381 10 C 7.211590 5.837967 6.159850 4.060387 2.081025 11 C 6.590662 4.012605 5.246104 3.808542 1.344521 12 C 4.083914 3.010047 5.825372 2.419684 1.444818 13 C 4.031236 2.882080 4.878850 1.402555 2.495015 14 C 2.845502 3.002816 5.874966 2.437447 3.842898 15 C 3.712571 3.806207 5.595108 2.957253 5.049733 16 C 1.734637 4.224989 7.157572 2.930467 4.262341 17 C 1.713046 6.333803 9.519694 4.973097 5.919635 18 C 2.540648 6.346745 8.770216 4.068404 5.337501 19 C 8.183185 11.567543 12.236887 7.970197 9.162575 20 C 3.979686 7.629865 9.467234 4.744753 6.048103 21 C 4.695262 8.721820 10.824754 6.068925 7.046549 22 C 6.069263 9.946304 11.620056 6.954916 7.955120 23 C 6.759243 10.210583 11.198809 6.757119 7.996116 24 C 6.292596 9.301300 9.893095 5.599154 7.131778 25 C 4.977818 7.982374 8.956517 4.461195 6.108715 26 C 5.260881 2.372479 3.623989 2.357420 3.010340 27 C 6.418425 3.621682 2.346597 2.648062 3.654701 28 C 7.588198 4.075548 1.343048 4.033137 4.670735 29 C 7.835399 3.614980 2.350883 4.945792 5.143091 30 C 6.922482 2.342247 3.607703 4.795990 4.704834 31 C 5.602166 1.352672 4.066157 3.684592 3.675063 32 H 7.998924 6.913082 6.801666 4.783934 3.123132 33 H 6.772007 3.405025 5.057172 4.299402 2.134905 34 H 4.096919 4.775372 5.736835 0.977323 3.240098 35 H 2.843548 2.286109 6.225228 3.355313 4.111220 36 H 2.447729 7.244453 10.599521 6.036849 6.843370 37 H 4.419123 8.734504 11.356648 6.573147 7.301473 38 H 6.765930 10.809569 12.669612 7.977221 8.806210 39 H 7.118201 9.739916 9.729745 5.785985 7.456173 40 H 4.921995 7.361031 7.945071 3.610162 5.606962 41 H 6.555331 4.510773 2.588749 2.249330 3.771427 42 H 8.869100 4.502732 2.595550 5.990142 6.112043 43 H 7.364190 2.554667 4.507662 5.765404 5.434869 44 H 4.146828 2.310736 6.149782 3.359344 2.072126 45 H 3.494252 3.840577 6.765610 2.719285 2.043478 46 H 4.204447 4.648728 5.471462 2.622275 5.176752 47 H 3.462266 4.386503 6.570060 3.940001 5.954581 48 H 4.608849 3.468005 4.877663 3.358069 5.253468 6 7 8 9 10 6 N 0.000000 7 N 2.260772 0.000000 8 N 4.442130 6.430620 0.000000 9 N 9.175963 11.265332 7.627326 0.000000 10 C 1.320820 1.357197 5.735942 9.952349 0.000000 11 C 2.201442 1.321497 5.662959 11.335460 2.085601 12 C 2.431683 3.599825 3.369439 10.035250 3.470145 13 C 3.293605 4.409040 2.965382 10.001707 4.286370 14 C 4.606372 5.891154 2.475587 10.044273 5.723913 15 C 5.734044 6.925323 3.169208 10.357386 6.776708 16 C 4.710857 6.426886 1.304372 8.888125 5.981925 17 C 6.029037 8.036006 2.305417 7.756041 7.344803 18 C 5.241543 7.365533 1.377543 6.858435 6.547448 19 C 8.243415 10.390424 6.482214 1.162476 9.104680 20 C 5.629948 7.866906 2.461139 5.389753 6.853757 21 C 6.547068 8.798694 3.730676 4.829857 7.727433 22 C 7.270177 9.520920 4.875015 3.508337 8.343299 23 C 7.189977 9.401234 5.085707 2.591209 8.170026 24 C 6.363125 8.532653 4.248319 3.508906 7.344686 25 C 5.530535 7.726681 2.867750 4.831014 6.645394 26 C 4.018089 4.363463 4.421560 11.335289 4.647503 27 C 4.390284 4.473006 5.177652 11.501028 4.769928 28 C 5.474327 5.046921 6.526912 12.814207 5.615267 29 C 6.166041 5.501268 7.202036 13.905224 6.287936 30 C 5.907692 5.408214 6.683553 13.778244 6.195032 31 C 4.902494 4.858772 5.358706 12.559547 5.424253 32 H 2.100208 2.150283 6.356778 9.657489 1.081900 33 H 3.230218 2.148920 6.155672 12.278812 3.145710 34 H 3.253464 5.037653 1.905885 8.155801 4.394359 35 H 5.082979 6.123502 3.320561 10.940994 6.138326 36 H 6.898969 8.925698 3.349412 7.712851 8.199036 37 H 6.919255 9.124660 4.072005 5.633697 8.123979 38 H 8.103506 10.335105 5.833605 3.490931 9.145393 39 H 6.619423 8.676479 4.888219 3.492322 7.480371 40 H 5.115133 7.205601 2.520785 5.645363 6.206596 41 H 4.181798 4.544695 4.920318 10.692421 4.576028 42 H 7.113297 6.226607 8.275374 14.906665 7.112550 43 H 6.704601 6.077769 7.445156 14.691719 6.963892 44 H 3.259609 3.955575 4.079997 10.964990 4.116293 45 H 2.520719 4.186081 2.760299 9.208753 3.749334 46 H 5.634723 6.959294 2.985613 9.629382 6.662659 47 H 6.634091 7.914785 3.468686 10.540150 7.738592 48 H 6.076842 6.932177 4.175828 11.318512 6.976598 11 12 13 14 15 11 C 0.000000 12 C 2.521197 0.000000 13 C 3.379794 1.552333 0.000000 14 C 4.787468 2.541654 1.563908 0.000000 15 C 5.883149 3.914311 2.559900 1.532911 0.000000 16 C 5.445133 2.965528 2.518998 1.503241 2.479237 17 C 7.206866 4.782612 4.811606 3.912244 4.669309 18 C 6.669283 4.379631 4.263867 3.667470 4.343003 19 C 10.374150 8.958906 8.918688 8.913589 9.256521 20 C 7.385945 5.359412 5.275962 4.929742 5.473987 21 C 8.379113 6.405171 6.522767 6.142199 6.763247 22 C 9.258542 7.483623 7.588346 7.339761 7.878803 23 C 9.256405 7.670763 7.619940 7.537288 7.927703 24 C 8.367560 6.824602 6.587806 6.593389 6.867948 25 C 7.389977 5.626340 5.332667 5.231834 5.558214 26 C 3.299684 2.514486 1.523581 2.534768 2.994866 27 C 3.723860 3.582585 2.532685 3.619758 3.661370 28 C 4.385212 4.722752 3.806944 4.766784 4.653976 29 C 4.687337 5.081923 4.350873 5.121866 5.093162 30 C 4.351637 4.392891 3.848360 4.420339 4.634254 31 C 3.660661 3.108420 2.562018 3.123702 3.613661 32 H 3.130590 4.456941 5.211490 6.628197 7.627431 33 H 1.081163 2.855921 3.585444 4.860601 5.904327 34 H 4.396915 2.661675 1.921886 2.470179 3.062183 35 H 4.899243 2.735862 2.167512 1.093492 2.153885 36 H 8.125377 5.740449 5.870895 4.948538 5.668906 37 H 8.624872 6.561626 6.816759 6.309109 7.040385 38 H 10.098193 8.346614 8.551191 8.271025 8.857087 39 H 8.614717 7.279812 6.928038 7.069148 7.210666 40 H 6.836944 5.136309 4.614048 4.607235 4.787280 41 H 4.018311 3.823925 2.724609 3.859971 3.813319 42 H 5.519515 6.129923 5.434737 6.172694 6.057259 43 H 4.997002 5.073710 4.697676 5.095537 5.347420 44 H 2.719030 1.091204 2.188435 2.810196 4.221146 45 H 3.299637 1.091393 2.176362 2.732543 4.175748 46 H 6.068587 4.220140 2.782988 2.168395 1.092501 47 H 6.834462 4.707072 3.511165 2.170154 1.092915 48 H 5.862928 4.236852 2.827184 2.173495 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430720 0.000000 18 C 2.227527 1.371103 0.000000 19 C 7.735077 6.607142 5.695963 0.000000 20 C 3.594642 2.534343 1.468773 4.227278 0.000000 21 C 4.719452 3.025743 2.501347 3.715890 1.402397 22 C 5.975348 4.403187 3.772235 2.451089 2.423363 23 C 6.322717 5.203290 4.267238 1.428733 2.798545 24 C 5.541131 4.942209 3.762442 2.451172 2.423808 25 C 4.158057 3.762395 2.485250 3.716596 1.401809 26 C 3.860726 6.240612 5.749210 10.280998 6.755761 27 C 4.868278 7.229986 6.544773 10.512136 7.359913 28 C 6.122618 8.522772 7.897449 11.846408 8.739500 29 C 6.573687 8.983921 8.545634 12.897767 9.538767 30 C 5.869177 8.214623 7.958923 12.719541 9.088145 31 C 4.527883 6.852936 6.606887 11.479916 7.760408 32 H 6.768045 7.946486 7.060603 8.903665 7.156779 33 H 5.721242 7.616313 7.213960 11.287431 8.078908 34 H 2.423397 4.170852 3.155633 7.093306 3.768583 35 H 2.118869 4.261841 4.330353 9.796766 5.699559 36 H 3.489534 1.080632 2.215220 6.603776 2.939244 37 H 4.825931 2.737589 2.728291 4.581544 2.162641 38 H 6.862945 5.066161 4.646250 2.673958 3.406732 39 H 6.183338 5.881616 4.632053 2.674482 3.407299 40 H 3.779793 4.033563 2.685849 4.591080 2.151785 41 H 4.885051 7.125816 6.264831 9.746523 6.893134 42 H 7.638046 10.050819 9.622208 13.915203 10.609160 43 H 6.515041 8.776665 8.662083 13.614868 9.866080 44 H 3.376747 5.133139 5.001362 9.872367 6.121700 45 H 2.554135 3.920846 3.531928 8.118717 4.475480 46 H 2.763883 4.791783 4.182583 8.565614 5.078224 47 H 2.689388 4.480478 4.393114 9.430310 5.579119 48 H 3.434348 5.703727 5.399266 10.233862 6.521431 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410250 1.402031 0.000000 24 C 2.789560 2.427491 1.401030 0.000000 25 C 2.414935 2.789235 2.410070 1.385614 0.000000 26 C 8.029925 9.070109 9.021915 7.912603 6.702616 27 C 8.693253 9.599838 9.351839 8.128920 7.045043 28 C 10.076013 10.982744 10.710348 9.465604 8.406322 29 C 10.839005 11.845385 11.699229 10.509139 9.368507 30 C 10.322996 11.429400 11.446160 10.350739 9.120995 31 C 8.969638 10.099951 10.178214 9.135214 7.873598 32 H 7.939845 8.388574 8.110937 7.339377 6.831087 33 H 9.098480 10.063023 10.119272 9.214331 8.156567 34 H 5.100992 5.995314 5.840071 4.722188 3.528054 35 H 6.800768 8.069955 8.397410 7.540827 6.166302 36 H 2.928300 4.248924 5.272145 5.287044 4.290768 37 H 1.085025 2.132652 3.388496 3.874366 3.403302 38 H 2.146680 1.084618 2.158936 3.409851 3.873826 39 H 3.874307 3.410128 2.158107 1.084756 2.147943 40 H 3.396759 3.873442 3.393708 2.142603 1.084234 41 H 8.244099 9.036030 8.656782 7.381793 6.399242 42 H 11.916296 12.911625 12.736553 11.525886 10.407253 43 H 11.054579 12.213184 12.312901 11.263330 10.000947 44 H 7.088473 8.245550 8.554938 7.776852 6.541032 45 H 5.419074 6.517752 6.812110 6.091167 4.901562 46 H 6.433318 7.420319 7.299626 6.144553 4.914704 47 H 6.774173 7.930530 8.086554 7.124175 5.812715 48 H 7.826032 8.928308 8.927734 7.816136 6.534664 26 27 28 29 30 26 C 0.000000 27 C 1.395114 0.000000 28 C 2.408654 1.386036 0.000000 29 C 2.827401 2.429394 1.385713 0.000000 30 C 2.444365 2.786227 2.381945 1.390785 0.000000 31 C 1.396023 2.380250 2.723145 2.395681 1.385002 32 H 5.616944 5.600199 6.417886 7.181074 7.194881 33 H 3.148072 3.671423 4.080013 4.070460 3.593795 34 H 3.193354 3.609429 4.993923 5.875549 5.631675 35 H 2.762274 4.039828 4.996924 5.053619 4.100546 36 H 7.294807 8.306241 9.593929 10.024532 9.210553 37 H 8.335377 9.139944 10.509738 11.159112 10.518648 38 H 10.049510 10.624810 12.009926 12.843188 12.381096 39 H 8.134103 8.165312 9.447599 10.583597 10.567261 40 H 5.881404 6.107220 7.446036 8.457284 8.301788 41 H 2.147052 1.082844 2.147942 3.404948 3.868983 42 H 3.911352 3.405915 2.148284 1.084146 2.164121 43 H 3.411632 3.870106 3.379826 2.164114 1.084410 44 H 2.741610 3.991262 4.929796 4.986104 4.051180 45 H 3.459954 4.486537 5.711423 6.135334 5.431476 46 H 3.321376 3.651501 4.732555 5.438097 5.221092 47 H 4.004050 4.723114 5.635259 5.956355 5.402212 48 H 2.662851 3.187502 3.923845 4.232230 3.844664 31 32 33 34 35 31 C 0.000000 32 H 6.462174 0.000000 33 H 3.094495 4.161882 0.000000 34 H 4.431186 5.025717 4.972435 0.000000 35 H 2.829473 7.117602 4.766491 3.474643 0.000000 36 H 7.850850 8.751701 8.539333 5.213445 5.205130 37 H 9.141866 8.403046 9.278144 5.631047 6.814848 38 H 11.035584 9.148799 10.905789 7.019942 8.938892 39 H 9.429242 7.385566 9.487445 5.010158 8.078587 40 H 7.113811 6.459158 7.565766 2.740097 5.624287 41 H 3.368898 5.262279 4.235308 3.170686 4.520393 42 H 3.389606 7.960990 4.837432 6.929742 6.060515 43 H 2.135753 7.984326 4.096598 6.552645 4.572672 44 H 2.806458 5.154016 2.676885 3.641744 2.557015 45 H 4.104425 4.599054 3.786401 2.554976 3.024834 46 H 4.246095 7.405671 6.245038 2.639577 3.062179 47 H 4.424410 8.587124 6.822013 3.871075 2.512285 48 H 3.062549 7.870334 5.725266 3.737075 2.475280 36 37 38 39 40 36 H 0.000000 37 H 2.305494 0.000000 38 H 4.707964 2.456670 0.000000 39 H 6.301616 4.959085 4.305477 0.000000 40 H 4.763424 4.299942 4.958044 2.472610 0.000000 41 H 8.202833 8.801651 10.082770 7.316249 5.416282 42 H 11.087540 12.242243 13.914732 11.558824 9.475870 43 H 9.723427 11.167040 13.133653 11.532068 9.223471 44 H 6.023815 7.103501 9.054871 8.290255 6.096515 45 H 4.825997 5.525679 7.338429 6.660544 4.587084 46 H 5.803189 6.868371 8.445011 6.372367 4.037003 47 H 5.371187 6.958350 8.858714 7.544143 5.157630 48 H 6.700465 8.105779 9.917421 8.081624 5.697167 41 42 43 44 45 41 H 0.000000 42 H 4.290373 0.000000 43 H 4.952940 2.522132 0.000000 44 H 4.477493 5.986084 4.529454 0.000000 45 H 4.562569 7.194338 6.082834 1.772395 0.000000 46 H 3.490567 6.393266 6.056365 4.762110 4.403984 47 H 4.891564 6.870325 5.982104 4.903905 4.822676 48 H 3.550655 5.129133 4.542036 4.412030 4.736131 46 47 48 46 H 0.000000 47 H 1.775449 0.000000 48 H 1.775042 1.771171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303384 0.0724300 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 3122.9682228726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000108 -0.000114 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3079 1696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3278 1747. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000002331 0.000002309 -0.000001498 2 9 -0.000001641 0.000002285 0.000003158 3 9 -0.000003009 0.000001019 0.000002156 4 8 -0.000005549 -0.000001118 0.000009952 5 7 0.000008512 -0.000011988 -0.000002477 6 7 -0.000006417 0.000003107 0.000002223 7 7 0.000001061 -0.000005513 -0.000001328 8 7 0.000004145 -0.000003451 0.000003691 9 7 0.000000344 -0.000003368 -0.000000035 10 6 0.000002472 0.000002353 -0.000001758 11 6 -0.000001348 0.000011411 0.000004249 12 6 -0.000001341 0.000005835 0.000002108 13 6 -0.000001033 -0.000011713 0.000003849 14 6 0.000005305 0.000008559 0.000001196 15 6 -0.000002515 -0.000000107 -0.000001432 16 6 -0.000004866 -0.000001869 -0.000000849 17 6 0.000000114 -0.000004927 0.000004788 18 6 -0.000001082 0.000005272 -0.000006737 19 6 -0.000002364 0.000000771 -0.000002924 20 6 -0.000000438 -0.000000535 -0.000000317 21 6 0.000001148 -0.000001958 0.000003713 22 6 -0.000004625 0.000000729 -0.000000033 23 6 0.000003195 -0.000003242 -0.000002067 24 6 -0.000000128 -0.000001555 -0.000000120 25 6 -0.000000162 -0.000000909 -0.000001482 26 6 -0.000000332 0.000001908 -0.000001870 27 6 -0.000001858 0.000000625 0.000001005 28 6 0.000004678 -0.000000177 -0.000005084 29 6 -0.000000994 0.000001128 0.000001685 30 6 -0.000000523 0.000001310 0.000001193 31 6 0.000004141 -0.000002239 -0.000001199 32 1 0.000000601 -0.000001958 0.000000509 33 1 0.000001615 -0.000000666 0.000000235 34 1 0.000001263 0.000005528 -0.000012733 35 1 0.000000401 0.000001204 -0.000000717 36 1 -0.000001247 0.000000898 -0.000000363 37 1 0.000000125 -0.000000419 -0.000000409 38 1 -0.000000146 -0.000001181 -0.000000381 39 1 -0.000000381 -0.000001292 -0.000001527 40 1 -0.000000140 -0.000000395 -0.000000394 41 1 -0.000000173 0.000000264 0.000000125 42 1 0.000000205 0.000001198 0.000000070 43 1 0.000000356 0.000001306 0.000001004 44 1 0.000000423 0.000000689 0.000001329 45 1 0.000000298 -0.000001244 -0.000000827 46 1 -0.000000040 0.000000120 0.000000284 47 1 0.000000012 0.000001512 0.000000537 48 1 -0.000000395 0.000000483 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012733 RMS 0.000003297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013783 RMS 0.000001543 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= -6.10D-09 DEPred=-5.91D-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 --- 0.00165 0.00249 0.00330 0.00386 0.00736 Eigenvalues --- 0.00903 0.00972 0.01314 0.01493 0.01632 Eigenvalues --- 0.01804 0.01898 0.02054 0.02078 0.02080 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 --- 0.02471 0.02490 0.03037 0.03374 0.04532 Eigenvalues --- 0.04671 0.04985 0.05203 0.05466 0.05554 Eigenvalues --- 0.05627 0.05940 0.06330 0.06602 0.07000 Eigenvalues --- 0.07331 0.08458 0.08576 0.09642 0.12706 Eigenvalues --- 0.15112 0.15572 0.15712 0.15944 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16030 0.16045 0.16163 0.16750 0.18504 Eigenvalues --- 0.19026 0.19610 0.20611 0.22031 0.22284 Eigenvalues --- 0.22784 0.22905 0.23267 0.23422 0.23911 Eigenvalues --- 0.24200 0.24647 0.24868 0.24972 0.25009 Eigenvalues --- 0.25044 0.25111 0.25801 0.25961 0.27292 Eigenvalues --- 0.27717 0.28976 0.29475 0.29796 0.30853 Eigenvalues --- 0.31648 0.33534 0.34294 0.34473 0.34533 Eigenvalues --- 0.34589 0.34689 0.34792 0.34840 0.35326 Eigenvalues --- 0.35419 0.35453 0.35483 0.35485 0.35500 Eigenvalues --- 0.35660 0.35847 0.35967 0.36231 0.36442 Eigenvalues --- 0.40233 0.40364 0.41054 0.41759 0.42446 Eigenvalues --- 0.43057 0.43897 0.45515 0.46435 0.46748 Eigenvalues --- 0.46891 0.46932 0.47194 0.47700 0.47764 Eigenvalues --- 0.48020 0.48151 0.50064 0.51637 0.52419 Eigenvalues --- 0.53428 0.54419 0.55865 0.57643 0.59679 Eigenvalues --- 0.63480 0.67888 1.26579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.09921814D-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: 1.29340 -0.29340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013257 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 3.27799 -0.00000 -0.00001 -0.00001 -0.00002 3.27797 R2 3.23719 0.00000 -0.00000 0.00000 -0.00000 3.23719 R3 2.55618 0.00000 0.00000 0.00001 0.00001 2.55619 R4 2.53799 -0.00000 -0.00000 -0.00000 -0.00001 2.53798 R5 2.65044 -0.00001 -0.00000 -0.00001 -0.00002 2.65043 R6 1.84687 -0.00001 -0.00000 -0.00002 -0.00002 1.84685 R7 2.54839 -0.00000 -0.00000 -0.00001 -0.00001 2.54838 R8 2.54078 0.00000 0.00000 0.00001 0.00001 2.54079 R9 2.73031 0.00000 -0.00000 -0.00000 -0.00001 2.73030 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 2.49727 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00001 0.00000 0.00001 2.46492 R14 2.60318 -0.00000 -0.00000 -0.00000 -0.00000 2.60318 R15 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 R16 2.04450 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R17 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R18 2.93348 0.00000 0.00001 0.00001 0.00001 2.93350 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 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 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00001 2.65015 R34 2.64904 0.00000 -0.00000 -0.00000 -0.00000 2.64903 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00001 2.61649 R36 2.05040 -0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.64945 0.00000 0.00000 0.00000 0.00001 2.64946 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 2.04890 R43 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00001 -0.00000 2.63810 R45 2.61923 0.00000 0.00000 0.00000 0.00001 2.61923 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 0.000740 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-2.107240D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964534 7.976535 6.695368 2 9 0 -1.994776 10.815135 2.800223 3 9 0 2.386971 9.360167 -0.036069 4 8 0 1.081007 8.426342 4.479586 5 7 0 1.111861 11.204021 5.090556 6 7 0 2.122469 10.931516 5.940840 7 7 0 2.691379 12.622903 4.552805 8 7 0 -0.489742 7.380887 6.490453 9 7 0 3.765595 4.212570 11.970416 10 6 0 3.042750 11.807138 5.578983 11 6 0 1.468050 12.209428 4.271999 12 6 0 -0.110331 10.433905 5.116198 13 6 0 -0.055266 9.193669 4.184240 14 6 0 -1.352926 8.342853 4.379035 15 6 0 -1.366189 7.118964 3.456132 16 6 0 -1.476058 7.894190 5.808468 17 6 0 -2.184003 7.277295 8.050492 18 6 0 -0.864718 7.031783 7.769178 19 6 0 2.980477 4.692604 11.260129 20 6 0 0.122867 6.437215 8.679375 21 6 0 -0.115455 6.360194 10.059228 22 6 0 0.815413 5.786596 10.908673 23 6 0 2.015207 5.282255 10.387295 24 6 0 2.268781 5.360409 9.011623 25 6 0 1.328129 5.933368 8.170898 26 6 0 0.068962 9.646644 2.734861 27 6 0 1.185357 9.289434 1.978289 28 6 0 1.299898 9.719933 0.665790 29 6 0 0.336099 10.505758 0.054423 30 6 0 -0.782389 10.869093 0.796892 31 6 0 -0.895035 10.438610 2.108463 32 1 0 4.000137 11.862048 6.079885 33 1 0 0.813441 12.605946 3.508341 34 1 0 0.897981 7.979847 5.329459 35 1 0 -2.211524 8.977344 4.142480 36 1 0 -2.734005 7.069910 8.957274 37 1 0 -1.029412 6.766734 10.479569 38 1 0 0.623642 5.733981 11.974906 39 1 0 3.197233 4.969908 8.608903 40 1 0 1.519036 5.987566 7.104981 41 1 0 1.958281 8.675419 2.423403 42 1 0 0.459668 10.823485 -0.974729 43 1 0 -1.569178 11.481982 0.371126 44 1 0 -0.941487 11.084425 4.839196 45 1 0 -0.251356 10.109605 6.148709 46 1 0 -0.485287 6.498911 3.638091 47 1 0 -2.260640 6.517165 3.635733 48 1 0 -1.365743 7.427323 2.407796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916323 0.000000 3 F 8.710068 5.418596 0.000000 4 O 4.634482 4.241112 4.792568 0.000000 5 N 5.441423 3.879181 5.595354 2.844246 0.000000 6 N 5.931174 5.179645 6.185673 3.081527 1.348544 7 N 7.626839 5.319739 5.638783 4.495529 2.190270 8 N 2.553700 5.260891 7.401926 2.757501 4.375065 9 N 9.342815 12.683381 13.135982 9.004188 10.161455 10 C 7.211609 5.838000 6.160075 4.060405 2.081020 11 C 6.590744 4.012648 5.246156 3.808495 1.344526 12 C 4.083983 3.010018 5.825400 2.419684 1.444815 13 C 4.031256 2.882074 4.878858 1.402547 2.495016 14 C 2.845500 3.002798 5.874938 2.437440 3.842879 15 C 3.712518 3.806181 5.595058 2.957274 5.049729 16 C 1.734628 4.224989 7.157562 2.930477 4.262359 17 C 1.713046 6.333833 9.519697 4.973125 5.919722 18 C 2.540640 6.346754 8.770219 4.068422 5.337551 19 C 8.183178 11.567563 12.236931 7.970228 9.162636 20 C 3.979678 7.629877 9.467248 4.744775 6.048155 21 C 4.695249 8.721898 10.824833 6.069011 7.046749 22 C 6.069248 9.946372 11.620137 6.954995 7.955304 23 C 6.759238 10.210602 11.198844 6.757147 7.996174 24 C 6.292595 9.301260 9.893067 5.599117 7.131692 25 C 4.977819 7.982324 8.956473 4.461140 6.108605 26 C 5.260892 2.372479 3.623988 2.357422 3.010375 27 C 6.418422 3.621683 2.346597 2.648075 3.654757 28 C 7.588191 4.075555 1.343043 4.033154 4.670806 29 C 7.835388 3.614984 2.350881 4.945799 5.143152 30 C 6.922476 2.342249 3.607703 4.795990 4.704882 31 C 5.602172 1.352676 4.066155 3.684588 3.675101 32 H 7.998918 6.913117 6.801956 4.783968 3.123125 33 H 6.772126 3.405073 5.057066 4.299302 2.134913 34 H 4.096919 4.775346 5.736834 0.977313 3.240080 35 H 2.843568 2.286068 6.225189 3.355295 4.111183 36 H 2.447720 7.244477 10.599523 6.036880 6.843469 37 H 4.419105 8.734634 11.356770 6.573277 7.301783 38 H 6.765913 10.809673 12.669730 7.977331 8.806473 39 H 7.118202 9.739835 9.729668 5.785897 7.455985 40 H 4.922010 7.360926 7.944957 3.610013 5.606702 41 H 6.555321 4.510769 2.588756 2.249342 3.771467 42 H 8.869085 4.502735 2.595549 5.990151 6.112106 43 H 7.364184 2.554668 4.507662 5.765402 5.434910 44 H 4.146936 2.310702 6.149789 3.359346 2.072129 45 H 3.494304 3.840527 6.765641 2.719290 2.043476 46 H 4.204401 4.648695 5.471389 2.622286 5.176736 47 H 3.462167 4.386492 6.570013 3.940007 5.954569 48 H 4.608801 3.467989 4.877625 3.358116 5.253491 6 7 8 9 10 6 N 0.000000 7 N 2.260772 0.000000 8 N 4.442149 6.430610 0.000000 9 N 9.176049 11.265371 7.627328 0.000000 10 C 1.320822 1.357194 5.735937 9.952405 0.000000 11 C 2.201444 1.321494 5.662976 11.335523 2.085600 12 C 2.431676 3.599821 3.369487 10.035343 3.470139 13 C 3.293673 4.409030 2.965394 10.001742 4.286400 14 C 4.606386 5.891132 2.475591 10.044280 5.723908 15 C 5.734115 6.925309 3.169206 10.357382 6.776741 16 C 4.710867 6.426893 1.304377 8.888129 5.981927 17 C 6.029068 8.036087 2.305423 7.756034 7.344847 18 C 5.241567 7.365562 1.377541 6.858437 6.547463 19 C 8.243484 10.390448 6.482214 1.162476 9.104717 20 C 5.629985 7.866930 2.461136 5.389755 6.853774 21 C 6.547245 8.798895 3.730693 4.829853 7.727616 22 C 7.270348 9.521103 4.875025 3.508337 8.343473 23 C 7.190036 9.401255 5.085707 2.591207 8.170055 24 C 6.363046 8.532495 4.248304 3.508908 7.344546 25 C 5.530427 7.726508 2.867729 4.831016 6.645233 26 C 4.018220 4.363498 4.421569 11.335330 4.647600 27 C 4.390493 4.473058 5.177656 11.501076 4.770088 28 C 5.474552 5.047013 6.526917 12.814260 5.615463 29 C 6.166222 5.501372 7.202035 13.905270 6.288109 30 C 5.907817 5.408308 6.683551 13.778283 6.195161 31 C 4.902592 4.858839 5.358709 12.559584 5.424346 32 H 2.100205 2.150284 6.356759 9.657529 1.081900 33 H 3.230220 2.148917 6.155690 12.278871 3.145707 34 H 3.253538 5.037603 1.905895 8.155850 4.394366 35 H 5.082950 6.123473 3.320569 10.941005 6.138295 36 H 6.899001 8.925799 3.349423 7.712860 8.199090 37 H 6.919525 9.124996 4.072036 5.633691 8.124280 38 H 8.103752 10.335394 5.833623 3.490928 9.145662 39 H 6.619248 8.676183 4.888194 3.492329 7.480106 40 H 5.114880 7.205254 2.520750 5.645360 6.206270 41 H 4.182021 4.544713 4.920317 10.692467 4.576180 42 H 7.113486 6.226722 8.275373 14.906714 7.112737 43 H 6.704699 6.077868 7.445154 14.691755 6.964006 44 H 3.259574 3.955584 4.080063 10.965095 4.116278 45 H 2.520673 4.186080 2.760347 9.208864 3.749312 46 H 5.634806 6.959252 2.985610 9.629382 6.662686 47 H 6.634129 7.914768 3.468648 10.540095 7.738604 48 H 6.076956 6.932197 4.175838 11.318523 6.976677 11 12 13 14 15 11 C 0.000000 12 C 2.521199 0.000000 13 C 3.379792 1.552340 0.000000 14 C 4.787460 2.541643 1.563892 0.000000 15 C 5.883144 3.914311 2.559896 1.532915 0.000000 16 C 5.445162 2.965569 2.519010 1.503243 2.479220 17 C 7.206971 4.782717 4.811643 3.912250 4.669264 18 C 6.669339 4.379707 4.263888 3.667468 4.342976 19 C 10.374200 8.958990 8.918717 8.913594 9.256516 20 C 7.385996 5.359491 5.275984 4.929741 5.473969 21 C 8.379323 6.405364 6.522859 6.142220 6.763206 22 C 9.258734 7.483799 7.588427 7.339777 7.878767 23 C 9.256455 7.670846 7.619968 7.537293 7.927696 24 C 8.367453 6.824579 6.587770 6.593377 6.867970 25 C 7.389853 5.626295 5.332615 5.231817 5.558238 26 C 3.299713 2.514496 1.523587 2.534747 2.994838 27 C 3.723894 3.582610 2.532693 3.619734 3.661332 28 C 4.385271 4.722778 3.806956 4.766761 4.653931 29 C 4.687404 5.081932 4.350877 5.121839 5.093111 30 C 4.351706 4.392887 3.848361 4.420311 4.634205 31 C 3.660718 3.108416 2.562019 3.123677 3.613620 32 H 3.130589 4.456931 5.211526 6.628191 7.627476 33 H 1.081163 2.855928 3.585405 4.860579 5.904277 34 H 4.396881 2.661686 1.921866 2.470155 3.062179 35 H 4.899225 2.735819 2.167484 1.093493 2.153890 36 H 8.125498 5.740557 5.870933 4.948539 5.668853 37 H 8.625206 6.561905 6.816901 6.309147 7.040323 38 H 10.098476 8.346848 8.551306 8.271051 8.857037 39 H 8.614491 7.279713 6.927954 7.069122 7.210708 40 H 6.836663 5.136149 4.613919 4.607204 4.787347 41 H 4.018315 3.823948 2.724610 3.859947 3.813290 42 H 5.519586 6.129932 5.434742 6.172667 6.057207 43 H 4.997073 5.073697 4.697674 5.095511 5.347373 44 H 2.719046 1.091204 2.188450 2.810205 4.221152 45 H 3.299645 1.091392 2.176356 2.732511 4.175735 46 H 6.068556 4.220138 2.782969 2.168390 1.092503 47 H 6.834459 4.707065 3.511155 2.170156 1.092914 48 H 5.862949 4.236866 2.827204 2.173509 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227524 1.371104 0.000000 19 C 7.735079 6.607136 5.695965 0.000000 20 C 3.594641 2.534340 1.468773 4.227279 0.000000 21 C 4.719464 3.025721 2.501351 3.715887 1.402400 22 C 5.975356 4.403168 3.772236 2.451090 2.423364 23 C 6.322720 5.203288 4.267242 1.428731 2.798549 24 C 5.541125 4.942218 3.762443 2.451173 2.423809 25 C 4.158048 3.762408 2.485251 3.716597 1.401809 26 C 3.860731 6.240640 5.749226 10.281032 6.755782 27 C 4.868276 7.230002 6.544783 10.512176 7.359931 28 C 6.122615 8.522785 7.897458 11.846451 8.739519 29 C 6.573678 8.983930 8.545637 12.897803 9.538779 30 C 5.869168 8.214636 7.958926 12.719572 9.088156 31 C 4.527880 6.852959 6.606896 11.479946 7.760423 32 H 6.768033 7.946499 7.060594 8.903682 7.156772 33 H 5.721280 7.616451 7.214031 11.287481 8.078969 34 H 2.423396 4.170878 3.155655 7.093349 3.768614 35 H 2.118879 4.261863 4.330361 9.796774 5.699566 36 H 3.489534 1.080632 2.215234 6.603789 2.939260 37 H 4.825954 2.737548 2.728295 4.581539 2.162644 38 H 6.862958 5.066134 4.646251 2.673956 3.406734 39 H 6.183325 5.881629 4.632053 2.674487 3.407298 40 H 3.779781 4.033595 2.685858 4.591077 2.151787 41 H 4.885045 7.125826 6.264836 9.746560 6.893148 42 H 7.638034 10.050824 9.622209 13.915240 10.609172 43 H 6.515030 8.776677 8.662084 13.614896 9.866088 44 H 3.376812 5.133275 5.001460 9.872464 6.121797 45 H 2.554158 3.920954 3.532013 8.118820 4.475574 46 H 2.763868 4.791743 4.182559 8.565613 5.078209 47 H 2.689340 4.480376 4.393040 9.430257 5.579052 48 H 3.434342 5.703690 5.399250 10.233871 6.521425 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402035 0.000000 24 C 2.789558 2.427491 1.401029 0.000000 25 C 2.414935 2.789235 2.410071 1.385614 0.000000 26 C 8.030013 9.070191 9.021946 7.912570 6.702568 27 C 8.693339 9.599921 9.351872 8.128889 7.044996 28 C 10.076098 10.982829 10.710384 9.465575 8.406279 29 C 10.839083 11.845462 11.699258 10.509106 9.368460 30 C 10.323074 11.429474 11.446185 10.350703 9.120945 31 C 8.969721 10.100028 10.178240 9.135178 7.873550 32 H 7.940005 8.388729 8.110943 7.339209 6.830901 33 H 9.098703 10.063223 10.119323 9.214225 8.156448 34 H 5.101083 5.995398 5.840112 4.722169 3.528013 35 H 6.800800 8.069981 8.397419 7.540816 6.166286 36 H 2.928276 4.248908 5.272162 5.287080 4.290810 37 H 1.085025 2.132647 3.388496 3.874364 3.403302 38 H 2.146678 1.084618 2.158939 3.409851 3.873826 39 H 3.874306 3.410131 2.158107 1.084757 2.147941 40 H 3.396762 3.873441 3.393705 2.142598 1.084233 41 H 8.244179 9.036109 8.656812 7.381758 6.399190 42 H 11.916373 12.911702 12.736582 11.525854 10.407207 43 H 11.054653 12.213255 12.312923 11.263293 10.000897 44 H 7.088683 8.245741 8.555035 7.776846 6.541008 45 H 5.419291 6.517949 6.812212 6.091160 4.901528 46 H 6.433275 7.420282 7.299623 6.144586 4.914739 47 H 6.774050 7.930416 8.086499 7.124180 5.812728 48 H 7.826008 8.928289 8.927741 7.816166 6.534692 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408657 1.386039 0.000000 29 C 2.827399 2.429392 1.385713 0.000000 30 C 2.444362 2.786225 2.381948 1.390787 0.000000 31 C 1.396021 2.380249 2.723148 2.395680 1.385000 32 H 5.617058 5.600394 6.418128 7.181287 7.195035 33 H 3.148014 3.671326 4.079928 4.070405 3.593785 34 H 3.193340 3.609424 4.993921 5.875538 5.631656 35 H 2.762240 4.039792 4.996889 5.053577 4.100501 36 H 7.294834 8.306258 9.593941 10.024537 9.210562 37 H 8.335515 9.140075 10.509869 11.159238 10.518774 38 H 10.049628 10.624929 12.010047 12.843303 12.381207 39 H 8.134021 8.165230 9.447521 10.583518 10.567180 40 H 5.881285 6.107098 7.445923 8.457172 8.301678 41 H 2.147047 1.082844 2.147948 3.404949 3.868981 42 H 3.911351 3.405915 2.148282 1.084146 2.164122 43 H 3.411629 3.870104 3.379829 2.164115 1.084410 44 H 2.741614 3.991271 4.929803 4.986094 4.051160 45 H 3.459956 4.486560 5.711448 6.135337 5.431461 46 H 3.321330 3.651439 4.732488 5.438030 5.221032 47 H 4.004030 4.723081 5.635221 5.956317 5.402178 48 H 2.662843 3.187483 3.923811 4.232185 3.844619 31 32 33 34 35 31 C 0.000000 32 H 6.462281 0.000000 33 H 3.094495 4.161881 0.000000 34 H 4.431167 5.025734 4.972365 0.000000 35 H 2.829428 7.117569 4.766477 3.474613 0.000000 36 H 7.850870 8.751722 8.539494 5.213478 5.205145 37 H 9.141999 8.403322 9.278499 5.631174 6.814901 38 H 11.035697 9.149054 10.906083 7.020053 8.938929 39 H 9.429161 7.385268 9.487216 5.010094 8.078559 40 H 7.113700 6.458810 7.565490 2.739958 5.624256 41 H 3.368893 5.262475 4.235185 3.170681 4.520360 42 H 3.389605 7.961225 4.837379 6.929732 6.060473 43 H 2.135751 7.984463 4.096619 6.552625 4.572628 44 H 2.806445 5.153994 2.676933 3.641759 2.556990 45 H 4.104407 4.599020 3.786431 2.554998 3.024769 46 H 4.246042 7.405716 6.244950 2.639569 3.062177 47 H 4.424383 8.587141 6.821984 3.871051 2.512307 48 H 3.062517 7.870432 5.725223 3.737091 2.475286 36 37 38 39 40 36 H 0.000000 37 H 2.305414 0.000000 38 H 4.707929 2.456664 0.000000 39 H 6.301663 4.959084 4.305480 0.000000 40 H 4.763488 4.299946 4.958044 2.472600 0.000000 41 H 8.202846 8.801773 10.082883 7.316162 5.416149 42 H 11.087541 12.242366 13.914847 11.558746 9.475763 43 H 9.723433 11.167163 13.133761 11.531988 9.223366 44 H 6.023955 7.103802 9.055122 8.290176 6.096387 45 H 4.826109 5.525985 7.338683 6.660465 4.586932 46 H 5.803144 6.868306 8.444959 6.372423 4.037093 47 H 5.371071 6.958182 8.858570 7.544190 5.157723 48 H 6.700414 8.105740 9.917392 8.081669 5.697228 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952939 2.522134 0.000000 44 H 4.477501 5.986071 4.529425 0.000000 45 H 4.562597 7.194341 6.082807 1.772394 0.000000 46 H 3.490512 6.393198 6.056308 4.762112 4.403979 47 H 4.891533 6.870286 5.982072 4.903913 4.822644 48 H 3.550651 5.129085 4.541989 4.412040 4.736130 46 47 48 46 H 0.000000 47 H 1.775448 0.000000 48 H 1.775043 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): 0.2303370 0.0724295 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9634539056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000169 -0.000024 0.000040 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2635 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3592 1032. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 5 cycles NFock= 5 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 -0.000001484 0.000002111 -0.000001366 2 9 -0.000000233 0.000001556 0.000000899 3 9 -0.000000460 0.000000342 0.000000372 4 8 -0.000001137 0.000000544 0.000004593 5 7 -0.000000049 0.000002795 0.000003189 6 7 0.000001598 -0.000004372 -0.000006218 7 7 0.000000515 0.000001157 0.000003413 8 7 -0.000000460 0.000000231 0.000001083 9 7 0.000000624 -0.000002493 0.000000084 10 6 0.000002075 0.000002102 0.000003205 11 6 0.000002483 -0.000003878 -0.000004053 12 6 -0.000002485 0.000002475 0.000002650 13 6 -0.000000952 -0.000002735 -0.000000294 14 6 -0.000001246 0.000003981 0.000000326 15 6 0.000000111 -0.000000053 -0.000000926 16 6 0.000002148 -0.000000421 -0.000000310 17 6 0.000000597 -0.000001709 0.000001654 18 6 -0.000000266 0.000001093 -0.000003153 19 6 -0.000001920 -0.000001258 -0.000002678 20 6 -0.000000701 -0.000001038 0.000000952 21 6 -0.000000023 -0.000000549 0.000000919 22 6 -0.000000993 -0.000000986 0.000000470 23 6 0.000000207 -0.000001285 -0.000001162 24 6 0.000000866 -0.000001825 -0.000000607 25 6 0.000000037 -0.000001300 -0.000001115 26 6 -0.000000690 0.000001188 0.000000864 27 6 -0.000000951 0.000001087 0.000000322 28 6 0.000001526 0.000000248 -0.000000111 29 6 -0.000001568 0.000001037 0.000000865 30 6 -0.000000042 0.000001536 -0.000000413 31 6 0.000002528 -0.000000050 0.000001226 32 1 0.000001004 -0.000001072 0.000000390 33 1 0.000000574 -0.000000454 0.000000683 34 1 0.000001243 0.000000904 -0.000004499 35 1 -0.000000418 -0.000000525 0.000000556 36 1 0.000000110 0.000000449 -0.000000109 37 1 0.000000186 -0.000000425 -0.000000444 38 1 -0.000000098 -0.000001129 -0.000000603 39 1 -0.000000678 -0.000001231 -0.000001093 40 1 -0.000000669 -0.000000218 -0.000000483 41 1 0.000000276 -0.000000224 -0.000000482 42 1 -0.000000030 0.000001222 0.000000219 43 1 0.000000456 0.000001342 0.000000821 44 1 0.000000337 -0.000000057 0.000000625 45 1 0.000000428 -0.000000550 -0.000000253 46 1 -0.000001033 0.000000124 -0.000000343 47 1 -0.000000683 0.000001330 0.000000168 48 1 -0.000000662 0.000000983 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004506 RMS 0.000000760 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= -1.30D-09 DEPred=-2.11D-09 R= 6.17D-01 Trust test= 6.17D-01 RLast= 5.38D-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 0.00728 Eigenvalues --- 0.00904 0.00970 0.01303 0.01391 0.01635 Eigenvalues --- 0.01803 0.01894 0.02047 0.02075 0.02078 Eigenvalues --- 0.02138 0.02148 0.02182 0.02183 0.02190 Eigenvalues --- 0.02196 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02286 0.02433 Eigenvalues --- 0.02468 0.02497 0.03136 0.04414 0.04573 Eigenvalues --- 0.04725 0.04959 0.05271 0.05485 0.05583 Eigenvalues --- 0.05611 0.05945 0.06562 0.06736 0.06998 Eigenvalues --- 0.07332 0.08429 0.08578 0.09604 0.12687 Eigenvalues --- 0.15262 0.15584 0.15748 0.15947 0.15992 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16032 0.16036 0.16190 0.16763 0.18419 Eigenvalues --- 0.18943 0.19680 0.20950 0.22039 0.22217 Eigenvalues --- 0.22867 0.22943 0.23304 0.23404 0.23942 Eigenvalues --- 0.24263 0.24618 0.24727 0.24977 0.24996 Eigenvalues --- 0.25044 0.25187 0.25785 0.25901 0.26963 Eigenvalues --- 0.27775 0.29015 0.29454 0.29786 0.30879 Eigenvalues --- 0.31738 0.33657 0.34280 0.34471 0.34533 Eigenvalues --- 0.34606 0.34684 0.34733 0.34813 0.35327 Eigenvalues --- 0.35419 0.35454 0.35484 0.35494 0.35500 Eigenvalues --- 0.35669 0.35845 0.35966 0.36294 0.36493 Eigenvalues --- 0.40346 0.40442 0.41009 0.41760 0.42426 Eigenvalues --- 0.42998 0.43749 0.45507 0.45974 0.46727 Eigenvalues --- 0.46905 0.46924 0.47282 0.47704 0.47812 Eigenvalues --- 0.48035 0.48205 0.49694 0.51626 0.52424 Eigenvalues --- 0.52651 0.54330 0.54813 0.56917 0.59504 Eigenvalues --- 0.63040 0.68125 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.89855137D-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: 0.60077 0.39923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00001 -0.00001 -0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00001 0.00001 3.23719 R3 2.55619 0.00000 -0.00000 0.00001 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00001 -0.00001 -0.00000 2.65043 R6 1.84685 -0.00000 0.00001 -0.00002 -0.00001 1.84684 R7 2.54838 -0.00000 0.00000 -0.00001 -0.00000 2.54838 R8 2.54079 -0.00000 -0.00000 0.00001 0.00000 2.54079 R9 2.73030 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R13 2.46492 0.00000 -0.00000 0.00000 0.00000 2.46492 R14 2.60318 -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 -0.00001 0.00001 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 0.00001 -0.00002 -0.00001 2.95532 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 2.84072 -0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 -0.00000 0.00000 0.00000 2.65015 R34 2.64903 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.64946 0.00000 -0.00000 0.00001 0.00000 2.64946 R38 2.04963 -0.00000 -0.00000 0.00000 0.00000 2.04963 R39 2.64756 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 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R44 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63809 R45 2.61923 -0.00000 -0.00000 0.00000 0.00000 2.61923 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 2.62821 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 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1.85927 A18 1.92934 0.00000 -0.00000 0.00001 0.00000 1.92934 A19 1.91256 -0.00000 0.00001 -0.00001 -0.00001 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91709 -0.00000 -0.00000 -0.00000 -0.00000 1.91709 A22 1.92662 0.00000 -0.00001 0.00002 0.00001 1.92663 A23 1.87226 -0.00000 -0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00001 -0.00001 1.91396 A26 1.92612 0.00000 0.00001 -0.00001 -0.00000 1.92612 A27 1.94610 0.00000 -0.00000 0.00001 0.00000 1.94610 A28 1.92707 -0.00000 -0.00001 0.00001 -0.00000 1.92707 A29 1.88483 0.00000 0.00001 -0.00000 0.00001 1.88484 A30 1.91080 0.00000 0.00001 -0.00001 -0.00000 1.91080 A31 1.90311 -0.00000 -0.00000 -0.00000 -0.00000 1.90311 A32 1.89080 0.00000 -0.00000 0.00001 0.00000 1.89081 A33 1.92398 0.00000 0.00001 -0.00000 0.00000 1.92398 A34 1.92599 -0.00000 0.00000 -0.00001 -0.00001 1.92599 A35 1.93081 -0.00000 -0.00001 0.00001 0.00000 1.93081 A36 1.89654 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0.00003 0.00256 D25 3.13285 -0.00000 -0.00001 0.00001 -0.00001 3.13284 D26 -0.00818 0.00000 -0.00000 0.00000 0.00000 -0.00817 D27 -3.12468 0.00000 -0.00001 0.00000 -0.00001 -3.12469 D28 0.01364 -0.00000 -0.00001 0.00001 0.00000 0.01364 D29 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D30 0.92747 -0.00000 0.00002 -0.00002 0.00000 0.92747 D31 3.04363 -0.00000 0.00001 -0.00000 0.00001 3.04364 D32 -1.12598 0.00000 0.00002 -0.00001 0.00001 -1.12597 D33 3.05581 -0.00000 0.00001 -0.00001 0.00000 3.05581 D34 -1.11122 0.00000 0.00001 0.00001 0.00001 -1.11121 D35 1.00236 0.00000 0.00001 -0.00001 0.00001 1.00237 D36 -1.13905 -0.00000 0.00001 -0.00001 0.00000 -1.13905 D37 0.97711 0.00000 0.00001 0.00000 0.00001 0.97712 D38 3.09069 0.00000 0.00002 -0.00001 0.00001 3.09069 D39 -1.05427 -0.00000 0.00001 -0.00001 -0.00000 -1.05427 D40 1.07404 -0.00000 0.00001 -0.00002 -0.00001 1.07404 D41 3.13842 -0.00000 0.00001 -0.00001 -0.00000 3.13841 D42 3.11855 0.00000 0.00001 -0.00001 -0.00000 3.11855 D43 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-0.00000 -0.00000 -0.00007 D98 -3.13301 -0.00000 -0.00000 -0.00000 -0.00000 -3.13301 D99 3.13780 -0.00000 -0.00000 -0.00000 -0.00000 3.13780 D100 0.00486 -0.00000 -0.00000 -0.00000 -0.00001 0.00485 D101 -3.12674 -0.00000 0.00000 -0.00001 -0.00001 -3.12675 D102 0.01500 0.00000 0.00001 -0.00001 -0.00000 0.01500 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 -0.00001 0.00001 0.00001 -0.01173 D106 3.12690 0.00000 -0.00000 0.00001 0.00001 3.12691 D107 -3.13851 0.00000 -0.00000 0.00000 0.00000 -3.13850 D108 0.00014 0.00000 0.00001 -0.00000 0.00000 0.00014 D109 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D111 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 -0.00001 -0.00000 -0.00001 3.14079 D113 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D115 0.00036 0.00000 0.00000 0.00000 0.00001 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D121 3.13827 -0.00000 0.00000 -0.00000 0.00000 3.13827 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 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000546 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-7.863268D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964502 7.976573 6.695373 2 9 0 -1.994760 10.815128 2.800223 3 9 0 2.386982 9.360151 -0.036070 4 8 0 1.081037 8.426379 4.479604 5 7 0 1.111833 11.204061 5.090535 6 7 0 2.122471 10.931550 5.940779 7 7 0 2.691274 12.623056 4.552849 8 7 0 -0.489720 7.380875 6.490450 9 7 0 3.765538 4.212444 11.970411 10 6 0 3.042696 11.807257 5.578982 11 6 0 1.467974 12.209513 4.272011 12 6 0 -0.110346 10.433921 5.116187 13 6 0 -0.055251 9.193676 4.184243 14 6 0 -1.352899 8.342845 4.379032 15 6 0 -1.366139 7.118944 3.456142 16 6 0 -1.476030 7.894189 5.808468 17 6 0 -2.183976 7.277324 8.050499 18 6 0 -0.864697 7.031790 7.769179 19 6 0 2.980436 4.692502 11.260122 20 6 0 0.122877 6.437203 8.679379 21 6 0 -0.115393 6.360301 10.059248 22 6 0 0.815459 5.786673 10.908691 23 6 0 2.015185 5.282187 10.387292 24 6 0 2.268711 5.360229 9.011604 25 6 0 1.328075 5.933219 8.170882 26 6 0 0.068979 9.646644 2.734863 27 6 0 1.185375 9.289434 1.978291 28 6 0 1.299911 9.719921 0.665787 29 6 0 0.336103 10.505733 0.054416 30 6 0 -0.782382 10.869073 0.796885 31 6 0 -0.895020 10.438601 2.108461 32 1 0 4.000083 11.862190 6.079882 33 1 0 0.813340 12.606032 3.508375 34 1 0 0.898011 7.979858 5.329458 35 1 0 -2.211507 8.977316 4.142466 36 1 0 -2.733976 7.069951 8.957286 37 1 0 -1.029294 6.766960 10.479598 38 1 0 0.623731 5.734149 11.974936 39 1 0 3.197111 4.969619 8.608870 40 1 0 1.518940 5.987338 7.104954 41 1 0 1.958303 8.675424 2.423405 42 1 0 0.459667 10.823450 -0.974740 43 1 0 -1.569175 11.481955 0.371118 44 1 0 -0.941515 11.084420 4.839177 45 1 0 -0.251367 10.109622 6.148698 46 1 0 -0.485240 6.498895 3.638121 47 1 0 -2.260591 6.517146 3.635739 48 1 0 -1.365680 7.427291 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710052 5.418597 0.000000 4 O 4.634473 4.241105 4.792571 0.000000 5 N 5.441386 3.879139 5.595364 2.844240 0.000000 6 N 5.931154 5.179598 6.185628 3.081477 1.348543 7 N 7.626795 5.319700 5.638911 4.495589 2.190271 8 N 2.553702 5.260895 7.401920 2.757509 4.375098 9 N 9.342811 12.683407 13.136015 9.004220 10.161573 10 C 7.211580 5.837961 6.160122 4.060428 2.081024 11 C 6.590699 4.012605 5.246237 3.808533 1.344527 12 C 4.083943 3.009987 5.825409 2.419681 1.444817 13 C 4.031235 2.882067 4.878859 1.402545 2.495015 14 C 2.845497 3.002800 5.874926 2.437445 3.842876 15 C 3.712534 3.806201 5.595040 2.957285 5.049729 16 C 1.734628 4.224985 7.157551 2.930477 4.262360 17 C 1.713048 6.333818 9.519687 4.973121 5.919714 18 C 2.540640 6.346748 8.770211 4.068422 5.337569 19 C 8.183174 11.567584 12.236956 7.970256 9.162744 20 C 3.979679 7.629881 9.467251 4.744786 6.048204 21 C 4.695254 8.721866 10.824807 6.068983 7.046716 22 C 6.069251 9.946353 11.620122 6.954979 7.955304 23 C 6.759235 10.210617 11.198862 6.757170 7.996266 24 C 6.292591 9.301310 9.893118 5.599185 7.131867 25 C 4.977814 7.982371 8.956518 4.461211 6.108770 26 C 5.260873 2.372477 3.623988 2.357420 3.010363 27 C 6.418406 3.621681 2.346596 2.648078 3.654760 28 C 7.588174 4.075556 1.343042 4.033157 4.670807 29 C 7.835366 3.614984 2.350883 4.945800 5.143143 30 C 6.922453 2.342250 3.607705 4.795988 4.704859 31 C 5.602151 1.352677 4.066155 3.684584 3.675072 32 H 7.998893 6.913078 6.801997 4.783985 3.123128 33 H 6.772070 3.405032 5.057192 4.299354 2.134912 34 H 4.096918 4.775344 5.736823 0.977308 3.240107 35 H 2.843558 2.286077 6.225177 3.355300 4.111182 36 H 2.447724 7.244460 10.599513 6.036874 6.843455 37 H 4.419112 8.734563 11.356710 6.573210 7.301663 38 H 6.765919 10.809634 12.669696 7.977294 8.806427 39 H 7.118196 9.739911 9.729751 5.786000 7.456228 40 H 4.921998 7.361002 7.945035 3.610144 5.606944 41 H 6.555311 4.510768 2.588752 2.249349 3.771485 42 H 8.869063 4.502737 2.595552 5.990153 6.112099 43 H 7.364159 2.554669 4.507664 5.765399 5.434880 44 H 4.146885 2.310665 6.149800 3.359344 2.072133 45 H 3.494260 3.840500 6.765645 2.719280 2.043482 46 H 4.204410 4.648720 5.471392 2.622310 5.176750 47 H 3.462192 4.386502 6.569992 3.940020 5.954565 48 H 4.608818 3.468022 4.877595 3.358120 5.253487 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442181 6.430667 0.000000 9 N 9.176193 11.265552 7.627329 0.000000 10 C 1.320823 1.357194 5.735990 9.952590 0.000000 11 C 2.201441 1.321495 5.663019 11.335664 2.085602 12 C 2.431679 3.599824 3.369512 10.035420 3.470145 13 C 3.293645 4.409072 2.965401 10.001776 4.286418 14 C 4.606370 5.891159 2.475591 10.044284 5.723922 15 C 5.734090 6.925360 3.169187 10.357347 6.776766 16 C 4.710868 6.426911 1.304378 8.888129 5.981944 17 C 6.029078 8.036073 2.305424 7.756025 7.344848 18 C 5.241598 7.365593 1.377540 6.858436 6.547501 19 C 8.243618 10.390612 6.482214 1.162477 9.104886 20 C 5.630050 7.867000 2.461138 5.389752 6.853852 21 C 6.547224 8.798859 3.730685 4.829851 7.727590 22 C 7.270363 9.521110 4.875020 3.508335 8.343489 23 C 7.190152 9.401392 5.085707 2.591207 8.170199 24 C 6.363252 8.532744 4.248314 3.508908 7.344802 25 C 5.530618 7.726732 2.867741 4.831015 6.645464 26 C 4.018173 4.363545 4.421571 11.335362 4.647607 27 C 4.390445 4.473155 5.177655 11.501110 4.770120 28 C 5.474504 5.047111 6.526914 12.814294 5.615492 29 C 6.166174 5.501434 7.202032 13.905303 6.288119 30 C 5.907768 5.408327 6.683551 13.778315 6.195148 31 C 4.902542 4.858845 5.358711 12.559613 5.424329 32 H 2.100206 2.150286 6.356813 9.657741 1.081900 33 H 3.230217 2.148918 6.155729 12.279000 3.145709 34 H 3.253537 5.037678 1.905907 8.155880 4.394419 35 H 5.082945 6.123487 3.320573 10.941015 6.138306 36 H 6.899010 8.925770 3.349424 7.712844 8.199082 37 H 6.919415 9.124847 4.072018 5.633692 8.124145 38 H 8.103718 10.335335 5.833615 3.490925 9.145614 39 H 6.619530 8.676536 4.888208 3.492332 7.480465 40 H 5.115153 7.205578 2.520769 5.645363 6.206600 41 H 4.181982 4.544840 4.920317 10.692502 4.576237 42 H 7.113439 6.226788 8.275369 14.906748 7.112748 43 H 6.704649 6.077862 7.445153 14.691785 6.963980 44 H 3.259587 3.955571 4.080082 10.965168 4.116278 45 H 2.520695 4.186074 2.760374 9.208940 3.749319 46 H 5.634787 6.959333 2.985581 9.629331 6.662731 47 H 6.634109 7.914808 3.468629 10.540049 7.738625 48 H 6.076920 6.932249 4.175821 11.318486 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521201 0.000000 13 C 3.379821 1.552341 0.000000 14 C 4.787474 2.541640 1.563888 0.000000 15 C 5.883174 3.914312 2.559897 1.532917 0.000000 16 C 5.445171 2.965566 2.519005 1.503243 2.479217 17 C 7.206956 4.782702 4.811633 3.912249 4.669268 18 C 6.669359 4.379715 4.263885 3.667465 4.342963 19 C 10.374329 8.959060 8.918746 8.913596 9.256481 20 C 7.386051 5.359523 5.275995 4.929743 5.473952 21 C 8.379288 6.405331 6.522831 6.142211 6.763204 22 C 9.258735 7.483791 7.588413 7.339771 7.878757 23 C 9.256563 7.670906 7.619991 7.537294 7.927665 24 C 8.367653 6.824701 6.587832 6.593389 6.867924 25 C 7.390037 5.626414 5.332679 5.231830 5.558193 26 C 3.299744 2.514492 1.523587 2.534743 2.994841 27 C 3.723960 3.582615 2.532695 3.619727 3.661324 28 C 4.385335 4.722783 3.806958 4.766752 4.653921 29 C 4.687441 5.081929 4.350877 5.121828 5.093104 30 C 4.351710 4.392875 3.848359 4.420305 4.634208 31 C 3.660713 3.108400 2.562015 3.123674 3.613629 32 H 3.130592 4.456937 5.211540 6.628205 7.627499 33 H 1.081163 2.855927 3.585446 4.860597 5.904319 34 H 4.396935 2.661709 1.921869 2.470155 3.062167 35 H 4.899231 2.735819 2.167486 1.093493 2.153888 36 H 8.125471 5.740537 5.870921 4.948539 5.668859 37 H 8.625072 6.561802 6.816832 6.309123 7.040333 38 H 10.098423 8.346806 8.551271 8.271040 8.857036 39 H 8.614774 7.279884 6.928047 7.069142 7.210649 40 H 6.836932 5.136329 4.614026 4.607225 4.787280 41 H 4.018402 3.823963 2.724616 3.859941 3.813278 42 H 5.519624 6.129930 5.434741 6.172656 6.057198 43 H 4.997057 5.073680 4.697670 5.095504 5.347378 44 H 2.719035 1.091204 2.188451 2.810197 4.221148 45 H 3.299641 1.091392 2.176351 2.732507 4.175731 46 H 6.068610 4.220149 2.782981 2.168394 1.092503 47 H 6.834477 4.707059 3.511153 2.170153 1.092913 48 H 5.862979 4.236866 2.827204 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695963 0.000000 20 C 3.594641 2.534337 1.468775 4.227275 0.000000 21 C 4.719458 3.025730 2.501354 3.715886 1.402400 22 C 5.975352 4.403171 3.772238 2.451089 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798546 24 C 5.541131 4.942206 3.762444 2.451172 2.423809 25 C 4.158054 3.762395 2.485251 3.716595 1.401810 26 C 3.860725 6.240631 5.749222 10.281058 6.755789 27 C 4.868268 7.229995 6.544779 10.512203 7.359939 28 C 6.122606 8.522777 7.897452 11.846478 8.739525 29 C 6.573668 8.983918 8.545629 12.897830 9.538784 30 C 5.869160 8.214624 7.958919 12.719597 9.088161 31 C 4.527874 6.852948 6.606890 11.479970 7.760429 32 H 6.768051 7.946504 7.060635 8.903875 7.156856 33 H 5.721285 7.616425 7.214044 11.287597 8.079014 34 H 2.423399 4.170883 3.155663 7.093375 3.768632 35 H 2.118880 4.261860 4.330360 9.796782 5.699571 36 H 3.489535 1.080632 2.215233 6.603773 2.939254 37 H 4.825938 2.737569 2.728296 4.581541 2.162643 38 H 6.862951 5.066144 4.646254 2.673956 3.406734 39 H 6.183334 5.881614 4.632053 2.674487 3.407299 40 H 3.779790 4.033573 2.685852 4.591078 2.151787 41 H 4.885040 7.125822 6.264835 9.746589 6.893158 42 H 7.638024 10.050812 9.622201 13.915267 10.609176 43 H 6.515021 8.776662 8.662076 13.614919 9.866091 44 H 3.376804 5.133253 5.001462 9.872530 6.121823 45 H 2.554154 3.920936 3.532022 8.118891 4.475608 46 H 2.763859 4.791737 4.182536 8.565563 5.078178 47 H 2.689336 4.480384 4.393029 9.430212 5.579033 48 H 3.434341 5.703694 5.399238 10.233835 6.521407 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385614 0.000000 26 C 8.029986 9.070175 9.021966 7.912626 6.702623 27 C 8.693313 9.599907 9.351893 8.128946 7.045050 28 C 10.076073 10.982814 10.710404 9.465630 8.406328 29 C 10.839056 11.845447 11.699277 10.509159 9.368507 30 C 10.323046 11.429457 11.446203 10.350755 9.120993 31 C 8.969691 10.100010 10.178258 9.135231 7.873599 32 H 7.939981 8.388750 8.111106 7.339492 6.831150 33 H 9.098662 10.063217 10.119419 9.214407 8.156614 34 H 5.101066 5.995391 5.840136 4.722232 3.528084 35 H 6.800792 8.069977 8.397426 7.540834 6.166304 36 H 2.928293 4.248915 5.272148 5.287058 4.290787 37 H 1.085025 2.132650 3.388498 3.874368 3.403304 38 H 2.146678 1.084618 2.158941 3.409855 3.873829 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396764 3.873444 3.393706 2.142601 1.084234 41 H 8.244156 9.036097 8.656835 7.381818 6.399247 42 H 11.916346 12.911687 12.736601 11.525906 10.407253 43 H 11.054623 12.213237 12.312940 11.263343 10.000942 44 H 7.088648 8.245732 8.555090 7.776958 6.541115 45 H 5.419253 6.517939 6.812273 6.091285 4.901653 46 H 6.433263 7.420261 7.299576 6.144520 4.914674 47 H 6.774064 7.930416 8.086461 7.124111 5.812660 48 H 7.826003 8.928276 8.927709 7.816121 6.534651 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408658 1.386039 0.000000 29 C 2.827399 2.429392 1.385714 0.000000 30 C 2.444362 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723148 2.395679 1.385000 32 H 5.617061 5.600420 6.418151 7.181293 7.195020 33 H 3.148074 3.671429 4.080036 4.070485 3.593819 34 H 3.193336 3.609416 4.993913 5.875531 5.631652 35 H 2.762239 4.039787 4.996881 5.053567 4.100494 36 H 7.294824 8.306249 9.593932 10.024524 9.210547 37 H 8.335449 9.140013 10.509807 11.159174 10.518708 38 H 10.049593 10.624895 12.010014 12.843269 12.381171 39 H 8.134109 8.165320 9.447608 10.583601 10.567262 40 H 5.881378 6.107190 7.446007 8.457251 8.301756 41 H 2.147048 1.082844 2.147946 3.404949 3.868981 42 H 3.911351 3.405915 2.148283 1.084147 2.164122 43 H 3.411628 3.870103 3.379830 2.164115 1.084410 44 H 2.741612 3.991279 4.929810 4.986093 4.051150 45 H 3.459949 4.486561 5.711448 6.135333 5.431450 46 H 3.321349 3.651451 4.732498 5.438042 5.221050 47 H 4.004027 4.723070 5.635207 5.956302 5.402172 48 H 2.662845 3.187466 3.923792 4.232175 3.844626 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094513 4.161884 0.000000 34 H 4.431162 5.025782 4.972424 0.000000 35 H 2.829428 7.117579 4.766482 3.474619 0.000000 36 H 7.850857 8.751717 8.539453 5.213482 5.205142 37 H 9.141931 8.403184 9.278362 5.631125 6.814877 38 H 11.035660 9.149005 10.906025 7.020029 8.938920 39 H 9.429242 7.385667 9.487477 5.010183 8.078586 40 H 7.113781 6.459159 7.565736 2.740086 5.624282 41 H 3.368892 5.262525 4.235301 3.170674 4.520356 42 H 3.389605 7.961232 4.837459 6.929725 6.060461 43 H 2.135751 7.984435 4.096621 6.552620 4.572622 44 H 2.806430 5.153996 2.676911 3.641778 2.556985 45 H 4.104392 4.599028 3.786419 2.555019 3.024770 46 H 4.246064 7.405758 6.245019 2.639556 3.062178 47 H 4.424383 8.587163 6.822009 3.871043 2.512293 48 H 3.062533 7.870446 5.725273 3.737072 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707948 2.456669 0.000000 39 H 6.301634 4.959088 4.305484 0.000000 40 H 4.763453 4.299945 4.958047 2.472604 0.000000 41 H 8.202842 8.801716 10.082852 7.316256 5.416248 42 H 11.087527 12.242303 13.914813 11.558829 9.475838 43 H 9.723415 11.167095 13.133723 11.532066 9.223438 44 H 6.023927 7.103698 9.055079 8.290332 6.096543 45 H 4.826086 5.525871 7.338638 6.660636 4.587117 46 H 5.803140 6.868308 8.444947 6.372341 4.036999 47 H 5.371084 6.958225 8.858589 7.544095 5.157616 48 H 6.700423 8.105744 9.917386 8.081613 5.697169 41 42 43 44 45 41 H 0.000000 42 H 4.290375 0.000000 43 H 4.952938 2.522135 0.000000 44 H 4.477517 5.986071 4.529408 0.000000 45 H 4.562606 7.194338 6.082791 1.772395 0.000000 46 H 3.490517 6.393209 6.056328 4.762118 4.403981 47 H 4.891521 6.870268 5.982067 4.903898 4.822637 48 H 3.550626 5.129072 4.542003 4.412040 4.736127 46 47 48 46 H 0.000000 47 H 1.775447 0.000000 48 H 1.775044 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): 0.2303369 0.0724286 0.0656463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9608993441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000015 0.000027 -0.000039 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3504 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 5 cycles NFock= 5 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 -0.000000755 0.000001067 -0.000000364 2 9 -0.000000006 0.000001399 0.000000134 3 9 -0.000000268 0.000000516 0.000000029 4 8 -0.000000594 0.000000523 0.000000391 5 7 0.000002056 0.000000017 -0.000000852 6 7 -0.000000225 -0.000000290 0.000000829 7 7 0.000001180 -0.000000357 0.000000369 8 7 -0.000000851 0.000000351 0.000000134 9 7 -0.000000037 -0.000002228 -0.000000680 10 6 0.000000870 -0.000001020 0.000000253 11 6 0.000000394 0.000000331 0.000000994 12 6 -0.000000425 0.000000324 0.000001394 13 6 -0.000000651 0.000000084 -0.000000778 14 6 -0.000000744 0.000001074 0.000000087 15 6 -0.000000070 0.000000397 -0.000000415 16 6 0.000001453 0.000000240 0.000000114 17 6 0.000000308 -0.000000353 0.000000540 18 6 -0.000000048 -0.000000021 -0.000000842 19 6 -0.000001014 -0.000001467 -0.000001536 20 6 -0.000000329 -0.000000769 0.000000089 21 6 -0.000000129 -0.000000630 -0.000000350 22 6 0.000000122 -0.000001340 -0.000000286 23 6 -0.000000353 -0.000001213 -0.000000961 24 6 0.000000097 -0.000001448 -0.000000254 25 6 -0.000000618 -0.000000709 -0.000000617 26 6 0.000000284 0.000000350 0.000000707 27 6 -0.000000443 0.000000686 0.000000097 28 6 0.000000159 0.000000341 0.000000455 29 6 -0.000000589 0.000001036 0.000000595 30 6 0.000000063 0.000001343 -0.000000024 31 6 0.000000844 0.000000858 0.000000738 32 1 0.000000882 -0.000001053 0.000000224 33 1 0.000000681 -0.000000036 0.000000700 34 1 0.000000070 -0.000000330 -0.000000709 35 1 0.000000015 0.000000100 0.000000616 36 1 0.000000081 0.000000248 0.000000006 37 1 0.000000057 -0.000000545 -0.000000306 38 1 -0.000000013 -0.000001241 -0.000000664 39 1 -0.000000735 -0.000001201 -0.000000894 40 1 -0.000000620 -0.000000410 -0.000000617 41 1 0.000000001 -0.000000040 -0.000000307 42 1 -0.000000080 0.000001178 0.000000363 43 1 0.000000343 0.000001400 0.000000675 44 1 0.000001116 0.000000270 0.000000839 45 1 0.000000852 0.000000095 0.000000409 46 1 -0.000000905 0.000000420 -0.000000352 47 1 -0.000000804 0.000001006 -0.000000085 48 1 -0.000000622 0.000001044 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001622 RMS 0.000000277 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= -8.01D-10 DEPred=-7.86D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.20D-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 0.00736 Eigenvalues --- 0.00894 0.00956 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 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02237 Eigenvalues --- 0.02244 0.02261 0.02269 0.02286 0.02421 Eigenvalues --- 0.02478 0.02497 0.03177 0.04531 0.04686 Eigenvalues --- 0.04915 0.05214 0.05462 0.05566 0.05605 Eigenvalues --- 0.05627 0.05921 0.06403 0.06613 0.07024 Eigenvalues --- 0.07374 0.08407 0.08558 0.09725 0.12716 Eigenvalues --- 0.15396 0.15632 0.15777 0.15881 0.15951 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16035 0.16211 0.16788 0.18270 Eigenvalues --- 0.18864 0.19527 0.20882 0.22011 0.22078 Eigenvalues --- 0.22467 0.22889 0.23297 0.23381 0.23937 Eigenvalues --- 0.24228 0.24611 0.24733 0.24977 0.24989 Eigenvalues --- 0.25033 0.25131 0.25780 0.25899 0.27017 Eigenvalues --- 0.27759 0.29052 0.29665 0.29904 0.30877 Eigenvalues --- 0.31824 0.33651 0.34458 0.34517 0.34577 Eigenvalues --- 0.34619 0.34637 0.34703 0.34811 0.35328 Eigenvalues --- 0.35419 0.35455 0.35486 0.35492 0.35510 Eigenvalues --- 0.35670 0.35847 0.35970 0.36378 0.36554 Eigenvalues --- 0.40288 0.40440 0.40969 0.41772 0.42430 Eigenvalues --- 0.43020 0.44116 0.45487 0.45848 0.46728 Eigenvalues --- 0.46927 0.46966 0.47417 0.47737 0.47812 Eigenvalues --- 0.48055 0.48241 0.50087 0.51800 0.52308 Eigenvalues --- 0.52468 0.54369 0.54585 0.56827 0.59559 Eigenvalues --- 0.63144 0.68067 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=-8.43170352D-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=F Rises=F RFO-DIIS coefs: 0.99653 0.00347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 -0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 -0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 -0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 0.00000 -0.00000 0.00000 0.00000 2.61727 R51 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A1 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85600 0.00000 -0.00000 0.00001 0.00001 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11185 -0.00000 -0.00000 -0.00000 -0.00000 2.11185 A5 2.25684 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 -0.00000 0.00000 0.00000 1.89870 A17 1.85927 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 -0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 0.00000 1.89534 A21 1.91709 -0.00000 0.00000 -0.00001 -0.00001 1.91708 A22 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 -0.00000 -0.00001 -0.00001 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A25 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A26 1.92612 0.00000 0.00000 0.00001 0.00001 1.92612 A27 1.94610 0.00000 -0.00000 0.00000 0.00000 1.94610 A28 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88484 0.00000 -0.00000 0.00001 0.00001 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 1.89081 -0.00000 -0.00000 -0.00000 -0.00000 1.89080 A33 1.92398 0.00000 -0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 -0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 -0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 -0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 -0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 -0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 -0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A54 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.919964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976592 6.695389 2 9 0 -1.994759 10.815141 2.800204 3 9 0 2.387002 9.360132 -0.036046 4 8 0 1.081034 8.426393 4.479610 5 7 0 1.111825 11.204081 5.090514 6 7 0 2.122476 10.931588 5.940747 7 7 0 2.691242 12.623089 4.552796 8 7 0 -0.489717 7.380877 6.490460 9 7 0 3.765525 4.212397 11.970406 10 6 0 3.042688 11.807300 5.578930 11 6 0 1.467941 12.209535 4.271981 12 6 0 -0.110348 10.433930 5.116195 13 6 0 -0.055257 9.193684 4.184250 14 6 0 -1.352901 8.342847 4.379042 15 6 0 -1.366138 7.118943 3.456156 16 6 0 -1.476027 7.894196 5.808479 17 6 0 -2.183971 7.277336 8.050513 18 6 0 -0.864694 7.031793 7.769188 19 6 0 2.980425 4.692462 11.260118 20 6 0 0.122877 6.437195 8.679387 21 6 0 -0.115398 6.360276 10.059255 22 6 0 0.815452 5.786638 10.908693 23 6 0 2.015179 5.282157 10.387291 24 6 0 2.268711 5.360217 9.011606 25 6 0 1.328077 5.933217 8.170888 26 6 0 0.068980 9.646649 2.734869 27 6 0 1.185379 9.289431 1.978306 28 6 0 1.299927 9.719911 0.665801 29 6 0 0.336126 10.505723 0.054418 30 6 0 -0.782363 10.869071 0.796878 31 6 0 -0.895012 10.438607 2.108456 32 1 0 4.000083 11.862245 6.079814 33 1 0 0.813291 12.606040 3.508353 34 1 0 0.898010 7.979858 5.329456 35 1 0 -2.211516 8.977310 4.142477 36 1 0 -2.733969 7.069971 8.957302 37 1 0 -1.029299 6.766930 10.479606 38 1 0 0.623720 5.734101 11.974937 39 1 0 3.197112 4.969613 8.608869 40 1 0 1.518946 5.987352 7.104961 41 1 0 1.958302 8.675419 2.423427 42 1 0 0.459698 10.823434 -0.974739 43 1 0 -1.569150 11.481954 0.371102 44 1 0 -0.941528 11.084422 4.839204 45 1 0 -0.251339 10.109630 6.148710 46 1 0 -0.485241 6.498891 3.638140 47 1 0 -2.260591 6.517147 3.635753 48 1 0 -1.365676 7.427286 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916321 0.000000 3 F 8.710047 5.418597 0.000000 4 O 4.634468 4.241111 4.792554 0.000000 5 N 5.441387 3.879131 5.595341 2.844241 0.000000 6 N 5.931169 5.179594 6.185588 3.081481 1.348542 7 N 7.626795 5.319667 5.638876 4.495597 2.190270 8 N 2.553703 5.260923 7.401908 2.757513 4.375120 9 N 9.342813 12.683442 13.135996 9.004236 10.161628 10 C 7.211592 5.837942 6.160073 4.060435 2.081023 11 C 6.590690 4.012574 5.246224 3.808540 1.344527 12 C 4.083934 3.010007 5.825408 2.419677 1.444818 13 C 4.031227 2.882077 4.878856 1.402545 2.495013 14 C 2.845495 3.002823 5.874925 2.437444 3.842880 15 C 3.712538 3.806221 5.595039 2.957285 5.049731 16 C 1.734629 4.225011 7.157544 2.930475 4.262369 17 C 1.713050 6.333846 9.519678 4.973121 5.919729 18 C 2.540641 6.346777 8.770198 4.068426 5.337595 19 C 8.183175 11.567619 12.236937 7.970271 9.162798 20 C 3.979681 7.629914 9.467238 4.744796 6.048242 21 C 4.695256 8.721906 10.824798 6.068997 7.046766 22 C 6.069253 9.946393 11.620110 6.954994 7.955359 23 C 6.759237 10.210652 11.198843 6.757184 7.996316 24 C 6.292593 9.301338 9.893095 5.599196 7.131907 25 C 4.977816 7.982397 8.956497 4.461220 6.108803 26 C 5.260872 2.372480 3.623988 2.357414 3.010346 27 C 6.418400 3.621682 2.346596 2.648064 3.654741 28 C 7.588174 4.075556 1.343042 4.033143 4.670785 29 C 7.835374 3.614983 2.350884 4.945789 5.143119 30 C 6.922468 2.342248 3.607705 4.795982 4.704837 31 C 5.602163 1.352678 4.066154 3.684581 3.675053 32 H 7.998910 6.913059 6.801936 4.783992 3.123127 33 H 6.772049 3.404987 5.057197 4.299358 2.134911 34 H 4.096917 4.775360 5.736799 0.977307 3.240127 35 H 2.843549 2.286111 6.225188 3.355302 4.111190 36 H 2.447725 7.244487 10.599504 6.036874 6.843467 37 H 4.419114 8.734606 11.356705 6.573224 7.301715 38 H 6.765921 10.809678 12.669687 7.977311 8.806487 39 H 7.118198 9.739934 9.729723 5.786009 7.456262 40 H 4.921999 7.361019 7.945008 3.610146 5.606961 41 H 6.555299 4.510771 2.588749 2.249334 3.771473 42 H 8.869073 4.502734 2.595554 5.990141 6.112075 43 H 7.364180 2.554666 4.507664 5.765394 5.434859 44 H 4.146857 2.310699 6.149825 3.359343 2.072133 45 H 3.494270 3.840540 6.765633 2.719264 2.043482 46 H 4.204411 4.648741 5.471391 2.622318 5.176758 47 H 3.462200 4.386521 6.569992 3.940022 5.954567 48 H 4.608823 3.468037 4.877596 3.358116 5.253482 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442216 6.430695 0.000000 9 N 9.176269 11.265645 7.627330 0.000000 10 C 1.320823 1.357194 5.736026 9.952689 0.000000 11 C 2.201442 1.321495 5.663039 11.335733 2.085602 12 C 2.431677 3.599825 3.369519 10.035441 3.470145 13 C 3.293648 4.409071 2.965406 10.001791 4.286419 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734099 6.925358 3.169183 10.357337 6.776770 16 C 4.710888 6.426920 1.304377 8.888130 5.981961 17 C 6.029109 8.036094 2.305424 7.756025 7.344880 18 C 5.241640 7.365627 1.377539 6.858436 6.547545 19 C 8.243693 10.390700 6.482215 1.162477 9.104982 20 C 5.630108 7.867054 2.461140 5.389751 6.853916 21 C 6.547296 8.798929 3.730689 4.829850 7.727671 22 C 7.270441 9.521192 4.875023 3.508333 8.343581 23 C 7.190225 9.401472 5.085708 2.591206 8.170288 24 C 6.363312 8.532810 4.248314 3.508908 7.344875 25 C 5.530670 7.726784 2.867740 4.831015 6.645524 26 C 4.018155 4.363521 4.421575 11.335373 4.647584 27 C 4.390418 4.473131 5.177649 11.501108 4.770089 28 C 5.474468 5.047072 6.526910 12.814287 5.615447 29 C 6.166140 5.501384 7.202035 13.905304 6.288069 30 C 5.907740 5.408275 6.683563 13.778328 6.195104 31 C 4.902522 4.858804 5.358725 12.559632 5.424296 32 H 2.100206 2.150286 6.356854 9.657860 1.081900 33 H 3.230217 2.148920 6.155739 12.279058 3.145710 34 H 3.253568 5.037706 1.905911 8.155895 4.394451 35 H 5.082959 6.123488 3.320574 10.941018 6.138314 36 H 6.899040 8.925789 3.349424 7.712843 8.199113 37 H 6.919488 9.124917 4.072023 5.633690 8.124226 38 H 8.103801 10.335424 5.833618 3.490923 9.145713 39 H 6.619582 8.676597 4.888207 3.492334 7.480531 40 H 5.115185 7.205612 2.520764 5.645364 6.206639 41 H 4.181961 4.544834 4.920304 10.692494 4.576218 42 H 7.113401 6.226733 8.275372 14.906746 7.112693 43 H 6.704622 6.077804 7.445170 14.691803 6.963934 44 H 3.259583 3.955572 4.080076 10.965177 4.116276 45 H 2.520687 4.186073 2.760382 9.208947 3.749314 46 H 5.634802 6.959342 2.985573 9.629316 6.662744 47 H 6.634121 7.914806 3.468627 10.540037 7.738632 48 H 6.076920 6.932237 4.175817 11.318475 6.976688 11 12 13 14 15 11 C 0.000000 12 C 2.521203 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787472 2.541645 1.563888 0.000000 15 C 5.883171 3.914318 2.559899 1.532918 0.000000 16 C 5.445174 2.965567 2.519003 1.503242 2.479217 17 C 7.206965 4.782700 4.811632 3.912248 4.669267 18 C 6.669382 4.379721 4.263889 3.667466 4.342959 19 C 10.374394 8.959081 8.918761 8.913599 9.256471 20 C 7.386091 5.359536 5.276005 4.929746 5.473946 21 C 8.379339 6.405351 6.522845 6.142216 6.763198 22 C 9.258796 7.483814 7.588428 7.339776 7.878749 23 C 9.256622 7.670925 7.620005 7.537297 7.927656 24 C 8.367702 6.824714 6.587843 6.593391 6.867916 25 C 7.390074 5.626423 5.332687 5.231831 5.558187 26 C 3.299726 2.514495 1.523587 2.534748 2.994848 27 C 3.723949 3.582615 2.532693 3.619726 3.661324 28 C 4.385315 4.722786 3.806957 4.766755 4.653925 29 C 4.687411 5.081936 4.350877 5.121837 5.093113 30 C 4.351673 4.392886 3.848362 4.420319 4.634222 31 C 3.660679 3.108410 2.562019 3.123689 3.613644 32 H 3.130592 4.456936 5.211541 6.628214 7.627504 33 H 1.081162 2.855928 3.585440 4.860586 5.904309 34 H 4.396958 2.661717 1.921872 2.470152 3.062155 35 H 4.899230 2.735832 2.167490 1.093492 2.153887 36 H 8.125478 5.740532 5.870918 4.948538 5.668860 37 H 8.625124 6.561825 6.816847 6.309130 7.040329 38 H 10.098489 8.346831 8.551288 8.271046 8.857028 39 H 8.614819 7.279892 6.928055 7.069142 7.210640 40 H 6.836954 5.136326 4.614026 4.607222 4.787273 41 H 4.018405 3.823960 2.724613 3.859935 3.813272 42 H 5.519593 6.129938 5.434742 6.172665 6.057207 43 H 4.997015 5.073694 4.697675 5.095522 5.347396 44 H 2.719038 1.091203 2.188454 2.810197 4.221154 45 H 3.299642 1.091392 2.176352 2.732523 4.175743 46 H 6.068618 4.220157 2.782990 2.168397 1.092503 47 H 6.834473 4.707063 3.511153 2.170152 1.092913 48 H 5.862970 4.236872 2.827204 2.173512 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594643 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025729 2.501356 3.715885 1.402401 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322720 5.203281 4.267242 1.428729 2.798546 24 C 5.541131 4.942208 3.762445 2.451171 2.423810 25 C 4.158054 3.762396 2.485251 3.716594 1.401810 26 C 3.860727 6.240633 5.749226 10.281068 6.755797 27 C 4.868263 7.229988 6.544772 10.512200 7.359935 28 C 6.122605 8.522774 7.897447 11.846471 8.739521 29 C 6.573673 8.983924 8.545633 12.897831 9.538788 30 C 5.869173 8.214638 7.958932 12.719610 9.088175 31 C 4.527889 6.852962 6.606905 11.479988 7.760446 32 H 6.768072 7.946544 7.060687 8.903990 7.156932 33 H 5.721278 7.616422 7.214055 11.287651 8.079042 34 H 2.423397 4.170886 3.155669 7.093390 3.768644 35 H 2.118878 4.261856 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183333 5.881616 4.632053 2.674488 3.407300 40 H 3.779786 4.033574 2.685850 4.591078 2.151786 41 H 4.885028 7.125809 6.264821 9.746579 6.893146 42 H 7.638030 10.050819 9.622205 13.915265 10.609179 43 H 6.515040 8.776683 8.662095 13.614937 9.866111 44 H 3.376792 5.133232 5.001451 9.872538 6.121820 45 H 2.554166 3.920945 3.532030 8.118898 4.475617 46 H 2.763857 4.791732 4.182527 8.565546 5.078167 47 H 2.689339 4.480386 4.393026 9.430200 5.579028 48 H 3.434341 5.703694 5.399234 10.233823 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021976 7.912632 6.702627 27 C 8.693313 9.599907 9.351890 8.128938 7.045041 28 C 10.076074 10.982813 10.710397 9.465618 8.406317 29 C 10.839066 11.845455 11.699279 10.509155 9.368504 30 C 10.323067 11.429477 11.446217 10.350763 9.121000 31 C 8.969715 10.100034 10.178276 9.135243 7.873611 32 H 7.940075 8.388859 8.111212 7.339579 6.831220 33 H 9.098700 10.063264 10.119466 9.214445 8.156642 34 H 5.101082 5.995408 5.840150 4.722242 3.528092 35 H 6.800797 8.069982 8.397429 7.540836 6.166305 36 H 2.928290 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403304 38 H 2.146678 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396764 3.873444 3.393706 2.142601 1.084233 41 H 8.244149 9.036089 8.656824 7.381804 6.399232 42 H 11.916356 12.911694 12.736601 11.525899 10.407247 43 H 11.054650 12.213263 12.312959 11.263355 10.000954 44 H 7.088651 8.245738 8.555096 7.776959 6.541111 45 H 5.419271 6.517956 6.812281 6.091285 4.901651 46 H 6.433251 7.420246 7.299561 6.144507 4.914663 47 H 6.774056 7.930406 8.086450 7.124104 5.812655 48 H 7.825998 8.928268 8.927699 7.816112 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723148 2.395678 1.385000 32 H 5.617036 5.600384 6.418097 7.181235 7.194970 33 H 3.148058 3.671429 4.080031 4.070465 3.593782 34 H 3.193331 3.609400 4.993896 5.875520 5.631649 35 H 2.762252 4.039795 4.996895 5.053587 4.100521 36 H 7.294824 8.306243 9.593929 10.024530 9.210562 37 H 8.335464 9.140017 10.509813 11.159189 10.518734 38 H 10.049608 10.624898 12.010016 12.843280 12.381195 39 H 8.134111 8.165309 9.447591 10.583591 10.567263 40 H 5.881374 6.107175 7.445988 8.457239 8.301754 41 H 2.147049 1.082845 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741632 3.991298 4.929838 4.986128 4.051186 45 H 3.459952 4.486552 5.711444 6.135340 5.431468 46 H 3.321361 3.651456 4.732503 5.438051 5.221065 47 H 4.004032 4.723071 5.635211 5.956311 5.402186 48 H 2.662851 3.187467 3.923797 4.232184 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462227 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431164 5.025815 4.972440 0.000000 35 H 2.829455 7.117589 4.766471 3.474620 0.000000 36 H 7.850870 8.751758 8.539447 5.213486 5.205136 37 H 9.141958 8.403278 9.278401 5.631142 6.814883 38 H 11.035686 9.149123 10.906078 7.020048 8.938926 39 H 9.429250 7.385747 9.487513 5.010189 8.078586 40 H 7.113784 6.459206 7.565750 2.740084 5.624278 41 H 3.368892 5.262499 4.235315 3.170651 4.520359 42 H 3.389604 7.961167 4.837440 6.929712 6.060482 43 H 2.135752 7.984383 4.096576 6.552620 4.572652 44 H 2.806461 5.153993 2.676916 3.641781 2.556994 45 H 4.104411 4.599021 3.786421 2.555017 3.024799 46 H 4.246081 7.405772 6.245022 2.639545 3.062179 47 H 4.424397 8.587173 6.821993 3.871035 2.512285 48 H 3.062548 7.870439 5.725258 3.737057 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456669 0.000000 39 H 6.301638 4.959089 4.305485 0.000000 40 H 4.763456 4.299945 4.958047 2.472605 0.000000 41 H 8.202828 8.801711 10.082847 7.316239 5.416226 42 H 11.087534 12.242318 13.914823 11.558815 9.475824 43 H 9.723437 11.167128 13.133754 11.532071 9.223440 44 H 6.023901 7.103702 9.055088 8.290333 6.096533 45 H 4.826092 5.525896 7.338658 6.660629 4.587102 46 H 5.803137 6.868297 8.444932 6.372328 4.036990 47 H 5.371087 6.958217 8.858577 7.544089 5.157614 48 H 6.700424 8.105741 9.917378 8.081601 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986107 4.529446 0.000000 45 H 4.562588 7.194346 6.082816 1.772395 0.000000 46 H 3.490516 6.393217 6.056345 4.762126 4.403988 47 H 4.891516 6.870277 5.982086 4.903898 4.822652 48 H 3.550621 5.129082 4.542019 4.412052 4.736139 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303371 0.0724283 0.0656461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9595889946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000022 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000242 0.000000604 0.000000229 2 9 0.000000698 0.000000908 0.000000957 3 9 -0.000000192 0.000000485 -0.000000153 4 8 0.000000158 -0.000000231 0.000000019 5 7 0.000000719 0.000000287 0.000000210 6 7 0.000000585 -0.000000400 0.000000310 7 7 0.000001025 -0.000000143 0.000000729 8 7 -0.000000684 -0.000000010 -0.000000394 9 7 -0.000000562 -0.000002044 -0.000001169 10 6 0.000000838 -0.000000955 0.000000292 11 6 0.000000803 -0.000000524 0.000000684 12 6 0.000000148 -0.000000212 0.000000341 13 6 -0.000000155 0.000000742 -0.000000394 14 6 0.000000077 0.000000667 0.000000034 15 6 -0.000000236 0.000000808 -0.000000100 16 6 0.000000748 0.000000341 0.000000377 17 6 0.000000026 0.000000068 0.000000004 18 6 -0.000000078 -0.000000039 -0.000000020 19 6 -0.000000133 -0.000001734 -0.000000758 20 6 -0.000000103 -0.000000539 -0.000000240 21 6 -0.000000149 -0.000000676 -0.000000782 22 6 0.000000226 -0.000001269 -0.000000643 23 6 -0.000000625 -0.000001203 -0.000000806 24 6 -0.000000447 -0.000001174 -0.000000566 25 6 -0.000000736 -0.000000618 -0.000000467 26 6 -0.000000487 0.000000610 0.000000229 27 6 0.000000055 0.000000503 -0.000000257 28 6 -0.000000432 0.000000574 0.000000529 29 6 0.000000064 0.000001087 0.000000250 30 6 0.000000280 0.000001127 0.000000271 31 6 -0.000000116 0.000000683 0.000000838 32 1 0.000000889 -0.000000952 0.000000237 33 1 0.000000790 0.000000232 0.000000635 34 1 -0.000000376 -0.000000374 0.000000373 35 1 -0.000000044 0.000000941 0.000000220 36 1 0.000000035 0.000000128 0.000000051 37 1 0.000000009 -0.000000542 -0.000000222 38 1 -0.000000001 -0.000001265 -0.000000582 39 1 -0.000000657 -0.000001274 -0.000000855 40 1 -0.000000558 -0.000000566 -0.000000640 41 1 -0.000000304 0.000000219 -0.000000289 42 1 -0.000000063 0.000001140 0.000000410 43 1 0.000000239 0.000001396 0.000000728 44 1 0.000000488 0.000000618 0.000000417 45 1 0.000000629 -0.000000024 0.000000366 46 1 -0.000000775 0.000000564 -0.000000324 47 1 -0.000000816 0.000000944 -0.000000097 48 1 -0.000000557 0.000001095 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001266 RMS 0.000000187 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= -4.91D-11 DEPred=-7.92D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 1.04D-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 --- 0.00184 0.00289 0.00332 0.00438 0.00738 Eigenvalues --- 0.00818 0.00957 0.01186 0.01339 0.01632 Eigenvalues --- 0.01804 0.01897 0.02046 0.02073 0.02079 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 --- 0.02494 0.02507 0.03227 0.04560 0.04690 Eigenvalues --- 0.04933 0.05189 0.05462 0.05551 0.05621 Eigenvalues --- 0.05728 0.05916 0.06608 0.06847 0.07271 Eigenvalues --- 0.07403 0.08555 0.08636 0.09734 0.12716 Eigenvalues --- 0.15116 0.15578 0.15723 0.15820 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16041 0.16165 0.16769 0.18072 Eigenvalues --- 0.19109 0.19555 0.20657 0.21991 0.22175 Eigenvalues --- 0.22402 0.22918 0.23301 0.23373 0.23936 Eigenvalues --- 0.24445 0.24570 0.24835 0.24985 0.24995 Eigenvalues --- 0.25096 0.25208 0.25773 0.26011 0.27073 Eigenvalues --- 0.27753 0.29385 0.29790 0.30592 0.31447 Eigenvalues --- 0.33182 0.33615 0.34471 0.34525 0.34579 Eigenvalues --- 0.34656 0.34709 0.34805 0.35325 0.35419 Eigenvalues --- 0.35431 0.35468 0.35486 0.35501 0.35589 Eigenvalues --- 0.35827 0.35957 0.36093 0.36489 0.36589 Eigenvalues --- 0.40290 0.40512 0.41050 0.41839 0.42435 Eigenvalues --- 0.43010 0.44265 0.45500 0.46230 0.46766 Eigenvalues --- 0.46921 0.46953 0.47575 0.47706 0.48007 Eigenvalues --- 0.48080 0.49064 0.50558 0.51855 0.52346 Eigenvalues --- 0.52802 0.54448 0.54619 0.56925 0.59579 Eigenvalues --- 0.63495 0.68168 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.54133783D-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= 1.84317821D-03 Quartic linear search produced a step of -0.26909. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 -0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 -0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 -0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 -0.00000 0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11185 A5 2.25685 0.00000 -0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 -0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 0.00000 0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.951953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976584 6.695380 2 9 0 -1.994760 10.815139 2.800213 3 9 0 2.386991 9.360147 -0.036060 4 8 0 1.081035 8.426390 4.479606 5 7 0 1.111826 11.204072 5.090522 6 7 0 2.122464 10.931579 5.940771 7 7 0 2.691256 12.623073 4.552821 8 7 0 -0.489714 7.380873 6.490455 9 7 0 3.765526 4.212412 11.970414 10 6 0 3.042685 11.807286 5.578963 11 6 0 1.467958 12.209521 4.271989 12 6 0 -0.110350 10.433926 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352898 8.342842 4.379036 15 6 0 -1.366134 7.118939 3.456147 16 6 0 -1.476023 7.894190 5.808473 17 6 0 -2.183969 7.277331 8.050506 18 6 0 -0.864692 7.031791 7.769184 19 6 0 2.980427 4.692475 11.260124 20 6 0 0.122879 6.437197 8.679385 21 6 0 -0.115389 6.360299 10.059255 22 6 0 0.815461 5.786664 10.908696 23 6 0 2.015181 5.282167 10.387295 24 6 0 2.268706 5.360206 9.011607 25 6 0 1.328072 5.933204 8.170887 26 6 0 0.068978 9.646648 2.734863 27 6 0 1.185375 9.289434 1.978295 28 6 0 1.299917 9.719920 0.665792 29 6 0 0.336113 10.505734 0.054415 30 6 0 -0.782373 10.869077 0.796880 31 6 0 -0.895017 10.438607 2.108457 32 1 0 4.000071 11.862231 6.079862 33 1 0 0.813320 12.606025 3.508350 34 1 0 0.898010 7.979855 5.329451 35 1 0 -2.211513 8.977304 4.142471 36 1 0 -2.733968 7.069966 8.957295 37 1 0 -1.029285 6.766967 10.479606 38 1 0 0.623735 5.734143 11.974941 39 1 0 3.197102 4.969589 8.608871 40 1 0 1.518935 5.987324 7.104958 41 1 0 1.958300 8.675422 2.423410 42 1 0 0.459681 10.823449 -0.974741 43 1 0 -1.569163 11.481961 0.371110 44 1 0 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6.333835 9.519683 4.973120 5.919719 18 C 2.540641 6.346767 8.770207 4.068425 5.337583 19 C 8.183174 11.567610 12.236957 7.970272 9.162781 20 C 3.979680 7.629904 9.467250 4.744797 6.048227 21 C 4.695256 8.721888 10.824805 6.068991 7.046738 22 C 6.069253 9.946376 11.620120 6.954990 7.955331 23 C 6.759236 10.210642 11.198861 6.757185 7.996300 24 C 6.292592 9.301336 9.893119 5.599203 7.131904 25 C 4.977815 7.982396 8.956519 4.461228 6.108802 26 C 5.260870 2.372478 3.623988 2.357417 3.010354 27 C 6.418401 3.621682 2.346596 2.648072 3.654750 28 C 7.588172 4.075556 1.343042 4.033151 4.670795 29 C 7.835369 3.614983 2.350884 4.945796 5.143129 30 C 6.922461 2.342249 3.607705 4.795986 4.704845 31 C 5.602156 1.352677 4.066154 3.684582 3.675060 32 H 7.998892 6.913067 6.801982 4.783993 3.123127 33 H 6.772057 3.405002 5.057174 4.299344 2.134911 34 H 4.096914 4.775353 5.736810 0.977307 3.240121 35 H 2.843548 2.286105 6.225185 3.355300 4.111190 36 H 2.447726 7.244475 10.599509 6.036873 6.843457 37 H 4.419114 8.734582 11.356705 6.573213 7.301677 38 H 6.765921 10.809657 12.669694 7.977303 8.806452 39 H 7.118196 9.739937 9.729754 5.786020 7.456268 40 H 4.921995 7.361024 7.945036 3.610162 5.606974 41 H 6.555303 4.510771 2.588748 2.249345 3.771482 42 H 8.869068 4.502735 2.595554 5.990148 6.112085 43 H 7.364170 2.554667 4.507664 5.765397 5.434866 44 H 4.146865 2.310683 6.149816 3.359343 2.072133 45 H 3.494261 3.840523 6.765639 2.719268 2.043481 46 H 4.204411 4.648742 5.471398 2.622320 5.176758 47 H 3.462200 4.386517 6.569992 3.940022 5.954566 48 H 4.608822 3.468039 4.877593 3.358114 5.253482 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442200 6.430681 0.000000 9 N 9.176244 11.265609 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952651 0.000000 11 C 2.201442 1.321495 5.663030 11.335709 2.085602 12 C 2.431676 3.599826 3.369518 10.035439 3.470145 13 C 3.293652 4.409071 2.965407 10.001793 4.286422 14 C 4.606377 5.891159 2.475593 10.044289 5.723927 15 C 5.734099 6.925359 3.169187 10.357344 6.776771 16 C 4.710875 6.426913 1.304377 8.888129 5.981949 17 C 6.029086 8.036080 2.305424 7.756023 7.344858 18 C 5.241616 7.365609 1.377539 6.858436 6.547520 19 C 8.243666 10.390665 6.482214 1.162477 9.104944 20 C 5.630081 7.867029 2.461140 5.389751 6.853885 21 C 6.547252 8.798887 3.730687 4.829850 7.727621 22 C 7.270398 9.521147 4.875022 3.508333 8.343529 23 C 7.190197 9.401439 5.085708 2.591207 8.170251 24 C 6.363302 8.532793 4.248315 3.508909 7.344857 25 C 5.530663 7.726773 2.867742 4.831016 6.645510 26 C 4.018171 4.363533 4.421577 11.335378 4.647601 27 C 4.390442 4.473143 5.177655 11.501121 4.770114 28 C 5.474496 5.047090 6.526915 12.814303 5.615478 29 C 6.166164 5.501408 7.202038 13.905316 6.288100 30 C 5.907757 5.408299 6.683563 13.778332 6.195129 31 C 4.902534 4.858823 5.358723 12.559632 5.424314 32 H 2.100206 2.150286 6.356833 9.657813 1.081900 33 H 3.230217 2.148920 6.155734 12.279039 3.145710 34 H 3.253563 5.037694 1.905909 8.155897 4.394441 35 H 5.082955 6.123493 3.320574 10.941018 6.138314 36 H 6.899015 8.925774 3.349424 7.712841 8.199088 37 H 6.919432 9.124866 4.072019 5.633690 8.124165 38 H 8.103749 10.335370 5.833616 3.490922 9.145651 39 H 6.619586 8.676591 4.888208 3.492334 7.480527 40 H 5.115197 7.205616 2.520766 5.645365 6.206645 41 H 4.181988 4.544840 4.920314 10.692512 4.576241 42 H 7.113427 6.226758 8.275375 14.906759 7.112726 43 H 6.704637 6.077830 7.445168 14.691804 6.963958 44 H 3.259581 3.955573 4.080083 10.965180 4.116275 45 H 2.520683 4.186071 2.760381 9.208949 3.749310 46 H 5.634804 6.959342 2.985577 9.629324 6.662745 47 H 6.634119 7.914807 3.468632 10.540047 7.738631 48 H 6.076923 6.932240 4.175819 11.318482 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563887 0.000000 15 C 5.883171 3.914317 2.559898 1.532918 0.000000 16 C 5.445170 2.965565 2.519003 1.503243 2.479218 17 C 7.206959 4.782698 4.811632 3.912249 4.669269 18 C 6.669371 4.379718 4.263890 3.667466 4.342963 19 C 10.374370 8.959078 8.918762 8.913600 9.256477 20 C 7.386074 5.359533 5.276005 4.929747 5.473951 21 C 8.379310 6.405338 6.522839 6.142215 6.763204 22 C 9.258764 7.483802 7.588424 7.339774 7.878756 23 C 9.256600 7.670922 7.620006 7.537298 7.927662 24 C 8.367692 6.824720 6.587850 6.593394 6.867920 25 C 7.390069 5.626431 5.332695 5.231834 5.558190 26 C 3.299730 2.514494 1.523587 2.534747 2.994847 27 C 3.723948 3.582617 2.532695 3.619726 3.661324 28 C 4.385317 4.722786 3.806958 4.766755 4.653925 29 C 4.687419 5.081934 4.350877 5.121835 5.093113 30 C 4.351685 4.392882 3.848361 4.420316 4.634222 31 C 3.660690 3.108405 2.562016 3.123686 3.613643 32 H 3.130592 4.456936 5.211545 6.628211 7.627506 33 H 1.081162 2.855929 3.585435 4.860588 5.904308 34 H 4.396946 2.661717 1.921872 2.470149 3.062155 35 H 4.899236 2.735830 2.167489 1.093492 2.153886 36 H 8.125472 5.740530 5.870919 4.948538 5.668862 37 H 8.625087 6.561803 6.816836 6.309125 7.040335 38 H 10.098450 8.346814 8.551281 8.271044 8.857036 39 H 8.614817 7.279906 6.928067 7.069146 7.210643 40 H 6.836962 5.136345 4.614041 4.607227 4.787274 41 H 4.018399 3.823966 2.724617 3.859937 3.813273 42 H 5.519601 6.129935 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697673 5.095518 5.347396 44 H 2.719040 1.091203 2.188454 2.810201 4.221156 45 H 3.299642 1.091392 2.176352 2.732518 4.175740 46 H 6.068616 4.220158 2.782992 2.168397 1.092503 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862969 4.236869 2.827201 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942206 3.762444 2.451171 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401810 26 C 3.860726 6.240632 5.749226 10.281072 6.755799 27 C 4.868265 7.229992 6.544778 10.512211 7.359943 28 C 6.122605 8.522776 7.897452 11.846484 8.739529 29 C 6.573673 8.983923 8.545635 12.897840 9.538792 30 C 5.869170 8.214633 7.958930 12.719613 9.088175 31 C 4.527885 6.852956 6.606901 11.479987 7.760444 32 H 6.768057 7.946515 7.060657 8.903942 7.156894 33 H 5.721279 7.616423 7.214050 11.287631 8.079031 34 H 2.423393 4.170885 3.155668 7.093392 3.768644 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825939 2.737570 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673955 3.406734 39 H 6.183333 5.881613 4.632053 2.674488 3.407300 40 H 3.779786 4.033569 2.685849 4.591078 2.151785 41 H 4.885033 7.125817 6.264831 9.746596 6.893160 42 H 7.638029 10.050817 9.622207 13.915277 10.609184 43 H 6.515036 8.776675 8.662090 13.614937 9.866108 44 H 3.376799 5.133239 5.001457 9.872540 6.121824 45 H 2.554160 3.920939 3.532026 8.118899 4.475615 46 H 2.763858 4.791734 4.182532 8.565555 5.078174 47 H 2.689341 4.480390 4.393032 9.430210 5.579035 48 H 3.434342 5.703696 5.399237 10.233829 6.521406 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029994 9.070185 9.021979 7.912641 6.702636 27 C 8.693316 9.599911 9.351900 8.128955 7.045057 28 C 10.076076 10.982818 10.710409 9.465637 8.406335 29 C 10.839064 11.845455 11.699287 10.509170 9.368517 30 C 10.323059 11.429471 11.446218 10.350772 9.121008 31 C 8.969705 10.100025 10.178274 9.135249 7.873616 32 H 7.940015 8.388796 8.111165 7.339556 6.831202 33 H 9.098679 10.063241 10.119449 9.214438 8.156639 34 H 5.101077 5.995404 5.840151 4.722249 3.528100 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928292 4.248914 5.272147 5.287057 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656840 7.381826 6.399253 42 H 11.916354 12.911695 12.736610 11.525916 10.407262 43 H 11.054639 12.213253 12.312957 11.263361 10.000960 44 H 7.088645 8.245733 8.555098 7.776970 6.541124 45 H 5.419257 6.517945 6.812281 6.091296 4.901663 46 H 6.433259 7.420255 7.299569 6.144513 4.914668 47 H 6.774068 7.930418 8.086459 7.124109 5.812659 48 H 7.826003 8.928274 8.927704 7.816116 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380245 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418137 7.181273 7.195000 33 H 3.148053 3.671411 4.080014 4.070456 3.593785 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762249 4.039793 4.996891 5.053582 4.100515 36 H 7.294824 8.306246 9.593931 10.024528 9.210556 37 H 8.335453 9.140013 10.509808 11.159179 10.518719 38 H 10.049601 10.624898 12.010017 12.843276 12.381185 39 H 8.134125 8.165331 9.447616 10.583613 10.567278 40 H 5.881390 6.107198 7.446012 8.457260 8.301769 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991292 4.929828 4.986114 4.051171 45 H 3.459951 4.486557 5.711447 6.135337 5.431460 46 H 3.321363 3.651460 4.732509 5.438057 5.221070 47 H 4.004030 4.723069 5.635209 5.956308 5.402183 48 H 2.662847 3.187462 3.923793 4.232182 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094481 4.161885 0.000000 34 H 4.431164 5.025807 4.972427 0.000000 35 H 2.829449 7.117588 4.766481 3.474617 0.000000 36 H 7.850864 8.751726 8.539450 5.213484 5.205135 37 H 9.141942 8.403207 9.278373 5.631132 6.814876 38 H 11.035674 9.149047 10.906048 7.020042 8.938921 39 H 9.429261 7.385740 9.487511 5.010201 8.078590 40 H 7.113797 6.459210 7.565757 2.740101 5.624282 41 H 3.368892 5.262530 4.235294 3.170664 4.520359 42 H 3.389605 7.961209 4.837431 6.929719 6.060477 43 H 2.135752 7.984411 4.096586 6.552621 4.572645 44 H 2.806448 5.153991 2.676920 3.641782 2.556997 45 H 4.104403 4.599017 3.786423 2.555020 3.024791 46 H 4.246083 7.405775 6.245017 2.639547 3.062179 47 H 4.424393 8.587172 6.821994 3.871036 2.512283 48 H 3.062546 7.870446 5.725255 3.737056 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707948 2.456670 0.000000 39 H 6.301632 4.959089 4.305484 0.000000 40 H 4.763449 4.299944 4.958046 2.472606 0.000000 41 H 8.202837 8.801713 10.082854 7.316266 5.416254 42 H 11.087532 12.242309 13.914820 11.558839 9.475846 43 H 9.723428 11.167109 13.133740 11.532084 9.223454 44 H 6.023909 7.103688 9.055078 8.290349 6.096553 45 H 4.826086 5.525872 7.338642 6.660647 4.587124 46 H 5.803139 6.868306 8.444942 6.372332 4.036990 47 H 5.371091 6.958231 8.858592 7.544091 5.157612 48 H 6.700426 8.105745 9.917384 8.081605 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562599 7.194343 6.082805 1.772396 0.000000 46 H 3.490521 6.393223 6.056349 4.762130 4.403988 47 H 4.891517 6.870275 5.982082 4.903901 4.822647 48 H 3.550616 5.129081 4.542020 4.412050 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597749125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000084 0.000000573 0.000000248 2 9 0.000000334 0.000000999 0.000000665 3 9 -0.000000318 0.000000481 -0.000000072 4 8 0.000000169 0.000000161 -0.000000486 5 7 0.000000681 -0.000000181 0.000000212 6 7 0.000000596 -0.000000409 0.000000325 7 7 0.000000997 -0.000000398 0.000000572 8 7 -0.000000302 0.000000057 -0.000000294 9 7 -0.000000572 -0.000001975 -0.000001245 10 6 0.000000889 -0.000000714 0.000000286 11 6 0.000000771 -0.000000114 0.000000772 12 6 0.000000348 0.000000108 0.000000284 13 6 -0.000000073 0.000000556 0.000000072 14 6 -0.000000163 0.000000459 0.000000039 15 6 -0.000000442 0.000000808 -0.000000029 16 6 -0.000000045 0.000000431 0.000000162 17 6 -0.000000027 0.000000292 -0.000000068 18 6 -0.000000102 -0.000000218 -0.000000052 19 6 -0.000000067 -0.000001894 -0.000000595 20 6 -0.000000142 -0.000000555 -0.000000349 21 6 -0.000000126 -0.000000689 -0.000000527 22 6 -0.000000170 -0.000001117 -0.000000569 23 6 -0.000000490 -0.000001241 -0.000000857 24 6 -0.000000476 -0.000001078 -0.000000859 25 6 -0.000000478 -0.000000688 -0.000000529 26 6 -0.000000021 0.000000507 0.000000349 27 6 -0.000000105 0.000000421 0.000000033 28 6 -0.000000209 0.000000639 0.000000250 29 6 0.000000009 0.000000990 0.000000334 30 6 0.000000169 0.000001121 0.000000496 31 6 0.000000071 0.000000967 0.000000546 32 1 0.000000903 -0.000001013 0.000000222 33 1 0.000000829 0.000000206 0.000000662 34 1 -0.000000245 -0.000000364 0.000000271 35 1 -0.000000094 0.000000877 0.000000332 36 1 -0.000000008 0.000000109 0.000000032 37 1 0.000000031 -0.000000585 -0.000000184 38 1 -0.000000049 -0.000001288 -0.000000515 39 1 -0.000000565 -0.000001287 -0.000000895 40 1 -0.000000477 -0.000000583 -0.000000586 41 1 -0.000000247 0.000000136 -0.000000126 42 1 -0.000000043 0.000001123 0.000000421 43 1 0.000000240 0.000001388 0.000000731 44 1 0.000000503 0.000000453 0.000000605 45 1 0.000000569 -0.000000008 0.000000347 46 1 -0.000000702 0.000000550 -0.000000304 47 1 -0.000000715 0.000000967 -0.000000124 48 1 -0.000000553 0.000001025 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000060 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= -4.23D-11 DEPred=-1.95D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 5.28D-05 DXMaxT set to 1.06D-01 ITU= 0 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 --- 0.00176 0.00299 0.00327 0.00419 0.00724 Eigenvalues --- 0.00852 0.00956 0.01212 0.01348 0.01630 Eigenvalues --- 0.01804 0.01896 0.02046 0.02073 0.02079 Eigenvalues --- 0.02139 0.02147 0.02180 0.02183 0.02187 Eigenvalues --- 0.02193 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02297 0.02428 Eigenvalues --- 0.02493 0.02504 0.03246 0.04553 0.04697 Eigenvalues --- 0.04931 0.05148 0.05459 0.05548 0.05615 Eigenvalues --- 0.05814 0.05916 0.06618 0.06853 0.07269 Eigenvalues --- 0.07387 0.08531 0.08569 0.09700 0.12680 Eigenvalues --- 0.14937 0.15542 0.15721 0.15864 0.15953 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16014 0.16043 0.16146 0.16757 0.18208 Eigenvalues --- 0.18996 0.19575 0.20728 0.21995 0.22157 Eigenvalues --- 0.22432 0.22913 0.23265 0.23369 0.23947 Eigenvalues --- 0.24438 0.24583 0.24831 0.24992 0.24999 Eigenvalues --- 0.25092 0.25190 0.25790 0.25997 0.27155 Eigenvalues --- 0.27778 0.29388 0.29790 0.30656 0.31524 Eigenvalues --- 0.32978 0.33606 0.34465 0.34526 0.34572 Eigenvalues --- 0.34659 0.34712 0.34806 0.35309 0.35403 Eigenvalues --- 0.35419 0.35467 0.35480 0.35498 0.35528 Eigenvalues --- 0.35813 0.35879 0.35971 0.36500 0.36614 Eigenvalues --- 0.40310 0.40443 0.41059 0.41816 0.42432 Eigenvalues --- 0.43027 0.44248 0.45506 0.46066 0.46744 Eigenvalues --- 0.46859 0.46959 0.47547 0.47692 0.47997 Eigenvalues --- 0.48083 0.48929 0.49820 0.51855 0.52398 Eigenvalues --- 0.52881 0.54396 0.54662 0.56965 0.59545 Eigenvalues --- 0.63270 0.68211 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.93824294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76330962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 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3.13966 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11740 -0.00000 0.00000 -0.00000 -0.00000 -3.11740 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 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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 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.662692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976606 6.695389 2 9 0 -1.994759 10.815137 2.800213 3 9 0 2.386991 9.360140 -0.036059 4 8 0 1.081038 8.426393 4.479609 5 7 0 1.111828 11.204079 5.090513 6 7 0 2.122470 10.931592 5.940758 7 7 0 2.691251 12.623084 4.552802 8 7 0 -0.489714 7.380874 6.490458 9 7 0 3.765518 4.212389 11.970411 10 6 0 3.042686 11.807301 5.578944 11 6 0 1.467953 12.209527 4.271976 12 6 0 -0.110346 10.433930 5.116190 13 6 0 -0.055254 9.193683 4.184246 14 6 0 -1.352896 8.342844 4.379040 15 6 0 -1.366130 7.118938 3.456156 16 6 0 -1.476021 7.894198 5.808478 17 6 0 -2.183966 7.277350 8.050515 18 6 0 -0.864691 7.031797 7.769189 19 6 0 2.980421 4.692458 11.260122 20 6 0 0.122877 6.437197 8.679388 21 6 0 -0.115402 6.360271 10.059255 22 6 0 0.815446 5.786630 10.908694 23 6 0 2.015176 5.282155 10.387294 24 6 0 2.268713 5.360222 9.011610 25 6 0 1.328080 5.933225 8.170892 26 6 0 0.068979 9.646647 2.734865 27 6 0 1.185376 9.289432 1.978297 28 6 0 1.299918 9.719914 0.665793 29 6 0 0.336112 10.505726 0.054415 30 6 0 -0.782374 10.869071 0.796879 31 6 0 -0.895016 10.438604 2.108458 32 1 0 4.000075 11.862250 6.079838 33 1 0 0.813310 12.606026 3.508338 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977304 4.142472 36 1 0 -2.733963 7.069993 8.957306 37 1 0 -1.029307 6.766919 10.479605 38 1 0 0.623710 5.734087 11.974936 39 1 0 3.197116 4.969622 8.608875 40 1 0 1.518952 5.987365 7.104965 41 1 0 1.958302 8.675421 2.423413 42 1 0 0.459680 10.823439 -0.974742 43 1 0 -1.569164 11.481953 0.371108 44 1 0 -0.941526 11.084422 4.839196 45 1 0 -0.251339 10.109630 6.148704 46 1 0 -0.485235 6.498885 3.638143 47 1 0 -2.260585 6.517145 3.635750 48 1 0 -1.365663 7.427281 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441375 3.879128 5.595346 2.844239 0.000000 6 N 5.931151 5.179591 6.185611 3.081487 1.348542 7 N 7.626783 5.319674 5.638885 4.495594 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375121 9 N 9.342813 12.683437 13.136019 9.004241 10.161633 10 C 7.211576 5.837944 6.160097 4.060437 2.081023 11 C 6.590682 4.012579 5.246219 3.808532 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882072 4.878857 1.402545 2.495014 14 C 2.845494 3.002817 5.874924 2.437442 3.842879 15 C 3.712543 3.806221 5.595039 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262364 17 C 1.713050 6.333830 9.519681 4.973119 5.919719 18 C 2.540641 6.346766 8.770206 4.068427 5.337590 19 C 8.183175 11.567613 12.236957 7.970275 9.162802 20 C 3.979681 7.629904 9.467250 4.744799 6.048241 21 C 4.695255 8.721898 10.824812 6.069001 7.046770 22 C 6.069253 9.946386 11.620127 6.954999 7.955365 23 C 6.759237 10.210645 11.198861 6.757188 7.996319 24 C 6.292593 9.301330 9.893111 5.599197 7.131904 25 C 4.977816 7.982388 8.956511 4.461220 6.108798 26 C 5.260866 2.372478 3.623988 2.357417 3.010350 27 C 6.418398 3.621682 2.346596 2.648072 3.654746 28 C 7.588169 4.075556 1.343042 4.033150 4.670789 29 C 7.835366 3.614983 2.350884 4.945795 5.143123 30 C 6.922456 2.342249 3.607705 4.795985 4.704840 31 C 5.602151 1.352677 4.066154 3.684582 3.675055 32 H 7.998892 6.913062 6.801970 4.783997 3.123128 33 H 6.772044 3.404993 5.057174 4.299347 2.134911 34 H 4.096913 4.775353 5.736808 0.977307 3.240128 35 H 2.843547 2.286103 6.225183 3.355301 4.111191 36 H 2.447725 7.244468 10.599508 6.036872 6.843454 37 H 4.419113 8.734599 11.356719 6.573230 7.301723 38 H 6.765920 10.809671 12.669705 7.977317 8.806495 39 H 7.118198 9.739926 9.729740 5.786008 7.456256 40 H 4.921998 7.361008 7.945019 3.610141 5.606949 41 H 6.555302 4.510771 2.588748 2.249344 3.771480 42 H 8.869064 4.502735 2.595554 5.990147 6.112079 43 H 7.364165 2.554668 4.507664 5.765397 5.434861 44 H 4.146848 2.310686 6.149820 3.359343 2.072134 45 H 3.494257 3.840527 6.765635 2.719264 2.043480 46 H 4.204415 4.648743 5.471400 2.622319 5.176759 47 H 3.462210 4.386515 6.569990 3.940022 5.954566 48 H 4.608828 3.468040 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176273 11.265645 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952689 0.000000 11 C 2.201441 1.321495 5.663039 11.335735 2.085602 12 C 2.431677 3.599826 3.369523 10.035449 3.470145 13 C 3.293653 4.409072 2.965409 10.001797 4.286423 14 C 4.606381 5.891160 2.475592 10.044288 5.723930 15 C 5.734100 6.925358 3.169181 10.357334 6.776772 16 C 4.710881 6.426915 1.304377 8.888130 5.981954 17 C 6.029092 8.036081 2.305424 7.756025 7.344863 18 C 5.241630 7.365620 1.377539 6.858437 6.547534 19 C 8.243695 10.390698 6.482215 1.162477 9.104980 20 C 5.630102 7.867049 2.461140 5.389752 6.853908 21 C 6.547294 8.798929 3.730690 4.829850 7.727668 22 C 7.270442 9.521192 4.875024 3.508333 8.343579 23 C 7.190224 9.401468 5.085708 2.591207 8.170284 24 C 6.363307 8.532800 4.248312 3.508910 7.344866 25 C 5.530662 7.726773 2.867738 4.831017 6.645513 26 C 4.018167 4.363529 4.421577 11.335381 4.647596 27 C 4.390437 4.473139 5.177655 11.501122 4.770108 28 C 5.474488 5.047083 6.526915 12.814304 5.615468 29 C 6.166156 5.501397 7.202038 13.905318 6.288089 30 C 5.907751 5.408289 6.683562 13.778335 6.195119 31 C 4.902529 4.858815 5.358723 12.559635 5.424307 32 H 2.100207 2.150286 6.356850 9.657858 1.081900 33 H 3.230216 2.148920 6.155739 12.279061 3.145710 34 H 3.253573 5.037704 1.905910 8.155900 4.394453 35 H 5.082959 6.123492 3.320574 10.941020 6.138316 36 H 6.899018 8.925773 3.349424 7.712843 8.199091 37 H 6.919489 9.124922 4.072025 5.633690 8.124226 38 H 8.103804 10.335428 5.833620 3.490922 9.145714 39 H 6.619576 8.676584 4.888204 3.492335 7.480520 40 H 5.115172 7.205594 2.520759 5.645366 6.206622 41 H 4.181983 4.544839 4.920314 10.692513 4.576237 42 H 7.113418 6.226747 8.275374 14.906761 7.112715 43 H 6.704630 6.077819 7.445167 14.691808 6.963948 44 H 3.259581 3.955574 4.080082 10.965186 4.116276 45 H 2.520681 4.186071 2.760385 9.208955 3.749309 46 H 5.634807 6.959344 2.985569 9.629311 6.662748 47 H 6.634122 7.914806 3.468627 10.540037 7.738633 48 H 6.076920 6.932236 4.175814 11.318471 6.976689 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445170 2.965564 2.519002 1.503242 2.479218 17 C 7.206957 4.782694 4.811630 3.912248 4.669270 18 C 6.669378 4.379720 4.263890 3.667466 4.342959 19 C 10.374395 8.959088 8.918766 8.913599 9.256468 20 C 7.386088 5.359538 5.276007 4.929746 5.473945 21 C 8.379344 6.405358 6.522850 6.142217 6.763196 22 C 9.258800 7.483822 7.588434 7.339776 7.878746 23 C 9.256621 7.670930 7.620009 7.537297 7.927653 24 C 8.367695 6.824715 6.587844 6.593390 6.867913 25 C 7.390066 5.626422 5.332687 5.231829 5.558185 26 C 3.299726 2.514494 1.523586 2.534746 2.994847 27 C 3.723945 3.582616 2.532694 3.619725 3.661323 28 C 4.385313 4.722785 3.806957 4.766754 4.653924 29 C 4.687412 5.081933 4.350877 5.121834 5.093113 30 C 4.351677 4.392882 3.848360 4.420315 4.634222 31 C 3.660684 3.108405 2.562016 3.123684 3.613643 32 H 3.130592 4.456937 5.211546 6.628214 7.627508 33 H 1.081162 2.855929 3.585434 4.860585 5.904305 34 H 4.396954 2.661719 1.921872 2.470148 3.062149 35 H 4.899234 2.735832 2.167489 1.093492 2.153886 36 H 8.125468 5.740524 5.870915 4.948537 5.668864 37 H 8.625134 6.561835 6.816855 6.309132 7.040327 38 H 10.098498 8.346842 8.551296 8.271048 8.857025 39 H 8.614808 7.279891 6.928055 7.069140 7.210637 40 H 6.836938 5.136320 4.614023 4.607218 4.787271 41 H 4.018400 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129935 5.434742 6.172662 6.057207 43 H 4.997021 5.073687 4.697672 5.095517 5.347396 44 H 2.719041 1.091203 2.188454 2.810199 4.221155 45 H 3.299642 1.091392 2.176352 2.732521 4.175741 46 H 6.068617 4.220158 2.782992 2.168398 1.092503 47 H 6.834471 4.707062 3.511152 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975354 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485251 3.716595 1.401809 26 C 3.860725 6.240630 5.749226 10.281074 6.755800 27 C 4.868264 7.229990 6.544778 10.512213 7.359943 28 C 6.122604 8.522774 7.897452 11.846486 8.739529 29 C 6.573671 8.983920 8.545634 12.897842 9.538792 30 C 5.869168 8.214630 7.958929 12.719616 9.088175 31 C 4.527883 6.852953 6.606901 11.479990 7.760444 32 H 6.768065 7.946523 7.060675 8.903985 7.156921 33 H 5.721277 7.616418 7.214053 11.287652 8.079041 34 H 2.423393 4.170884 3.155669 7.093395 3.768646 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066141 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779782 4.033574 2.685849 4.591079 2.151785 41 H 4.885033 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050814 9.622206 13.915278 10.609184 43 H 6.515033 8.776671 8.662089 13.614940 9.866108 44 H 3.376792 5.133227 5.001453 9.872546 6.121824 45 H 2.554161 3.920936 3.532029 8.118905 4.475619 46 H 2.763857 4.791734 4.182526 8.565542 5.078164 47 H 2.689342 4.480394 4.393029 9.430200 5.579029 48 H 3.434341 5.703697 5.399233 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030003 9.070194 9.021981 7.912635 6.702628 27 C 8.693324 9.599919 9.351901 8.128948 7.045049 28 C 10.076084 10.982825 10.710410 9.465630 8.406326 29 C 10.839072 11.845463 11.699288 10.509163 9.368509 30 C 10.323068 11.429480 11.446220 10.350765 9.121000 31 C 8.969714 10.100035 10.178277 9.135243 7.873608 32 H 7.940068 8.388854 8.111205 7.339569 6.831208 33 H 9.098707 10.063271 10.119466 9.214438 8.156634 34 H 5.101087 5.995413 5.840154 4.722243 3.528091 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928286 4.248910 5.272149 5.287062 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244165 9.036107 8.656841 7.381818 6.399245 42 H 11.916362 12.911702 12.736611 11.525908 10.407254 43 H 11.054648 12.213263 12.312960 11.263355 10.000952 44 H 7.088660 8.245747 8.555102 7.776962 6.541112 45 H 5.419278 6.517964 6.812286 6.091286 4.901649 46 H 6.433246 7.420241 7.299556 6.144503 4.914661 47 H 6.774056 7.930405 8.086450 7.124105 5.812658 48 H 7.825995 8.928265 8.927695 7.816107 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617051 5.600407 6.418126 7.181261 7.194990 33 H 3.148050 3.671411 4.080012 4.070451 3.593777 34 H 3.193333 3.609406 4.993902 5.875524 5.631650 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294820 8.306244 9.593929 10.024525 9.210551 37 H 8.335470 9.140028 10.509822 11.159195 10.518735 38 H 10.049615 10.624911 12.010029 12.843289 12.381199 39 H 8.134113 8.165318 9.447602 10.583599 10.567266 40 H 5.881372 6.107179 7.445995 8.457243 8.301753 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991296 4.929832 4.986119 4.051177 45 H 3.459951 4.486554 5.711444 6.135337 5.431462 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462241 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025819 4.972433 0.000000 35 H 2.829447 7.117591 4.766476 3.474617 0.000000 36 H 7.850859 8.751733 8.539442 5.213483 5.205134 37 H 9.141959 8.403274 9.278414 5.631148 6.814885 38 H 11.035688 9.149120 10.906089 7.020054 8.938928 39 H 9.429249 7.385735 9.487501 5.010189 8.078584 40 H 7.113780 6.459189 7.565734 2.740078 5.624274 41 H 3.368893 5.262525 4.235296 3.170662 4.520359 42 H 3.389605 7.961196 4.837425 6.929717 6.060475 43 H 2.135752 7.984401 4.096576 6.552620 4.572643 44 H 2.806453 5.153992 2.676922 3.641783 2.556997 45 H 4.104405 4.599015 3.786424 2.555018 3.024798 46 H 4.246086 7.405778 6.245017 2.639540 3.062179 47 H 4.424392 8.587175 6.821990 3.871032 2.512282 48 H 3.062546 7.870442 5.725249 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202836 8.801728 10.082866 7.316252 5.416235 42 H 11.087529 12.242324 13.914833 11.558825 9.475829 43 H 9.723423 11.167126 13.133754 11.532072 9.223437 44 H 6.023894 7.103713 9.055100 8.290332 6.096528 45 H 4.826081 5.525907 7.338669 6.660628 4.587094 46 H 5.803140 6.868293 8.444927 6.372325 4.036988 47 H 5.371097 6.958217 8.858576 7.544091 5.157618 48 H 6.700428 8.105739 9.917375 8.081596 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986098 4.529434 0.000000 45 H 4.562595 7.194342 6.082808 1.772396 0.000000 46 H 3.490522 6.393226 6.056351 4.762130 4.403987 47 H 4.891516 6.870273 5.982079 4.903899 4.822651 48 H 3.550611 5.129079 4.542021 4.412051 4.736135 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597771677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000032 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000587 0.000000241 2 9 0.000000328 0.000001050 0.000000648 3 9 -0.000000319 0.000000506 -0.000000061 4 8 -0.000000020 -0.000000050 -0.000000133 5 7 0.000000708 -0.000000094 0.000000327 6 7 0.000000643 -0.000000490 0.000000327 7 7 0.000000936 -0.000000396 0.000000479 8 7 -0.000000247 0.000000048 -0.000000127 9 7 -0.000000457 -0.000002033 -0.000001124 10 6 0.000000778 -0.000000784 0.000000372 11 6 0.000000727 -0.000000098 0.000000610 12 6 0.000000469 0.000000105 0.000000396 13 6 0.000000020 0.000000494 0.000000119 14 6 -0.000000126 0.000000581 0.000000126 15 6 -0.000000545 0.000000771 -0.000000074 16 6 -0.000000116 0.000000364 0.000000028 17 6 -0.000000054 0.000000180 -0.000000024 18 6 -0.000000147 -0.000000166 -0.000000093 19 6 -0.000000445 -0.000001681 -0.000000992 20 6 -0.000000207 -0.000000523 -0.000000356 21 6 -0.000000106 -0.000000733 -0.000000363 22 6 -0.000000043 -0.000001135 -0.000000563 23 6 -0.000000359 -0.000001305 -0.000000737 24 6 -0.000000492 -0.000001140 -0.000000728 25 6 -0.000000348 -0.000000758 -0.000000545 26 6 0.000000003 0.000000551 0.000000210 27 6 -0.000000121 0.000000415 0.000000036 28 6 -0.000000193 0.000000619 0.000000148 29 6 -0.000000005 0.000000988 0.000000334 30 6 0.000000143 0.000001131 0.000000514 31 6 0.000000128 0.000000931 0.000000487 32 1 0.000000898 -0.000001007 0.000000265 33 1 0.000000840 0.000000250 0.000000666 34 1 -0.000000206 -0.000000136 -0.000000034 35 1 -0.000000008 0.000000894 0.000000319 36 1 -0.000000006 0.000000115 0.000000041 37 1 0.000000055 -0.000000555 -0.000000183 38 1 -0.000000057 -0.000001244 -0.000000541 39 1 -0.000000591 -0.000001296 -0.000000914 40 1 -0.000000484 -0.000000618 -0.000000576 41 1 -0.000000273 0.000000163 -0.000000129 42 1 -0.000000045 0.000001140 0.000000412 43 1 0.000000236 0.000001409 0.000000719 44 1 0.000000599 0.000000450 0.000000578 45 1 0.000000463 -0.000000002 0.000000349 46 1 -0.000000683 0.000000545 -0.000000296 47 1 -0.000000681 0.000000977 -0.000000122 48 1 -0.000000563 0.000000981 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 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 0.000000147 RMS 0.000000033 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= -9.09D-12 DEPred=-6.66D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.94D-05 DXMaxT set to 1.06D-01 ITU= 0 0 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 0.00295 0.00326 0.00413 0.00724 Eigenvalues --- 0.00833 0.00958 0.01197 0.01337 0.01630 Eigenvalues --- 0.01804 0.01898 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02187 Eigenvalues --- 0.02193 0.02210 0.02218 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02298 0.02430 Eigenvalues --- 0.02494 0.02507 0.03252 0.04576 0.04696 Eigenvalues --- 0.04946 0.05135 0.05445 0.05549 0.05613 Eigenvalues --- 0.05791 0.05913 0.06623 0.06858 0.07260 Eigenvalues --- 0.07393 0.08561 0.08568 0.09717 0.12687 Eigenvalues --- 0.14943 0.15553 0.15728 0.15878 0.15952 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16012 0.16044 0.16137 0.16770 0.18243 Eigenvalues --- 0.18999 0.19615 0.20745 0.22006 0.22204 Eigenvalues --- 0.22487 0.22913 0.23274 0.23373 0.23943 Eigenvalues --- 0.24446 0.24593 0.24836 0.24988 0.25002 Eigenvalues --- 0.25099 0.25208 0.25789 0.25971 0.27158 Eigenvalues --- 0.27769 0.29391 0.29786 0.30626 0.31520 Eigenvalues --- 0.32966 0.33598 0.34459 0.34520 0.34567 Eigenvalues --- 0.34661 0.34718 0.34806 0.35309 0.35394 Eigenvalues --- 0.35419 0.35470 0.35476 0.35496 0.35518 Eigenvalues --- 0.35803 0.35867 0.35969 0.36480 0.36640 Eigenvalues --- 0.40321 0.40405 0.41037 0.41824 0.42433 Eigenvalues --- 0.43020 0.44300 0.45507 0.46087 0.46728 Eigenvalues --- 0.46868 0.46964 0.47524 0.47671 0.48000 Eigenvalues --- 0.48086 0.48855 0.49616 0.51843 0.52407 Eigenvalues --- 0.52957 0.54319 0.54719 0.56948 0.59572 Eigenvalues --- 0.63233 0.68225 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.03728443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78291831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56080 -0.00000 0.00000 -0.00000 -0.00000 -1.56081 D15 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 D16 0.53668 -0.00000 0.00000 -0.00000 -0.00000 0.53668 D17 1.54077 -0.00000 0.00000 -0.00000 -0.00000 1.54077 D18 -0.60480 -0.00000 0.00000 0.00000 0.00000 -0.60480 D19 -2.64493 0.00000 0.00000 0.00000 0.00000 -2.64493 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92749 0.00000 0.00000 -0.00000 -0.00000 0.92749 D31 3.04365 -0.00000 0.00000 -0.00000 -0.00000 3.04365 D32 -1.12595 -0.00000 0.00000 -0.00000 -0.00000 -1.12596 D33 3.05583 0.00000 0.00000 -0.00000 -0.00000 3.05583 D34 -1.11119 -0.00000 0.00000 -0.00000 -0.00000 -1.11120 D35 1.00239 -0.00000 0.00000 -0.00000 -0.00000 1.00238 D36 -1.13902 0.00000 0.00000 -0.00000 -0.00000 -1.13903 D37 0.97714 -0.00000 0.00000 -0.00000 -0.00000 0.97713 D38 3.09072 -0.00000 0.00000 -0.00000 -0.00000 3.09072 D39 -1.05427 -0.00000 0.00000 -0.00000 -0.00000 -1.05427 D40 1.07404 -0.00000 0.00000 -0.00000 -0.00000 1.07404 D41 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13841 D42 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D43 -1.03632 0.00000 0.00000 -0.00000 -0.00000 -1.03632 D44 1.02806 -0.00000 0.00000 -0.00000 -0.00000 1.02805 D45 1.01238 0.00000 0.00000 -0.00000 -0.00000 1.01238 D46 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D47 -1.07813 0.00000 0.00000 -0.00000 -0.00000 -1.07813 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 -0.00000 0.00000 0.00000 0.00000 -3.13820 D50 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 0.00000 0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13039 0.00000 0.00000 0.00000 0.00000 -1.13039 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 0.00000 0.00000 2.36323 D64 -0.80571 -0.00000 0.00000 0.00000 0.00000 -0.80571 D65 -1.77097 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.915444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976595 6.695383 2 9 0 -1.994761 10.815134 2.800211 3 9 0 2.386996 9.360151 -0.036057 4 8 0 1.081037 8.426391 4.479607 5 7 0 1.111823 11.204075 5.090520 6 7 0 2.122462 10.931587 5.940770 7 7 0 2.691248 12.623081 4.552819 8 7 0 -0.489714 7.380870 6.490454 9 7 0 3.765522 4.212400 11.970411 10 6 0 3.042679 11.807297 5.578962 11 6 0 1.467952 12.209524 4.271987 12 6 0 -0.110351 10.433925 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352896 8.342840 4.379035 15 6 0 -1.366130 7.118936 3.456148 16 6 0 -1.476021 7.894190 5.808473 17 6 0 -2.183966 7.277342 8.050510 18 6 0 -0.864690 7.031793 7.769185 19 6 0 2.980424 4.692466 11.260122 20 6 0 0.122879 6.437197 8.679385 21 6 0 -0.115385 6.360305 10.059256 22 6 0 0.815464 5.786668 10.908696 23 6 0 2.015179 5.282161 10.387293 24 6 0 2.268700 5.360193 9.011604 25 6 0 1.328068 5.933194 8.170885 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185377 9.289436 1.978297 28 6 0 1.299920 9.719922 0.665794 29 6 0 0.336115 10.505734 0.054416 30 6 0 -0.782373 10.869075 0.796880 31 6 0 -0.895016 10.438605 2.108457 32 1 0 4.000065 11.862246 6.079861 33 1 0 0.813313 12.606024 3.508346 34 1 0 0.898011 7.979854 5.329452 35 1 0 -2.211512 8.977300 4.142468 36 1 0 -2.733962 7.069983 8.957301 37 1 0 -1.029277 6.766980 10.479608 38 1 0 0.623741 5.734152 11.974942 39 1 0 3.197092 4.969569 8.608866 40 1 0 1.518927 5.987309 7.104955 41 1 0 1.958304 8.675425 2.423412 42 1 0 0.459684 10.823450 -0.974740 43 1 0 -1.569163 11.481958 0.371109 44 1 0 -0.941529 11.084418 4.839194 45 1 0 -0.251348 10.109624 6.148704 46 1 0 -0.485234 6.498883 3.638136 47 1 0 -2.260585 6.517141 3.635741 48 1 0 -1.365663 7.427280 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441373 3.879131 5.595347 2.844238 0.000000 6 N 5.931146 5.179594 6.185617 3.081488 1.348542 7 N 7.626781 5.319679 5.638889 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375115 9 N 9.342812 12.683435 13.136018 9.004239 10.161621 10 C 7.211571 5.837949 6.160104 4.060437 2.081023 11 C 6.590681 4.012583 5.246218 3.808531 1.344526 12 C 4.083924 3.009997 5.825408 2.419677 1.444818 13 C 4.031223 2.882072 4.878857 1.402546 2.495014 14 C 2.845494 3.002817 5.874926 2.437442 3.842879 15 C 3.712543 3.806220 5.595042 2.957284 5.049731 16 C 1.734629 4.225001 7.157546 2.930472 4.262362 17 C 1.713050 6.333830 9.519682 4.973118 5.919712 18 C 2.540641 6.346765 8.770206 4.068424 5.337582 19 C 8.183174 11.567611 12.236957 7.970273 9.162789 20 C 3.979680 7.629903 9.467250 4.744796 6.048230 21 C 4.695256 8.721885 10.824802 6.068988 7.046736 22 C 6.069253 9.946374 11.620117 6.954988 7.955332 23 C 6.759236 10.210642 11.198861 6.757185 7.996307 24 C 6.292592 9.301337 9.893121 5.599206 7.131915 25 C 4.977815 7.982397 8.956521 4.461231 6.108813 26 C 5.260867 2.372478 3.623988 2.357417 3.010352 27 C 6.418399 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922457 2.342249 3.607704 4.795986 4.704843 31 C 5.602152 1.352677 4.066154 3.684582 3.675058 32 H 7.998886 6.913066 6.801980 4.783999 3.123128 33 H 6.772046 3.404999 5.057169 4.299344 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240124 35 H 2.843547 2.286104 6.225185 3.355301 4.111191 36 H 2.447726 7.244469 10.599508 6.036870 6.843448 37 H 4.419114 8.734577 11.356701 6.573209 7.301670 38 H 6.765922 10.809654 12.669690 7.977300 8.806450 39 H 7.118196 9.739941 9.729757 5.786025 7.456284 40 H 4.921995 7.361027 7.945040 3.610169 5.606989 41 H 6.555303 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112081 43 H 7.364167 2.554667 4.507664 5.765397 5.434864 44 H 4.146852 2.310685 6.149817 3.359343 2.072133 45 H 3.494254 3.840525 6.765636 2.719266 2.043481 46 H 4.204415 4.648743 5.471403 2.622321 5.176760 47 H 3.462209 4.386515 6.569993 3.940022 5.954566 48 H 4.608828 3.468039 4.877593 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430686 0.000000 9 N 9.176257 11.265624 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952667 0.000000 11 C 2.201441 1.321495 5.663033 11.335720 2.085602 12 C 2.431677 3.599826 3.369520 10.035443 3.470145 13 C 3.293654 4.409072 2.965408 10.001795 4.286424 14 C 4.606380 5.891160 2.475593 10.044288 5.723929 15 C 5.734102 6.925360 3.169183 10.357339 6.776774 16 C 4.710877 6.426913 1.304377 8.888129 5.981951 17 C 6.029081 8.036073 2.305424 7.756023 7.344852 18 C 5.241618 7.365610 1.377539 6.858436 6.547522 19 C 8.243678 10.390678 6.482215 1.162477 9.104959 20 C 5.630087 7.867034 2.461140 5.389751 6.853891 21 C 6.547251 8.798886 3.730687 4.829850 7.727621 22 C 7.270400 9.521150 4.875022 3.508333 8.343532 23 C 7.190207 9.401450 5.085708 2.591207 8.170263 24 C 6.363319 8.532810 4.248315 3.508909 7.344877 25 C 5.530678 7.726788 2.867742 4.831016 6.645528 26 C 4.018171 4.363532 4.421577 11.335379 4.647601 27 C 4.390442 4.473142 5.177655 11.501121 4.770113 28 C 5.474494 5.047087 6.526915 12.814303 5.615475 29 C 6.166162 5.501403 7.202038 13.905316 6.288097 30 C 5.907755 5.408295 6.683562 13.778333 6.195126 31 C 4.902533 4.858820 5.358723 12.559633 5.424313 32 H 2.100207 2.150286 6.356841 9.657833 1.081900 33 H 3.230217 2.148920 6.155736 12.279048 3.145710 34 H 3.253570 5.037700 1.905908 8.155898 4.394449 35 H 5.082957 6.123493 3.320574 10.941019 6.138316 36 H 6.899007 8.925765 3.349423 7.712840 8.199080 37 H 6.919425 9.124859 4.072019 5.633691 8.124158 38 H 8.103748 10.335369 5.833616 3.490922 9.145650 39 H 6.619609 8.676615 4.888209 3.492334 7.480554 40 H 5.115219 7.205637 2.520767 5.645366 6.206669 41 H 4.181988 4.544840 4.920314 10.692512 4.576241 42 H 7.113424 6.226753 8.275375 14.906759 7.112723 43 H 6.704635 6.077826 7.445167 14.691805 6.963955 44 H 3.259580 3.955573 4.080082 10.965182 4.116275 45 H 2.520681 4.186071 2.760382 9.208950 3.749308 46 H 5.634809 6.959346 2.985572 9.629317 6.662750 47 H 6.634122 7.914808 3.468630 10.540044 7.738634 48 H 6.076923 6.932239 4.175816 11.318475 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965563 2.519002 1.503242 2.479219 17 C 7.206952 4.782690 4.811629 3.912249 4.669272 18 C 6.669371 4.379716 4.263888 3.667466 4.342962 19 C 10.374380 8.959082 8.918763 8.913599 9.256473 20 C 7.386077 5.359533 5.276005 4.929746 5.473949 21 C 8.379308 6.405334 6.522837 6.142214 6.763203 22 C 9.258765 7.483800 7.588422 7.339774 7.878753 23 C 9.256607 7.670924 7.620007 7.537297 7.927657 24 C 8.367705 6.824726 6.587853 6.593394 6.867914 25 C 7.390080 5.626436 5.332697 5.231834 5.558185 26 C 3.299728 2.514494 1.523586 2.534747 2.994848 27 C 3.723946 3.582616 2.532694 3.619726 3.661325 28 C 4.385314 4.722784 3.806957 4.766755 4.653926 29 C 4.687415 5.081933 4.350877 5.121835 5.093115 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108405 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211548 6.628214 7.627510 33 H 1.081163 2.855929 3.585434 4.860586 5.904306 34 H 4.396950 2.661717 1.921872 2.470148 3.062152 35 H 4.899235 2.735831 2.167489 1.093492 2.153886 36 H 8.125462 5.740521 5.870915 4.948538 5.668866 37 H 8.625079 6.561795 6.816832 6.309124 7.040335 38 H 10.098448 8.346810 8.551278 8.271043 8.857034 39 H 8.614836 7.279915 6.928071 7.069146 7.210636 40 H 6.836978 5.136354 4.614047 4.607227 4.787266 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519596 6.129934 5.434742 6.172663 6.057209 43 H 4.997026 5.073687 4.697672 5.095518 5.347397 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732519 4.175740 46 H 6.068618 4.220159 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229990 6.544777 10.512212 7.359942 28 C 6.122605 8.522775 7.897451 11.846484 8.739528 29 C 6.573672 8.983921 8.545634 12.897841 9.538792 30 C 5.869169 8.214630 7.958928 12.719614 9.088174 31 C 4.527883 6.852953 6.606900 11.479988 7.760443 32 H 6.768060 7.946511 7.060661 8.903960 7.156902 33 H 5.721277 7.616415 7.214048 11.287639 8.079033 34 H 2.423392 4.170882 3.155666 7.093392 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825939 2.737570 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033569 2.685848 4.591079 2.151785 41 H 4.885033 7.125816 6.264831 9.746596 6.893159 42 H 7.638029 10.050815 9.622206 13.915277 10.609183 43 H 6.515034 8.776672 8.662088 13.614938 9.866107 44 H 3.376794 5.133228 5.001452 9.872542 6.121821 45 H 2.554159 3.920930 3.532023 8.118900 4.475613 46 H 2.763857 4.791736 4.182529 8.565547 5.078169 47 H 2.689343 4.480397 4.393034 9.430207 5.579035 48 H 3.434342 5.703699 5.399236 10.233823 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029991 9.070183 9.021979 7.912644 6.702638 27 C 8.693313 9.599909 9.351900 8.128957 7.045059 28 C 10.076073 10.982815 10.710409 9.465639 8.406336 29 C 10.839061 11.845453 11.699287 10.509171 9.368519 30 C 10.323056 11.429469 11.446219 10.350774 9.121010 31 C 8.969702 10.100023 10.178275 9.135251 7.873618 32 H 7.940017 8.388801 8.111181 7.339579 6.831223 33 H 9.098676 10.063241 10.119455 9.214449 8.156647 34 H 5.101074 5.995402 5.840152 4.722251 3.528102 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928292 4.248913 5.272146 5.287056 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244154 9.036097 8.656840 7.381828 6.399255 42 H 11.916351 12.911692 12.736610 11.525917 10.407264 43 H 11.054637 12.213252 12.312958 11.263363 10.000961 44 H 7.088639 8.245729 8.555098 7.776974 6.541127 45 H 5.419252 6.517942 6.812281 6.091299 4.901666 46 H 6.433256 7.420251 7.299562 6.144504 4.914660 47 H 6.774070 7.930419 8.086457 7.124104 5.812654 48 H 7.826001 8.928271 8.927699 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418135 7.181270 7.194997 33 H 3.148050 3.671408 4.080009 4.070450 3.593779 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762249 4.039793 4.996890 5.053582 4.100514 36 H 7.294820 8.306244 9.593929 10.024526 9.210552 37 H 8.335449 9.140009 10.509803 11.159175 10.518715 38 H 10.049599 10.624895 12.010013 12.843273 12.381182 39 H 8.134130 8.165335 9.447620 10.583616 10.567282 40 H 5.881395 6.107202 7.446016 8.457263 8.301773 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986116 4.051174 45 H 3.459951 4.486555 5.711445 6.135337 5.431461 46 H 3.321366 3.651465 4.732514 5.438062 5.221073 47 H 4.004030 4.723070 5.635210 5.956308 5.402182 48 H 2.662846 3.187461 3.923793 4.232183 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025816 4.972429 0.000000 35 H 2.829448 7.117591 4.766478 3.474617 0.000000 36 H 7.850860 8.751718 8.539440 5.213481 5.205135 37 H 9.141937 8.403201 9.278365 5.631128 6.814875 38 H 11.035671 9.149048 10.906045 7.020039 8.938922 39 H 9.429265 7.385772 9.487527 5.010205 8.078590 40 H 7.113800 6.459237 7.565770 2.740107 5.624282 41 H 3.368892 5.262531 4.235291 3.170663 4.520360 42 H 3.389605 7.961205 4.837425 6.929718 6.060477 43 H 2.135752 7.984408 4.096580 6.552621 4.572644 44 H 2.806451 5.153990 2.676922 3.641782 2.556997 45 H 4.104404 4.599015 3.786424 2.555018 3.024794 46 H 4.246086 7.405781 6.245017 2.639544 3.062179 47 H 4.424393 8.587177 6.821991 3.871034 2.512282 48 H 3.062547 7.870446 5.725251 3.737052 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707948 2.456670 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763448 4.299943 4.958046 2.472606 0.000000 41 H 8.202836 8.801709 10.082850 7.316270 5.416259 42 H 11.087530 12.242304 13.914817 11.558842 9.475849 43 H 9.723424 11.167105 13.133737 11.532088 9.223456 44 H 6.023896 7.103678 9.055072 8.290356 6.096560 45 H 4.826076 5.525863 7.338637 6.660653 4.587131 46 H 5.803142 6.868304 8.444938 6.372323 4.036980 47 H 5.371100 6.958236 8.858594 7.544084 5.157604 48 H 6.700430 8.105745 9.917382 8.081597 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529431 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490525 6.393228 6.056352 4.762130 4.403987 47 H 4.891518 6.870275 5.982081 4.903899 4.822649 48 H 3.550614 5.129082 4.542022 4.412050 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598622936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000029 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2575 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 0.000000083 0.000000561 0.000000293 2 9 0.000000351 0.000001044 0.000000659 3 9 -0.000000320 0.000000480 -0.000000051 4 8 -0.000000018 0.000000048 -0.000000178 5 7 0.000000474 -0.000000064 0.000000243 6 7 0.000000838 -0.000000603 0.000000469 7 7 0.000000760 -0.000000531 0.000000551 8 7 -0.000000122 -0.000000022 -0.000000327 9 7 -0.000000473 -0.000002030 -0.000001140 10 6 0.000000851 -0.000000598 0.000000268 11 6 0.000001019 0.000000063 0.000000522 12 6 0.000000333 0.000000099 0.000000327 13 6 0.000000031 0.000000385 0.000000164 14 6 -0.000000186 0.000000457 0.000000135 15 6 -0.000000509 0.000000860 -0.000000055 16 6 -0.000000233 0.000000496 0.000000127 17 6 -0.000000180 0.000000207 -0.000000012 18 6 -0.000000158 -0.000000076 -0.000000089 19 6 -0.000000386 -0.000001703 -0.000000941 20 6 -0.000000163 -0.000000560 -0.000000347 21 6 -0.000000111 -0.000000693 -0.000000331 22 6 -0.000000178 -0.000001135 -0.000000563 23 6 -0.000000296 -0.000001342 -0.000000716 24 6 -0.000000438 -0.000001094 -0.000000755 25 6 -0.000000388 -0.000000748 -0.000000608 26 6 -0.000000023 0.000000574 0.000000258 27 6 -0.000000093 0.000000405 0.000000032 28 6 -0.000000188 0.000000663 0.000000101 29 6 -0.000000018 0.000000983 0.000000382 30 6 0.000000157 0.000001111 0.000000561 31 6 0.000000076 0.000000942 0.000000419 32 1 0.000000869 -0.000001046 0.000000245 33 1 0.000000857 0.000000185 0.000000732 34 1 -0.000000153 -0.000000229 -0.000000022 35 1 -0.000000018 0.000000866 0.000000321 36 1 -0.000000038 0.000000098 0.000000032 37 1 0.000000031 -0.000000594 -0.000000191 38 1 -0.000000086 -0.000001271 -0.000000536 39 1 -0.000000573 -0.000001273 -0.000000931 40 1 -0.000000461 -0.000000572 -0.000000591 41 1 -0.000000257 0.000000140 -0.000000110 42 1 -0.000000044 0.000001133 0.000000412 43 1 0.000000251 0.000001391 0.000000727 44 1 0.000000528 0.000000452 0.000000618 45 1 0.000000500 0.000000027 0.000000357 46 1 -0.000000679 0.000000541 -0.000000295 47 1 -0.000000661 0.000000989 -0.000000120 48 1 -0.000000559 0.000000984 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 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 0.000000250 RMS 0.000000042 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= 7.73D-12 DEPred=-6.92D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 6.40D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 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 0.00300 0.00326 0.00418 0.00722 Eigenvalues --- 0.00832 0.00954 0.01176 0.01348 0.01631 Eigenvalues --- 0.01804 0.01897 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02188 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02236 Eigenvalues --- 0.02243 0.02262 0.02267 0.02299 0.02426 Eigenvalues --- 0.02493 0.02506 0.03249 0.04578 0.04696 Eigenvalues --- 0.04923 0.05134 0.05435 0.05550 0.05611 Eigenvalues --- 0.05765 0.05915 0.06627 0.06868 0.07237 Eigenvalues --- 0.07399 0.08539 0.08575 0.09724 0.12696 Eigenvalues --- 0.14972 0.15552 0.15733 0.15869 0.15954 Eigenvalues --- 0.15994 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16012 0.16046 0.16132 0.16785 0.18238 Eigenvalues --- 0.18962 0.19604 0.20769 0.22001 0.22168 Eigenvalues --- 0.22462 0.22913 0.23266 0.23373 0.23949 Eigenvalues --- 0.24425 0.24612 0.24854 0.24982 0.25006 Eigenvalues --- 0.25116 0.25228 0.25786 0.25927 0.27225 Eigenvalues --- 0.27778 0.29411 0.29793 0.30632 0.31546 Eigenvalues --- 0.32899 0.33603 0.34455 0.34520 0.34564 Eigenvalues --- 0.34666 0.34727 0.34808 0.35303 0.35380 Eigenvalues --- 0.35419 0.35471 0.35474 0.35493 0.35513 Eigenvalues --- 0.35791 0.35855 0.35967 0.36493 0.36675 Eigenvalues --- 0.40310 0.40369 0.41019 0.41828 0.42434 Eigenvalues --- 0.43012 0.44329 0.45507 0.46045 0.46713 Eigenvalues --- 0.46873 0.46962 0.47508 0.47669 0.48010 Eigenvalues --- 0.48088 0.48786 0.49464 0.51808 0.52510 Eigenvalues --- 0.52935 0.54267 0.54796 0.56958 0.59567 Eigenvalues --- 0.63220 0.68248 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.34242430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76586513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 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A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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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 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.239664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976609 6.695391 2 9 0 -1.994760 10.815136 2.800211 3 9 0 2.386990 9.360137 -0.036060 4 8 0 1.081037 8.426396 4.479611 5 7 0 1.111828 11.204080 5.090513 6 7 0 2.122464 10.931598 5.940768 7 7 0 2.691256 12.623079 4.552803 8 7 0 -0.489714 7.380876 6.490459 9 7 0 3.765519 4.212386 11.970407 10 6 0 3.042683 11.807304 5.578954 11 6 0 1.467960 12.209521 4.271971 12 6 0 -0.110348 10.433933 5.116188 13 6 0 -0.055255 9.193685 4.184246 14 6 0 -1.352896 8.342846 4.379040 15 6 0 -1.366130 7.118939 3.456157 16 6 0 -1.476021 7.894200 5.808479 17 6 0 -2.183965 7.277352 8.050516 18 6 0 -0.864690 7.031799 7.769190 19 6 0 2.980422 4.692455 11.260119 20 6 0 0.122878 6.437198 8.679388 21 6 0 -0.115403 6.360267 10.059254 22 6 0 0.815446 5.786625 10.908692 23 6 0 2.015177 5.282154 10.387292 24 6 0 2.268714 5.360225 9.011608 25 6 0 1.328082 5.933228 8.170891 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185375 9.289431 1.978297 28 6 0 1.299916 9.719912 0.665792 29 6 0 0.336111 10.505723 0.054413 30 6 0 -0.782375 10.869069 0.796878 31 6 0 -0.895017 10.438603 2.108456 32 1 0 4.000069 11.862255 6.079855 33 1 0 0.813324 12.606015 3.508325 34 1 0 0.898011 7.979858 5.329455 35 1 0 -2.211512 8.977305 4.142472 36 1 0 -2.733962 7.069995 8.957308 37 1 0 -1.029308 6.766913 10.479605 38 1 0 0.623710 5.734078 11.974934 39 1 0 3.197119 4.969628 8.608873 40 1 0 1.518954 5.987372 7.104965 41 1 0 1.958301 8.675420 2.423413 42 1 0 0.459678 10.823435 -0.974744 43 1 0 -1.569165 11.481950 0.371105 44 1 0 -0.941526 11.084426 4.839192 45 1 0 -0.251343 10.109634 6.148703 46 1 0 -0.485234 6.498886 3.638146 47 1 0 -2.260585 6.517146 3.635752 48 1 0 -1.365663 7.427281 2.407816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441374 3.879130 5.595348 2.844237 0.000000 6 N 5.931146 5.179594 6.185623 3.081491 1.348542 7 N 7.626782 5.319679 5.638886 4.495588 2.190270 8 N 2.553703 5.260916 7.401915 2.757514 4.375120 9 N 9.342813 12.683438 13.136017 9.004240 10.161634 10 C 7.211571 5.837949 6.160109 4.060437 2.081023 11 C 6.590683 4.012583 5.246212 3.808525 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874924 2.437443 3.842879 15 C 3.712544 3.806220 5.595038 2.957284 5.049730 16 C 1.734629 4.225001 7.157545 2.930473 4.262363 17 C 1.713050 6.333831 9.519681 4.973119 5.919718 18 C 2.540641 6.346767 8.770206 4.068426 5.337590 19 C 8.183175 11.567614 12.236955 7.970274 9.162802 20 C 3.979681 7.629905 9.467249 4.744798 6.048241 21 C 4.695255 8.721901 10.824812 6.069002 7.046773 22 C 6.069253 9.946388 11.620126 6.954999 7.955367 23 C 6.759237 10.210646 11.198860 6.757187 7.996319 24 C 6.292593 9.301329 9.893108 5.599195 7.131902 25 C 4.977816 7.982387 8.956508 4.461218 6.108795 26 C 5.260866 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143126 30 C 6.922456 2.342249 3.607704 4.795986 4.704842 31 C 5.602151 1.352677 4.066154 3.684582 3.675057 32 H 7.998886 6.913067 6.801987 4.784000 3.123128 33 H 6.772049 3.404998 5.057155 4.299335 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225183 3.355301 4.111191 36 H 2.447725 7.244469 10.599507 6.036871 6.843454 37 H 4.419113 8.734603 11.356721 6.573231 7.301728 38 H 6.765920 10.809675 12.669706 7.977318 8.806500 39 H 7.118198 9.739924 9.729735 5.786005 7.456252 40 H 4.921998 7.361005 7.945015 3.610137 5.606943 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112081 43 H 7.364165 2.554668 4.507664 5.765397 5.434864 44 H 4.146851 2.310685 6.149819 3.359343 2.072134 45 H 3.494255 3.840525 6.765636 2.719264 2.043480 46 H 4.204415 4.648743 5.471400 2.622320 5.176758 47 H 3.462211 4.386515 6.569989 3.940022 5.954566 48 H 4.608829 3.468040 4.877588 3.358110 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430690 0.000000 9 N 9.176273 11.265640 7.627330 0.000000 10 C 1.320823 1.357194 5.736021 9.952685 0.000000 11 C 2.201441 1.321495 5.663037 11.335733 2.085602 12 C 2.431677 3.599826 3.369525 10.035453 3.470145 13 C 3.293656 4.409070 2.965409 10.001798 4.286425 14 C 4.606382 5.891159 2.475592 10.044288 5.723930 15 C 5.734103 6.925357 3.169180 10.357331 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029086 8.036080 2.305424 7.756025 7.344858 18 C 5.241626 7.365617 1.377540 6.858436 6.547530 19 C 8.243694 10.390693 6.482215 1.162477 9.104976 20 C 5.630099 7.867045 2.461140 5.389752 6.853904 21 C 6.547293 8.798929 3.730691 4.829850 7.727665 22 C 7.270441 9.521192 4.875024 3.508333 8.343576 23 C 7.190223 9.401464 5.085708 2.591207 8.170279 24 C 6.363305 8.532792 4.248312 3.508909 7.344860 25 C 5.530659 7.726766 2.867737 4.831016 6.645507 26 C 4.018174 4.363530 4.421577 11.335380 4.647602 27 C 4.390447 4.473139 5.177655 11.501121 4.770116 28 C 5.474499 5.047084 6.526915 12.814303 5.615479 29 C 6.166166 5.501401 7.202037 13.905317 6.288100 30 C 5.907758 5.408294 6.683562 13.778335 6.195128 31 C 4.902535 4.858819 5.358723 12.559636 5.424314 32 H 2.100207 2.150286 6.356847 9.657852 1.081900 33 H 3.230217 2.148920 6.155738 12.279059 3.145710 34 H 3.253576 5.037699 1.905910 8.155899 4.394452 35 H 5.082959 6.123494 3.320575 10.941020 6.138317 36 H 6.899012 8.925771 3.349424 7.712843 8.199085 37 H 6.919488 9.124925 4.072026 5.633690 8.124225 38 H 8.103804 10.335430 5.833620 3.490921 9.145713 39 H 6.619574 8.676573 4.888204 3.492335 7.480513 40 H 5.115168 7.205583 2.520758 5.645366 6.206614 41 H 4.181994 4.544836 4.920314 10.692512 4.576245 42 H 7.113428 6.226752 8.275374 14.906760 7.112726 43 H 6.704637 6.077825 7.445167 14.691808 6.963957 44 H 3.259579 3.955576 4.080086 10.965192 4.116275 45 H 2.520678 4.186071 2.760388 9.208961 3.749307 46 H 5.634810 6.959341 2.985567 9.629307 6.662750 47 H 6.634124 7.914805 3.468626 10.540034 7.738634 48 H 6.076924 6.932235 4.175812 11.318468 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787470 2.541644 1.563887 0.000000 15 C 5.883166 3.914316 2.559898 1.532918 0.000000 16 C 5.445170 2.965564 2.519002 1.503242 2.479218 17 C 7.206958 4.782695 4.811630 3.912248 4.669270 18 C 6.669378 4.379722 4.263891 3.667466 4.342958 19 C 10.374393 8.959091 8.918766 8.913599 9.256465 20 C 7.386087 5.359541 5.276008 4.929746 5.473943 21 C 8.379347 6.405364 6.522852 6.142218 6.763194 22 C 9.258803 7.483827 7.588436 7.339777 7.878744 23 C 9.256620 7.670934 7.620010 7.537297 7.927651 24 C 8.367689 6.824716 6.587844 6.593389 6.867911 25 C 7.390060 5.626423 5.332686 5.231828 5.558183 26 C 3.299723 2.514494 1.523586 2.534746 2.994846 27 C 3.723939 3.582617 2.532694 3.619725 3.661322 28 C 4.385307 4.722785 3.806957 4.766753 4.653923 29 C 4.687409 5.081933 4.350877 5.121834 5.093112 30 C 4.351678 4.392881 3.848360 4.420315 4.634222 31 C 3.660685 3.108404 2.562016 3.123684 3.613643 32 H 3.130592 4.456937 5.211550 6.628215 7.627510 33 H 1.081162 2.855930 3.585428 4.860583 5.904299 34 H 4.396949 2.661720 1.921873 2.470147 3.062149 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125469 5.740525 5.870916 4.948538 5.668864 37 H 8.625140 6.561842 6.816858 6.309133 7.040326 38 H 10.098503 8.346848 8.551298 8.271048 8.857023 39 H 8.614799 7.279891 6.928053 7.069138 7.210635 40 H 6.836928 5.136318 4.614020 4.607217 4.787269 41 H 4.018391 3.823965 2.724617 3.859937 3.813271 42 H 5.519591 6.129934 5.434742 6.172662 6.057207 43 H 4.997024 5.073687 4.697672 5.095517 5.347395 44 H 2.719044 1.091203 2.188454 2.810200 4.221156 45 H 3.299643 1.091392 2.176351 2.732520 4.175741 46 H 6.068612 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240630 5.749226 10.281074 6.755800 27 C 4.868264 7.229990 6.544778 10.512212 7.359943 28 C 6.122604 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983920 8.545634 12.897841 9.538792 30 C 5.869168 8.214630 7.958929 12.719615 9.088176 31 C 4.527883 6.852953 6.606901 11.479990 7.760445 32 H 6.768061 7.946516 7.060668 8.903979 7.156915 33 H 5.721277 7.616422 7.214055 11.287651 8.079042 34 H 2.423392 4.170883 3.155668 7.093394 3.768645 35 H 2.118878 4.261855 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737564 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183329 5.881617 4.632053 2.674488 3.407300 40 H 3.779781 4.033575 2.685849 4.591079 2.151785 41 H 4.885033 7.125816 6.264831 9.746595 6.893159 42 H 7.638027 10.050815 9.622206 13.915277 10.609184 43 H 6.515033 8.776672 8.662089 13.614941 9.866109 44 H 3.376795 5.133232 5.001457 9.872551 6.121829 45 H 2.554161 3.920937 3.532031 8.118911 4.475623 46 H 2.763857 4.791733 4.182524 8.565538 5.078162 47 H 2.689343 4.480393 4.393029 9.430197 5.579028 48 H 3.434341 5.703697 5.399232 10.233816 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070195 9.021981 7.912634 6.702627 27 C 8.693325 9.599920 9.351900 8.128946 7.045047 28 C 10.076085 10.982826 10.710409 9.465627 8.406324 29 C 10.839074 11.845464 11.699287 10.509161 9.368507 30 C 10.323070 11.429482 11.446221 10.350764 9.120999 31 C 8.969717 10.100036 10.178277 9.135242 7.873607 32 H 7.940063 8.388848 8.111198 7.339562 6.831201 33 H 9.098713 10.063276 10.119466 9.214433 8.156628 34 H 5.101087 5.995413 5.840153 4.722241 3.528090 35 H 6.800799 8.069984 8.397429 7.540835 6.166302 36 H 2.928286 4.248910 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244165 9.036107 8.656839 7.381815 6.399242 42 H 11.916363 12.911703 12.736610 11.525906 10.407252 43 H 11.054651 12.213265 12.312960 11.263354 10.000951 44 H 7.088668 8.245755 8.555108 7.776965 6.541114 45 H 5.419285 6.517971 6.812292 6.091290 4.901652 46 H 6.433243 7.420237 7.299552 6.144500 4.914658 47 H 6.774053 7.930402 8.086448 7.124104 5.812656 48 H 7.825993 8.928263 8.927692 7.816104 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600420 6.418141 7.181275 7.195001 33 H 3.148040 3.671394 4.079995 4.070438 3.593770 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294821 8.306244 9.593929 10.024525 9.210552 37 H 8.335473 9.140030 10.509825 11.159198 10.518739 38 H 10.049617 10.624912 12.010030 12.843291 12.381201 39 H 8.134110 8.165314 9.447598 10.583596 10.567263 40 H 5.881369 6.107176 7.445991 8.457239 8.301749 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986117 4.051175 45 H 3.459950 4.486555 5.711445 6.135337 5.431461 46 H 3.321365 3.651462 4.732511 5.438059 5.221072 47 H 4.004028 4.723067 5.635206 5.956305 5.402180 48 H 2.662844 3.187457 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025820 4.972425 0.000000 35 H 2.829447 7.117592 4.766478 3.474616 0.000000 36 H 7.850860 8.751723 8.539448 5.213482 5.205134 37 H 9.141962 8.403270 9.278424 5.631149 6.814887 38 H 11.035691 9.149115 10.906096 7.020055 8.938930 39 H 9.429247 7.385728 9.487491 5.010187 8.078583 40 H 7.113777 6.459182 7.565723 2.740075 5.624272 41 H 3.368893 5.262537 4.235278 3.170663 4.520358 42 H 3.389605 7.961211 4.837413 6.929718 6.060475 43 H 2.135752 7.984411 4.096574 6.552620 4.572643 44 H 2.806452 5.153990 2.676927 3.641784 2.556999 45 H 4.104404 4.599013 3.786426 2.555020 3.024797 46 H 4.246085 7.405782 6.245008 2.639540 3.062179 47 H 4.424391 8.587177 6.821985 3.871031 2.512281 48 H 3.062545 7.870447 5.725241 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801729 10.082866 7.316248 5.416231 42 H 11.087529 12.242327 13.914835 11.558822 9.475825 43 H 9.723424 11.167130 13.133757 11.532069 9.223434 44 H 6.023899 7.103723 9.055109 8.290334 6.096528 45 H 4.826082 5.525915 7.338677 6.660630 4.587094 46 H 5.803139 6.868290 8.444923 6.372321 4.036985 47 H 5.371097 6.958214 8.858573 7.544089 5.157617 48 H 6.700428 8.105738 9.917373 8.081592 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772397 0.000000 46 H 3.490522 6.393226 6.056351 4.762131 4.403987 47 H 4.891515 6.870272 5.982079 4.903900 4.822650 48 H 3.550610 5.129078 4.542020 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597740400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000036 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2802 411. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000081 0.000000610 0.000000235 2 9 0.000000319 0.000001058 0.000000613 3 9 -0.000000303 0.000000498 -0.000000067 4 8 -0.000000105 -0.000000004 -0.000000154 5 7 0.000000813 -0.000000175 0.000000484 6 7 0.000000446 -0.000000380 0.000000100 7 7 0.000001115 -0.000000203 0.000000365 8 7 -0.000000182 0.000000066 0.000000019 9 7 -0.000000448 -0.000002034 -0.000001121 10 6 0.000000767 -0.000000954 0.000000490 11 6 0.000000521 -0.000000276 0.000000738 12 6 0.000000607 0.000000213 0.000000386 13 6 0.000000101 0.000000473 0.000000141 14 6 -0.000000131 0.000000592 0.000000098 15 6 -0.000000558 0.000000748 -0.000000084 16 6 -0.000000182 0.000000298 -0.000000000 17 6 0.000000019 0.000000193 -0.000000047 18 6 -0.000000144 -0.000000238 -0.000000129 19 6 -0.000000322 -0.000001766 -0.000000881 20 6 -0.000000229 -0.000000498 -0.000000362 21 6 -0.000000130 -0.000000717 -0.000000442 22 6 -0.000000137 -0.000001072 -0.000000515 23 6 -0.000000393 -0.000001283 -0.000000755 24 6 -0.000000484 -0.000001143 -0.000000866 25 6 -0.000000386 -0.000000731 -0.000000546 26 6 0.000000062 0.000000526 0.000000181 27 6 -0.000000184 0.000000435 0.000000080 28 6 -0.000000181 0.000000608 0.000000186 29 6 -0.000000010 0.000000990 0.000000326 30 6 0.000000111 0.000001138 0.000000537 31 6 0.000000163 0.000000908 0.000000514 32 1 0.000000945 -0.000000988 0.000000259 33 1 0.000000824 0.000000292 0.000000663 34 1 -0.000000200 -0.000000108 -0.000000094 35 1 -0.000000009 0.000000893 0.000000334 36 1 0.000000004 0.000000134 0.000000030 37 1 0.000000078 -0.000000541 -0.000000182 38 1 -0.000000043 -0.000001229 -0.000000516 39 1 -0.000000582 -0.000001326 -0.000000913 40 1 -0.000000493 -0.000000647 -0.000000554 41 1 -0.000000272 0.000000163 -0.000000134 42 1 -0.000000043 0.000001146 0.000000399 43 1 0.000000236 0.000001412 0.000000713 44 1 0.000000602 0.000000407 0.000000596 45 1 0.000000443 0.000000027 0.000000320 46 1 -0.000000683 0.000000544 -0.000000294 47 1 -0.000000689 0.000000960 -0.000000124 48 1 -0.000000571 0.000000979 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 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 0.000000246 RMS 0.000000058 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -2.14D-11 DEPred=-8.24D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 7.34D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 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 --- 0.00180 0.00291 0.00325 0.00414 0.00713 Eigenvalues --- 0.00819 0.00961 0.01189 0.01333 0.01631 Eigenvalues --- 0.01804 0.01901 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02184 0.02188 Eigenvalues --- 0.02194 0.02210 0.02219 0.02220 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02300 0.02429 Eigenvalues --- 0.02493 0.02508 0.03253 0.04590 0.04692 Eigenvalues --- 0.04963 0.05133 0.05432 0.05549 0.05609 Eigenvalues --- 0.05814 0.05925 0.06631 0.06861 0.07242 Eigenvalues --- 0.07395 0.08555 0.08583 0.09737 0.12686 Eigenvalues --- 0.14907 0.15558 0.15738 0.15902 0.15955 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16012 0.16047 0.16130 0.16774 0.18327 Eigenvalues --- 0.18978 0.19629 0.20743 0.22016 0.22217 Eigenvalues --- 0.22556 0.22912 0.23263 0.23375 0.23945 Eigenvalues --- 0.24455 0.24617 0.24847 0.24978 0.25008 Eigenvalues --- 0.25123 0.25241 0.25777 0.25950 0.27216 Eigenvalues --- 0.27766 0.29403 0.29782 0.30613 0.31546 Eigenvalues --- 0.32843 0.33607 0.34455 0.34520 0.34562 Eigenvalues --- 0.34663 0.34739 0.34807 0.35292 0.35367 Eigenvalues --- 0.35419 0.35467 0.35473 0.35493 0.35511 Eigenvalues --- 0.35780 0.35852 0.35968 0.36482 0.36716 Eigenvalues --- 0.40327 0.40343 0.41019 0.41831 0.42432 Eigenvalues --- 0.43019 0.44344 0.45510 0.46014 0.46695 Eigenvalues --- 0.46893 0.46970 0.47494 0.47675 0.48008 Eigenvalues --- 0.48089 0.48718 0.49456 0.51859 0.52418 Eigenvalues --- 0.52980 0.54236 0.54789 0.56936 0.59576 Eigenvalues --- 0.63135 0.68287 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.38110805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80186556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.138918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976594 6.695381 2 9 0 -1.994762 10.815129 2.800211 3 9 0 2.387004 9.360164 -0.036053 4 8 0 1.081039 8.426390 4.479607 5 7 0 1.111816 11.204075 5.090522 6 7 0 2.122458 10.931586 5.940768 7 7 0 2.691231 12.623096 4.552829 8 7 0 -0.489713 7.380862 6.490449 9 7 0 3.765518 4.212396 11.970412 10 6 0 3.042669 11.807305 5.578965 11 6 0 1.467937 12.209532 4.271996 12 6 0 -0.110355 10.433920 5.116192 13 6 0 -0.055255 9.193677 4.184243 14 6 0 -1.352894 8.342833 4.379031 15 6 0 -1.366123 7.118929 3.456143 16 6 0 -1.476020 7.894183 5.808468 17 6 0 -2.183963 7.277344 8.050508 18 6 0 -0.864688 7.031791 7.769182 19 6 0 2.980422 4.692462 11.260122 20 6 0 0.122881 6.437196 8.679383 21 6 0 -0.115366 6.360343 10.059259 22 6 0 0.815481 5.786705 10.908700 23 6 0 2.015178 5.282159 10.387292 24 6 0 2.268682 5.360152 9.011598 25 6 0 1.328051 5.933154 8.170878 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185382 9.289441 1.978299 28 6 0 1.299926 9.719930 0.665797 29 6 0 0.336120 10.505741 0.054419 30 6 0 -0.782370 10.869078 0.796882 31 6 0 -0.895015 10.438604 2.108457 32 1 0 4.000056 11.862256 6.079863 33 1 0 0.813293 12.606035 3.508360 34 1 0 0.898012 7.979850 5.329449 35 1 0 -2.211511 8.977291 4.142463 36 1 0 -2.733958 7.069987 8.957301 37 1 0 -1.029243 6.767051 10.479613 38 1 0 0.623773 5.734220 11.974950 39 1 0 3.197060 4.969497 8.608857 40 1 0 1.518897 5.987240 7.104944 41 1 0 1.958309 8.675431 2.423414 42 1 0 0.459690 10.823460 -0.974736 43 1 0 -1.569161 11.481959 0.371111 44 1 0 -0.941535 11.084411 4.839197 45 1 0 -0.251350 10.109616 6.148705 46 1 0 -0.485227 6.498878 3.638133 47 1 0 -2.260577 6.517134 3.635734 48 1 0 -1.365653 7.427275 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792563 0.000000 5 N 5.441365 3.879128 5.595345 2.844240 0.000000 6 N 5.931140 5.179591 6.185608 3.081486 1.348542 7 N 7.626771 5.319675 5.638893 4.495600 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375117 9 N 9.342811 12.683434 13.136020 9.004240 10.161624 10 C 7.211564 5.837945 6.160099 4.060440 2.081023 11 C 6.590670 4.012580 5.246225 3.808538 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002818 5.874926 2.437442 3.842879 15 C 3.712548 3.806222 5.595045 2.957284 5.049732 16 C 1.734629 4.225001 7.157547 2.930472 4.262362 17 C 1.713050 6.333826 9.519682 4.973116 5.919703 18 C 2.540641 6.346762 8.770206 4.068423 5.337578 19 C 8.183174 11.567610 12.236958 7.970273 9.162791 20 C 3.979680 7.629900 9.467250 4.744795 6.048227 21 C 4.695257 8.721871 10.824791 6.068975 7.046706 22 C 6.069254 9.946362 11.620108 6.954977 7.955307 23 C 6.759235 10.210641 11.198862 6.757185 7.996307 24 C 6.292590 9.301347 9.893133 5.599219 7.131943 25 C 4.977813 7.982407 8.956533 4.461247 6.108842 26 C 5.260864 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621682 2.346596 2.648072 3.654746 28 C 7.588170 4.075556 1.343042 4.033150 4.670788 29 C 7.835366 3.614983 2.350884 4.945795 5.143122 30 C 6.922455 2.342249 3.607704 4.795986 4.704839 31 C 5.602149 1.352678 4.066154 3.684582 3.675055 32 H 7.998881 6.913063 6.801972 4.784000 3.123128 33 H 6.772034 3.404995 5.057183 4.299353 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240127 35 H 2.843546 2.286104 6.225185 3.355301 4.111191 36 H 2.447727 7.244464 10.599508 6.036868 6.843437 37 H 4.419115 8.734551 11.356681 6.573186 7.301617 38 H 6.765923 10.809635 12.669674 7.977283 8.806409 39 H 7.118194 9.739959 9.729780 5.786049 7.456332 40 H 4.921992 7.361049 7.945065 3.610203 5.607047 41 H 6.555303 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112077 43 H 7.364164 2.554667 4.507664 5.765397 5.434860 44 H 4.146839 2.310685 6.149818 3.359343 2.072133 45 H 3.494245 3.840527 6.765635 2.719264 2.043481 46 H 4.204420 4.648746 5.471408 2.622321 5.176762 47 H 3.462218 4.386516 6.569996 3.940023 5.954567 48 H 4.608833 3.468043 4.877595 3.358110 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430691 0.000000 9 N 9.176261 11.265633 7.627330 0.000000 10 C 1.320823 1.357194 5.736020 9.952676 0.000000 11 C 2.201441 1.321495 5.663036 11.335726 2.085602 12 C 2.431677 3.599826 3.369519 10.035442 3.470145 13 C 3.293652 4.409076 2.965407 10.001795 4.286425 14 C 4.606380 5.891163 2.475592 10.044288 5.723931 15 C 5.734100 6.925365 3.169182 10.357338 6.776775 16 C 4.710878 6.426914 1.304377 8.888129 5.981952 17 C 6.029075 8.036064 2.305424 7.756022 7.344845 18 C 5.241616 7.365607 1.377539 6.858435 6.547521 19 C 8.243682 10.390685 6.482215 1.162477 9.104966 20 C 5.630086 7.867034 2.461140 5.389751 6.853892 21 C 6.547220 8.798854 3.730683 4.829850 7.727588 22 C 7.270374 9.521122 4.875019 3.508333 8.343505 23 C 7.190210 9.401455 5.085707 2.591207 8.170269 24 C 6.363352 8.532849 4.248318 3.508909 7.344917 25 C 5.530714 7.726826 2.867745 4.831016 6.645568 26 C 4.018166 4.363535 4.421577 11.335379 4.647599 27 C 4.390435 4.473147 5.177655 11.501122 4.770110 28 C 5.474485 5.047090 6.526915 12.814304 5.615470 29 C 6.166154 5.501403 7.202038 13.905317 6.288091 30 C 5.907749 5.408292 6.683562 13.778334 6.195120 31 C 4.902528 4.858819 5.358723 12.559633 5.424309 32 H 2.100207 2.150286 6.356847 9.657844 1.081900 33 H 3.230216 2.148920 6.155738 12.279052 3.145710 34 H 3.253571 5.037708 1.905909 8.155899 4.394454 35 H 5.082958 6.123493 3.320574 10.941019 6.138317 36 H 6.898999 8.925752 3.349423 7.712837 8.199070 37 H 6.919370 9.124798 4.072012 5.633691 8.124099 38 H 8.103704 10.335321 5.833612 3.490922 9.145603 39 H 6.619666 8.676681 4.888213 3.492334 7.480622 40 H 5.115286 7.205709 2.520774 5.645366 6.206743 41 H 4.181981 4.544848 4.920315 10.692514 4.576240 42 H 7.113416 6.226752 8.275375 14.906761 7.112716 43 H 6.704629 6.077820 7.445167 14.691805 6.963948 44 H 3.259581 3.955572 4.080079 10.965180 4.116275 45 H 2.520682 4.186070 2.760381 9.208948 3.749309 46 H 5.634807 6.959353 2.985570 9.629315 6.662753 47 H 6.634122 7.914811 3.468629 10.540043 7.738636 48 H 6.076920 6.932243 4.175814 11.318474 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787474 2.541644 1.563888 0.000000 15 C 5.883175 3.914317 2.559899 1.532918 0.000000 16 C 5.445169 2.965561 2.519001 1.503242 2.479219 17 C 7.206941 4.782681 4.811625 3.912249 4.669277 18 C 6.669366 4.379710 4.263886 3.667465 4.342963 19 C 10.374384 8.959080 8.918763 8.913599 9.256472 20 C 7.386075 5.359528 5.276003 4.929746 5.473949 21 C 8.379277 6.405308 6.522822 6.142209 6.763208 22 C 9.258739 7.483778 7.588410 7.339770 7.878757 23 C 9.256610 7.670921 7.620006 7.537297 7.927657 24 C 8.367737 6.824744 6.587864 6.593397 6.867909 25 C 7.390113 5.626456 5.332711 5.231837 5.558179 26 C 3.299732 2.514494 1.523586 2.534747 2.994850 27 C 3.723952 3.582616 2.532694 3.619727 3.661327 28 C 4.385319 4.722784 3.806957 4.766755 4.653929 29 C 4.687416 5.081932 4.350877 5.121836 5.093118 30 C 4.351680 4.392881 3.848360 4.420317 4.634226 31 C 3.660687 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211548 6.628215 7.627511 33 H 1.081163 2.855929 3.585439 4.860588 5.904312 34 H 4.396957 2.661718 1.921872 2.470148 3.062150 35 H 4.899235 2.735831 2.167489 1.093492 2.153886 36 H 8.125449 5.740510 5.870911 4.948539 5.668872 37 H 8.625022 6.561751 6.816806 6.309116 7.040343 38 H 10.098405 8.346778 8.551260 8.271038 8.857041 39 H 8.614891 7.279947 6.928092 7.069152 7.210627 40 H 6.837040 5.136396 4.614075 4.607234 4.787254 41 H 4.018407 3.823965 2.724617 3.859938 3.813276 42 H 5.519597 6.129934 5.434742 6.172664 6.057213 43 H 4.997023 5.073686 4.697672 5.095518 5.347400 44 H 2.719039 1.091203 2.188454 2.810198 4.221156 45 H 3.299641 1.091392 2.176352 2.732520 4.175740 46 H 6.068625 4.220159 2.782994 2.168398 1.092503 47 H 6.834475 4.707062 3.511153 2.170152 1.092914 48 H 5.862972 4.236869 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798545 24 C 5.541133 4.942202 3.762444 2.451172 2.423809 25 C 4.158056 3.762389 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749223 10.281073 6.755797 27 C 4.868265 7.229989 6.544776 10.512213 7.359941 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573672 8.983919 8.545632 12.897841 9.538791 30 C 5.869169 8.214628 7.958927 12.719614 9.088173 31 C 4.527883 6.852950 6.606898 11.479988 7.760441 32 H 6.768063 7.946505 7.060661 8.903970 7.156904 33 H 5.721276 7.616403 7.214043 11.287643 8.079030 34 H 2.423392 4.170881 3.155665 7.093393 3.768643 35 H 2.118878 4.261854 4.330357 9.796785 5.699571 36 H 3.489535 1.080632 2.215232 6.603767 2.939250 37 H 4.825933 2.737577 2.728296 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183336 5.881608 4.632052 2.674488 3.407300 40 H 3.779790 4.033563 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264830 9.746597 6.893159 42 H 7.638029 10.050814 9.622205 13.915278 10.609183 43 H 6.515034 8.776669 8.662086 13.614938 9.866105 44 H 3.376790 5.133215 5.001444 9.872539 6.121815 45 H 2.554157 3.920920 3.532016 8.118897 4.475606 46 H 2.763857 4.791740 4.182530 8.565546 5.078169 47 H 2.689344 4.480405 4.393037 9.430206 5.579038 48 H 3.434342 5.703703 5.399236 10.233822 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029978 9.070171 9.021979 7.912655 6.702651 27 C 8.693301 9.599899 9.351900 8.128969 7.045073 28 C 10.076061 10.982805 10.710409 9.465651 8.406349 29 C 10.839049 11.845442 11.699287 10.509183 9.368531 30 C 10.323043 11.429458 11.446218 10.350784 9.121022 31 C 8.969689 10.100012 10.178274 9.135261 7.873629 32 H 7.939984 8.388773 8.111188 7.339624 6.831267 33 H 9.098645 10.063215 10.119456 9.214477 8.156677 34 H 5.101063 5.995393 5.840152 4.722263 3.528117 35 H 6.800788 8.069975 8.397428 7.540842 6.166311 36 H 2.928298 4.248916 5.272143 5.287049 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036087 8.656840 7.381841 6.399269 42 H 11.916339 12.911682 12.736610 11.525929 10.407275 43 H 11.054623 12.213240 12.312957 11.263373 10.000972 44 H 7.088612 8.245705 8.555094 7.776989 6.541143 45 H 5.419223 6.517917 6.812277 6.091316 4.901686 46 H 6.433261 7.420255 7.299560 6.144496 4.914651 47 H 6.774082 7.930429 8.086457 7.124094 5.812643 48 H 7.826004 8.928273 8.927697 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380245 2.723147 2.395678 1.385001 32 H 5.617053 5.600410 6.418128 7.181262 7.194990 33 H 3.148058 3.671421 4.080021 4.070459 3.593783 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053582 4.100514 36 H 7.294817 8.306243 9.593928 10.024524 9.210550 37 H 8.335424 9.139986 10.509781 11.159152 10.518691 38 H 10.049581 10.624878 12.009997 12.843256 12.381164 39 H 8.134151 8.165358 9.447642 10.583637 10.567302 40 H 5.881421 6.107230 7.446042 8.457287 8.301796 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321369 3.651469 4.732518 5.438066 5.221078 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662848 3.187462 3.923796 4.232187 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462242 0.000000 33 H 3.094479 4.161885 0.000000 34 H 4.431163 5.025821 4.972437 0.000000 35 H 2.829448 7.117592 4.766478 3.474617 0.000000 36 H 7.850857 8.751710 8.539424 5.213479 5.205134 37 H 9.141912 8.403140 9.278310 5.631108 6.814865 38 H 11.035653 9.148998 10.906003 7.020025 8.938915 39 H 9.429285 7.385848 9.487577 5.010226 8.078597 40 H 7.113824 6.459316 7.565827 2.740141 5.624290 41 H 3.368892 5.262528 4.235306 3.170663 4.520359 42 H 3.389605 7.961196 4.837433 6.929718 6.060477 43 H 2.135752 7.984401 4.096580 6.552620 4.572644 44 H 2.806452 5.153991 2.676918 3.641782 2.556996 45 H 4.104404 4.599016 3.786422 2.555018 3.024797 46 H 4.246090 7.405784 6.245027 2.639542 3.062179 47 H 4.424394 8.587178 6.821995 3.871033 2.512281 48 H 3.062550 7.870446 5.725259 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707955 2.456672 0.000000 39 H 6.301622 4.959089 4.305484 0.000000 40 H 4.763438 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801688 10.082835 7.316294 5.416288 42 H 11.087529 12.242282 13.914800 11.558863 9.475873 43 H 9.723421 11.167081 13.133719 11.532107 9.223478 44 H 6.023882 7.103631 9.055037 8.290384 6.096596 45 H 4.826064 5.525814 7.338601 6.660684 4.587173 46 H 5.803147 6.868313 8.444946 6.372310 4.036962 47 H 5.371109 6.958256 8.858610 7.544066 5.157580 48 H 6.700435 8.105750 9.917386 8.081589 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490529 6.393233 6.056356 4.762130 4.403987 47 H 4.891520 6.870278 5.982083 4.903898 4.822649 48 H 3.550614 5.129086 4.542026 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598726092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000060 0.000008 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000138 0.000000503 0.000000326 2 9 0.000000388 0.000001017 0.000000639 3 9 -0.000000303 0.000000476 -0.000000071 4 8 -0.000000005 0.000000004 -0.000000273 5 7 0.000000461 -0.000000114 0.000000374 6 7 0.000000746 -0.000000501 0.000000455 7 7 0.000000932 -0.000000517 0.000000581 8 7 -0.000000107 -0.000000122 -0.000000323 9 7 -0.000000510 -0.000002005 -0.000001179 10 6 0.000000832 -0.000000648 0.000000222 11 6 0.000000891 -0.000000045 0.000000525 12 6 0.000000458 0.000000111 0.000000277 13 6 0.000000077 0.000000506 0.000000130 14 6 -0.000000217 0.000000286 0.000000090 15 6 -0.000000495 0.000000935 -0.000000041 16 6 -0.000000288 0.000000671 0.000000164 17 6 -0.000000164 0.000000230 -0.000000031 18 6 -0.000000126 -0.000000029 -0.000000009 19 6 -0.000000302 -0.000001746 -0.000000861 20 6 -0.000000181 -0.000000560 -0.000000451 21 6 -0.000000084 -0.000000671 -0.000000360 22 6 -0.000000172 -0.000001165 -0.000000574 23 6 -0.000000345 -0.000001319 -0.000000758 24 6 -0.000000442 -0.000001060 -0.000000740 25 6 -0.000000454 -0.000000740 -0.000000572 26 6 -0.000000011 0.000000549 0.000000261 27 6 -0.000000072 0.000000386 0.000000033 28 6 -0.000000248 0.000000676 0.000000119 29 6 0.000000041 0.000000969 0.000000350 30 6 0.000000153 0.000001109 0.000000581 31 6 -0.000000013 0.000000979 0.000000441 32 1 0.000000853 -0.000001035 0.000000236 33 1 0.000000833 0.000000243 0.000000688 34 1 -0.000000153 -0.000000292 0.000000112 35 1 -0.000000029 0.000000880 0.000000314 36 1 -0.000000068 0.000000071 0.000000030 37 1 0.000000011 -0.000000610 -0.000000172 38 1 -0.000000088 -0.000001281 -0.000000537 39 1 -0.000000571 -0.000001266 -0.000000926 40 1 -0.000000438 -0.000000563 -0.000000607 41 1 -0.000000272 0.000000147 -0.000000114 42 1 -0.000000053 0.000001132 0.000000417 43 1 0.000000246 0.000001394 0.000000715 44 1 0.000000541 0.000000467 0.000000615 45 1 0.000000491 0.000000025 0.000000370 46 1 -0.000000663 0.000000546 -0.000000289 47 1 -0.000000662 0.000000987 -0.000000119 48 1 -0.000000555 0.000000987 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 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 0.000000311 RMS 0.000000062 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= 1.06D-10 DEPred=-3.14D-11 R=-3.39D+00 Trust test=-3.39D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 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 --- 0.00175 0.00300 0.00325 0.00417 0.00713 Eigenvalues --- 0.00817 0.00955 0.01157 0.01357 0.01630 Eigenvalues --- 0.01805 0.01898 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02221 0.02237 Eigenvalues --- 0.02243 0.02262 0.02267 0.02301 0.02425 Eigenvalues --- 0.02492 0.02507 0.03248 0.04587 0.04693 Eigenvalues --- 0.04930 0.05124 0.05432 0.05551 0.05608 Eigenvalues --- 0.05756 0.05921 0.06636 0.06871 0.07234 Eigenvalues --- 0.07403 0.08541 0.08585 0.09735 0.12702 Eigenvalues --- 0.14995 0.15546 0.15737 0.15887 0.15954 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16012 0.16048 0.16134 0.16798 0.18280 Eigenvalues --- 0.18933 0.19610 0.20747 0.22009 0.22167 Eigenvalues --- 0.22498 0.22908 0.23266 0.23377 0.23957 Eigenvalues --- 0.24432 0.24633 0.24862 0.24974 0.25012 Eigenvalues --- 0.25146 0.25261 0.25776 0.25915 0.27307 Eigenvalues --- 0.27788 0.29423 0.29795 0.30631 0.31554 Eigenvalues --- 0.32840 0.33624 0.34451 0.34518 0.34560 Eigenvalues --- 0.34662 0.34743 0.34809 0.35296 0.35366 Eigenvalues --- 0.35419 0.35473 0.35475 0.35493 0.35513 Eigenvalues --- 0.35776 0.35853 0.35968 0.36486 0.36754 Eigenvalues --- 0.40319 0.40330 0.41010 0.41834 0.42430 Eigenvalues --- 0.43012 0.44366 0.45511 0.45990 0.46699 Eigenvalues --- 0.46873 0.46967 0.47507 0.47681 0.48022 Eigenvalues --- 0.48091 0.48746 0.49386 0.51806 0.52429 Eigenvalues --- 0.53018 0.54212 0.54843 0.56959 0.59569 Eigenvalues --- 0.63155 0.68270 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.62883717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75126508D-03 Quartic linear search produced a step of -0.91277. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 -0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 -0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 -0.00000 0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 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1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11185 0.00000 -0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A17 1.85926 -0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 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0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A62 2.09977 -0.00000 -0.00000 0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 0.00000 2.08291 A65 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 -0.00000 0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 -0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 0.00000 2.10178 A72 2.06980 0.00000 -0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 -0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 -0.00000 0.00000 2.06232 A76 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0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.682646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976639 6.695400 2 9 0 -1.994764 10.815127 2.800205 3 9 0 2.386998 9.360145 -0.036057 4 8 0 1.081039 8.426397 4.479610 5 7 0 1.111820 11.204083 5.090513 6 7 0 2.122455 10.931604 5.940771 7 7 0 2.691245 12.623086 4.552807 8 7 0 -0.489715 7.380867 6.490456 9 7 0 3.765515 4.212367 11.970401 10 6 0 3.042672 11.807312 5.578959 11 6 0 1.467951 12.209524 4.271973 12 6 0 -0.110353 10.433931 5.116185 13 6 0 -0.055255 9.193683 4.184243 14 6 0 -1.352894 8.342841 4.379038 15 6 0 -1.366124 7.118931 3.456159 16 6 0 -1.476018 7.894200 5.808479 17 6 0 -2.183955 7.277383 8.050526 18 6 0 -0.864687 7.031806 7.769193 19 6 0 2.980419 4.692440 11.260114 20 6 0 0.122879 6.437198 8.679389 21 6 0 -0.115399 6.360269 10.059255 22 6 0 0.815449 5.786624 10.908692 23 6 0 2.015176 5.282144 10.387289 24 6 0 2.268710 5.360211 9.011605 25 6 0 1.328079 5.933221 8.170889 26 6 0 0.068979 9.646645 2.734862 27 6 0 1.185378 9.289434 1.978297 28 6 0 1.299921 9.719915 0.665792 29 6 0 0.336114 10.505723 0.054412 30 6 0 -0.782375 10.869064 0.796874 31 6 0 -0.895018 10.438598 2.108452 32 1 0 4.000056 11.862267 6.079862 33 1 0 0.813315 12.606017 3.508325 34 1 0 0.898011 7.979857 5.329453 35 1 0 -2.211511 8.977297 4.142468 36 1 0 -2.733949 7.070045 8.957324 37 1 0 -1.029301 6.766920 10.479608 38 1 0 0.623715 5.734079 11.974934 39 1 0 3.197110 4.969607 8.608867 40 1 0 1.518949 5.987362 7.104963 41 1 0 1.958306 8.675426 2.423414 42 1 0 0.459683 10.823436 -0.974745 43 1 0 -1.569166 11.481943 0.371100 44 1 0 -0.941532 11.084422 4.839189 45 1 0 -0.251349 10.109632 6.148700 46 1 0 -0.485227 6.498881 3.638150 47 1 0 -2.260578 6.517136 3.635754 48 1 0 -1.365656 7.427270 2.407817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916290 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634459 4.241108 4.792564 0.000000 5 N 5.441347 3.879132 5.595347 2.844237 0.000000 6 N 5.931118 5.179595 6.185624 3.081492 1.348542 7 N 7.626754 5.319681 5.638885 4.495589 2.190270 8 N 2.553703 5.260919 7.401918 2.757517 4.375127 9 N 9.342814 12.683444 13.136018 9.004244 10.161645 10 C 7.211543 5.837951 6.160109 4.060438 2.081023 11 C 6.590656 4.012585 5.246211 3.808525 1.344526 12 C 4.083899 3.009997 5.825408 2.419676 1.444818 13 C 4.031214 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437443 3.842879 15 C 3.712558 3.806222 5.595045 2.957284 5.049731 16 C 1.734629 4.225000 7.157547 2.930472 4.262359 17 C 1.713050 6.333822 9.519681 4.973114 5.919694 18 C 2.540642 6.346765 8.770207 4.068425 5.337583 19 C 8.183176 11.567619 12.236957 7.970277 9.162812 20 C 3.979681 7.629907 9.467251 4.744799 6.048241 21 C 4.695255 8.721903 10.824813 6.069002 7.046772 22 C 6.069253 9.946391 11.620127 6.955000 7.955369 23 C 6.759238 10.210650 11.198861 6.757189 7.996327 24 C 6.292594 9.301333 9.893111 5.599199 7.131913 25 C 4.977817 7.982389 8.956511 4.461221 6.108802 26 C 5.260859 2.372478 3.623988 2.357417 3.010353 27 C 6.418395 3.621682 2.346596 2.648072 3.654748 28 C 7.588167 4.075556 1.343042 4.033151 4.670791 29 C 7.835362 3.614983 2.350884 4.945795 5.143126 30 C 6.922450 2.342249 3.607704 4.795986 4.704843 31 C 5.602142 1.352677 4.066154 3.684582 3.675059 32 H 7.998858 6.913069 6.801988 4.784001 3.123128 33 H 6.772023 3.405000 5.057154 4.299336 2.134911 34 H 4.096907 4.775353 5.736808 0.977307 3.240129 35 H 2.843544 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244457 10.599507 6.036865 6.843423 37 H 4.419113 8.734606 11.356722 6.573231 7.301723 38 H 6.765920 10.809678 12.669705 7.977318 8.806500 39 H 7.118199 9.739929 9.729739 5.786010 7.456268 40 H 4.921999 7.361007 7.945020 3.610143 5.606954 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869062 4.502735 2.595553 5.990148 6.112081 43 H 7.364158 2.554668 4.507664 5.765397 5.434865 44 H 4.146823 2.310686 6.149818 3.359343 2.072134 45 H 3.494225 3.840526 6.765635 2.719264 2.043480 46 H 4.204430 4.648745 5.471408 2.622321 5.176760 47 H 3.462234 4.386516 6.569996 3.940022 5.954566 48 H 4.608841 3.468042 4.877595 3.358110 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442220 6.430696 0.000000 9 N 9.176286 11.265654 7.627330 0.000000 10 C 1.320823 1.357194 5.736027 9.952699 0.000000 11 C 2.201441 1.321495 5.663043 11.335745 2.085602 12 C 2.431676 3.599826 3.369530 10.035461 3.470145 13 C 3.293657 4.409071 2.965413 10.001802 4.286425 14 C 4.606382 5.891160 2.475592 10.044287 5.723930 15 C 5.734104 6.925359 3.169174 10.357323 6.776775 16 C 4.710873 6.426909 1.304377 8.888130 5.981947 17 C 6.029060 8.036054 2.305424 7.756026 7.344831 18 C 5.241618 7.365610 1.377540 6.858437 6.547522 19 C 8.243706 10.390705 6.482215 1.162477 9.104988 20 C 5.630099 7.867045 2.461140 5.389752 6.853903 21 C 6.547290 8.798926 3.730692 4.829850 7.727661 22 C 7.270442 9.521193 4.875025 3.508333 8.343577 23 C 7.190232 9.401473 5.085708 2.591207 8.170288 24 C 6.363319 8.532805 4.248311 3.508910 7.344875 25 C 5.530668 7.726774 2.867736 4.831017 6.645516 26 C 4.018175 4.363532 4.421580 11.335384 4.647604 27 C 4.390448 4.473140 5.177658 11.501124 4.770117 28 C 5.474500 5.047085 6.526917 12.814305 5.615480 29 C 6.166167 5.501402 7.202040 13.905320 6.288101 30 C 5.907759 5.408296 6.683565 13.778339 6.195130 31 C 4.902536 4.858821 5.358726 12.559640 5.424316 32 H 2.100207 2.150286 6.356853 9.657869 1.081900 33 H 3.230216 2.148920 6.155744 12.279070 3.145710 34 H 3.253579 5.037702 1.905912 8.155903 4.394455 35 H 5.082959 6.123494 3.320575 10.941021 6.138317 36 H 6.898977 8.925737 3.349423 7.712845 8.199049 37 H 6.919480 9.124918 4.072029 5.633689 8.124216 38 H 8.103802 10.335428 5.833621 3.490922 9.145710 39 H 6.619594 8.676593 4.888202 3.492335 7.480535 40 H 5.115182 7.205596 2.520754 5.645366 6.206629 41 H 4.181995 4.544836 4.920316 10.692514 4.576245 42 H 7.113429 6.226752 8.275377 14.906762 7.112727 43 H 6.704638 6.077827 7.445170 14.691812 6.963958 44 H 3.259579 3.955575 4.080091 10.965200 4.116275 45 H 2.520677 4.186070 2.760394 9.208970 3.749306 46 H 5.634811 6.959344 2.985560 9.629297 6.662751 47 H 6.634124 7.914807 3.468618 10.540023 7.738635 48 H 6.076927 6.932239 4.175808 11.318460 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883168 3.914316 2.559899 1.532918 0.000000 16 C 5.445165 2.965560 2.519001 1.503242 2.479219 17 C 7.206934 4.782675 4.811623 3.912248 4.669279 18 C 6.669371 4.379717 4.263890 3.667466 4.342959 19 C 10.374403 8.959099 8.918770 8.913598 9.256458 20 C 7.386087 5.359542 5.276009 4.929746 5.473940 21 C 8.379345 6.405364 6.522854 6.142219 6.763192 22 C 9.258804 7.483829 7.588438 7.339777 7.878740 23 C 9.256627 7.670940 7.620013 7.537296 7.927644 24 C 8.367701 6.824724 6.587848 6.593388 6.867903 25 C 7.390068 5.626428 5.332689 5.231827 5.558176 26 C 3.299725 2.514494 1.523586 2.534747 2.994850 27 C 3.723939 3.582616 2.532694 3.619727 3.661327 28 C 4.385307 4.722784 3.806957 4.766755 4.653929 29 C 4.687410 5.081933 4.350877 5.121836 5.093118 30 C 4.351679 4.392881 3.848360 4.420317 4.634227 31 C 3.660686 3.108405 2.562015 3.123685 3.613647 32 H 3.130592 4.456936 5.211551 6.628215 7.627512 33 H 1.081163 2.855930 3.585428 4.860583 5.904302 34 H 4.396951 2.661721 1.921873 2.470145 3.062145 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125437 5.740499 5.870906 4.948538 5.668876 37 H 8.625135 6.561840 6.816859 6.309136 7.040327 38 H 10.098502 8.346850 8.551300 8.271049 8.857020 39 H 8.614816 7.279902 6.928059 7.069137 7.210624 40 H 6.836939 5.136325 4.614024 4.607214 4.787260 41 H 4.018391 3.823965 2.724617 3.859938 3.813275 42 H 5.519592 6.129934 5.434742 6.172664 6.057213 43 H 4.997025 5.073687 4.697672 5.095518 5.347400 44 H 2.719044 1.091203 2.188454 2.810200 4.221157 45 H 3.299643 1.091392 2.176351 2.732518 4.175739 46 H 6.068615 4.220159 2.782994 2.168398 1.092502 47 H 6.834470 4.707061 3.511153 2.170152 1.092914 48 H 5.862965 4.236869 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607129 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719463 3.025726 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203282 4.267242 1.428730 2.798546 24 C 5.541128 4.942211 3.762445 2.451172 2.423810 25 C 4.158050 3.762399 2.485251 3.716595 1.401809 26 C 3.860725 6.240625 5.749226 10.281078 6.755801 27 C 4.868264 7.229988 6.544778 10.512214 7.359944 28 C 6.122605 8.522772 7.897452 11.846486 8.739530 29 C 6.573672 8.983918 8.545634 12.897844 9.538794 30 C 5.869169 8.214625 7.958929 12.719619 9.088177 31 C 4.527882 6.852947 6.606900 11.479994 7.760446 32 H 6.768057 7.946488 7.060660 8.903993 7.156914 33 H 5.721273 7.616400 7.214049 11.287660 8.079042 34 H 2.423390 4.170879 3.155667 7.093397 3.768647 35 H 2.118877 4.261852 4.330358 9.796787 5.699573 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825947 2.737561 2.728299 4.581540 2.162643 38 H 6.862957 5.066141 4.646256 2.673955 3.406734 39 H 6.183328 5.881619 4.632053 2.674489 3.407300 40 H 3.779779 4.033577 2.685849 4.591079 2.151785 41 H 4.885034 7.125815 6.264832 9.746597 6.893161 42 H 7.638029 10.050812 9.622206 13.915280 10.609185 43 H 6.515033 8.776666 8.662089 13.614944 9.866110 44 H 3.376790 5.133210 5.001452 9.872559 6.121829 45 H 2.554154 3.920911 3.532024 8.118919 4.475623 46 H 2.763858 4.791744 4.182525 8.565528 5.078158 47 H 2.689344 4.480408 4.393030 9.430187 5.579024 48 H 3.434342 5.703705 5.399233 10.233809 6.521395 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414937 2.789237 2.410069 1.385615 0.000000 26 C 8.030006 9.070197 9.021984 7.912637 6.702629 27 C 8.693326 9.599920 9.351903 8.128949 7.045050 28 C 10.076085 10.982827 10.710411 9.465630 8.406327 29 C 10.839075 11.845466 11.699290 10.509164 9.368510 30 C 10.323071 11.429484 11.446223 10.350767 9.121001 31 C 8.969718 10.100039 10.178280 9.135245 7.873609 32 H 7.940058 8.388848 8.111208 7.339578 6.831211 33 H 9.098712 10.063277 10.119473 9.214443 8.156635 34 H 5.101088 5.995415 5.840156 4.722245 3.528093 35 H 6.800801 8.069986 8.397430 7.540834 6.166302 36 H 2.928283 4.248909 5.272151 5.287066 4.290794 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244166 9.036107 8.656841 7.381819 6.399245 42 H 11.916364 12.911705 12.736612 11.525909 10.407254 43 H 11.054652 12.213267 12.312963 11.263357 10.000953 44 H 7.088668 8.245757 8.555114 7.776972 6.541119 45 H 5.419285 6.517973 6.812298 6.091298 4.901658 46 H 6.433240 7.420232 7.299544 6.144489 4.914649 47 H 6.774051 7.930398 8.086439 7.124092 5.812647 48 H 7.825992 8.928259 8.927686 7.816096 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617061 5.600421 6.418142 7.181277 7.195003 33 H 3.148041 3.671395 4.079995 4.070439 3.593772 34 H 3.193333 3.609406 4.993902 5.875524 5.631650 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294814 8.306241 9.593926 10.024521 9.210545 37 H 8.335474 9.140031 10.509826 11.159199 10.518741 38 H 10.049619 10.624912 12.010031 12.843292 12.381203 39 H 8.134115 8.165318 9.447602 10.583600 10.567267 40 H 5.881373 6.107180 7.445995 8.457243 8.301752 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732518 5.438066 5.221077 47 H 4.004031 4.723072 5.635212 5.956312 5.402185 48 H 2.662848 3.187462 3.923796 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462251 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025824 4.972427 0.000000 35 H 2.829448 7.117592 4.766478 3.474615 0.000000 36 H 7.850851 8.751686 8.539418 5.213477 5.205131 37 H 9.141964 8.403259 9.278420 5.631150 6.814891 38 H 11.035693 9.149112 10.906097 7.020056 8.938932 39 H 9.429251 7.385753 9.487505 5.010192 8.078582 40 H 7.113779 6.459198 7.565733 2.740080 5.624271 41 H 3.368893 5.262538 4.235278 3.170662 4.520359 42 H 3.389605 7.961212 4.837413 6.929717 6.060476 43 H 2.135752 7.984413 4.096576 6.552620 4.572644 44 H 2.806452 5.153990 2.676927 3.641785 2.556998 45 H 4.104404 4.599012 3.786426 2.555021 3.024796 46 H 4.246089 7.405784 6.245012 2.639535 3.062179 47 H 4.424395 8.587178 6.821988 3.871028 2.512282 48 H 3.062550 7.870450 5.725246 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305441 0.000000 38 H 4.707938 2.456669 0.000000 39 H 6.301645 4.959088 4.305484 0.000000 40 H 4.763463 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801730 10.082866 7.316253 5.416236 42 H 11.087526 12.242328 13.914836 11.558825 9.475829 43 H 9.723415 11.167132 13.133759 11.532073 9.223437 44 H 6.023871 7.103721 9.055111 8.290344 6.096533 45 H 4.826050 5.525912 7.338679 6.660642 4.587102 46 H 5.803154 6.868290 8.444918 6.372308 4.036974 47 H 5.371117 6.958216 8.858569 7.544074 5.157605 48 H 6.700439 8.105740 9.917370 8.081582 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490528 6.393233 6.056356 4.762131 4.403985 47 H 4.891520 6.870279 5.982084 4.903900 4.822647 48 H 3.550614 5.129086 4.542026 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303377 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599268746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= -0.000014 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000074 -0.000002 0.000013 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3050 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000092 0.000000554 0.000000244 2 9 0.000000334 0.000001053 0.000000663 3 9 -0.000000332 0.000000478 -0.000000046 4 8 -0.000000083 0.000000014 -0.000000178 5 7 0.000000555 -0.000000209 0.000000366 6 7 0.000000743 -0.000000578 0.000000342 7 7 0.000000899 -0.000000524 0.000000581 8 7 -0.000000023 0.000000088 -0.000000128 9 7 -0.000000431 -0.000002050 -0.000001103 10 6 0.000000851 -0.000000597 0.000000255 11 6 0.000000878 0.000000069 0.000000536 12 6 0.000000385 0.000000184 0.000000372 13 6 0.000000107 0.000000343 0.000000212 14 6 -0.000000167 0.000000498 0.000000121 15 6 -0.000000517 0.000000865 -0.000000075 16 6 -0.000000345 0.000000532 0.000000076 17 6 -0.000000155 0.000000063 -0.000000035 18 6 -0.000000173 -0.000000029 -0.000000115 19 6 -0.000000507 -0.000001641 -0.000001057 20 6 -0.000000199 -0.000000573 -0.000000383 21 6 -0.000000036 -0.000000583 -0.000000276 22 6 -0.000000080 -0.000001191 -0.000000566 23 6 -0.000000320 -0.000001324 -0.000000716 24 6 -0.000000439 -0.000001101 -0.000000686 25 6 -0.000000419 -0.000000909 -0.000000595 26 6 -0.000000010 0.000000555 0.000000248 27 6 -0.000000096 0.000000404 0.000000029 28 6 -0.000000186 0.000000660 0.000000086 29 6 -0.000000001 0.000000966 0.000000372 30 6 0.000000147 0.000001126 0.000000551 31 6 0.000000084 0.000000948 0.000000419 32 1 0.000000860 -0.000001046 0.000000242 33 1 0.000000837 0.000000220 0.000000696 34 1 -0.000000144 -0.000000204 -0.000000038 35 1 -0.000000024 0.000000867 0.000000316 36 1 -0.000000045 0.000000059 0.000000021 37 1 0.000000034 -0.000000570 -0.000000193 38 1 -0.000000082 -0.000001259 -0.000000556 39 1 -0.000000594 -0.000001270 -0.000000924 40 1 -0.000000461 -0.000000564 -0.000000599 41 1 -0.000000266 0.000000139 -0.000000115 42 1 -0.000000049 0.000001134 0.000000414 43 1 0.000000250 0.000001398 0.000000725 44 1 0.000000553 0.000000436 0.000000589 45 1 0.000000466 0.000000054 0.000000355 46 1 -0.000000665 0.000000535 -0.000000282 47 1 -0.000000667 0.000000993 -0.000000114 48 1 -0.000000558 0.000000985 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000191 RMS 0.000000043 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -2.41D-11 DEPred=-1.68D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 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 --- 0.00179 0.00295 0.00324 0.00415 0.00708 Eigenvalues --- 0.00818 0.00952 0.01162 0.01349 0.01631 Eigenvalues --- 0.01804 0.01901 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02301 0.02426 Eigenvalues --- 0.02492 0.02507 0.03248 0.04593 0.04690 Eigenvalues --- 0.04933 0.05127 0.05434 0.05551 0.05607 Eigenvalues --- 0.05783 0.05922 0.06641 0.06871 0.07230 Eigenvalues --- 0.07404 0.08553 0.08587 0.09744 0.12696 Eigenvalues --- 0.14958 0.15554 0.15744 0.15892 0.15955 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16013 0.16049 0.16135 0.16786 0.18308 Eigenvalues --- 0.18941 0.19630 0.20793 0.22011 0.22173 Eigenvalues --- 0.22494 0.22908 0.23270 0.23380 0.23957 Eigenvalues --- 0.24439 0.24636 0.24866 0.24971 0.25014 Eigenvalues --- 0.25157 0.25273 0.25771 0.25920 0.27313 Eigenvalues --- 0.27787 0.29424 0.29791 0.30619 0.31563 Eigenvalues --- 0.32795 0.33637 0.34452 0.34517 0.34559 Eigenvalues --- 0.34664 0.34752 0.34813 0.35291 0.35360 Eigenvalues --- 0.35419 0.35472 0.35476 0.35495 0.35512 Eigenvalues --- 0.35771 0.35852 0.35969 0.36491 0.36783 Eigenvalues --- 0.40307 0.40337 0.40977 0.41839 0.42434 Eigenvalues --- 0.43009 0.44384 0.45510 0.46006 0.46697 Eigenvalues --- 0.46873 0.46967 0.47508 0.47687 0.48028 Eigenvalues --- 0.48092 0.48710 0.49391 0.51823 0.52437 Eigenvalues --- 0.52993 0.54185 0.54866 0.56936 0.59567 Eigenvalues --- 0.63086 0.68295 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.15848641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79241268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.648380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976584 6.695379 2 9 0 -1.994760 10.815139 2.800215 3 9 0 2.386989 9.360147 -0.036060 4 8 0 1.081035 8.426390 4.479607 5 7 0 1.111827 11.204072 5.090522 6 7 0 2.122461 10.931584 5.940778 7 7 0 2.691259 12.623069 4.552819 8 7 0 -0.489715 7.380873 6.490454 9 7 0 3.765527 4.212415 11.970412 10 6 0 3.042683 11.807289 5.578968 11 6 0 1.467963 12.209514 4.271984 12 6 0 -0.110350 10.433926 5.116191 13 6 0 -0.055257 9.193681 4.184244 14 6 0 -1.352898 8.342842 4.379035 15 6 0 -1.366131 7.118938 3.456147 16 6 0 -1.476024 7.894191 5.808472 17 6 0 -2.183970 7.277331 8.050505 18 6 0 -0.864692 7.031791 7.769183 19 6 0 2.980428 4.692478 11.260122 20 6 0 0.122878 6.437197 8.679384 21 6 0 -0.115388 6.360302 10.059254 22 6 0 0.815462 5.786668 10.908695 23 6 0 2.015181 5.282169 10.387293 24 6 0 2.268704 5.360204 9.011604 25 6 0 1.328070 5.933201 8.170884 26 6 0 0.068977 9.646648 2.734865 27 6 0 1.185374 9.289435 1.978296 28 6 0 1.299916 9.719921 0.665793 29 6 0 0.336112 10.505735 0.054417 30 6 0 -0.782374 10.869079 0.796883 31 6 0 -0.895017 10.438608 2.108459 32 1 0 4.000067 11.862236 6.079871 33 1 0 0.813328 12.606013 3.508338 34 1 0 0.898009 7.979853 5.329452 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733968 7.069965 8.957294 37 1 0 -1.029282 6.766972 10.479605 38 1 0 0.623738 5.734150 11.974941 39 1 0 3.197099 4.969585 8.608868 40 1 0 1.518931 5.987318 7.104955 41 1 0 1.958299 8.675421 2.423410 42 1 0 0.459680 10.823451 -0.974739 43 1 0 -1.569164 11.481963 0.371112 44 1 0 -0.941526 11.084421 4.839196 45 1 0 -0.251347 10.109624 6.148704 46 1 0 -0.485235 6.498885 3.638134 47 1 0 -2.260586 6.517144 3.635739 48 1 0 -1.365664 7.427284 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916308 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634467 4.241108 4.792564 0.000000 5 N 5.441382 3.879131 5.595350 2.844236 0.000000 6 N 5.931152 5.179595 6.185627 3.081490 1.348542 7 N 7.626791 5.319682 5.638887 4.495586 2.190270 8 N 2.553703 5.260913 7.401915 2.757511 4.375111 9 N 9.342812 12.683430 13.136015 9.004235 10.161608 10 C 7.211578 5.837950 6.160112 4.060435 2.081023 11 C 6.590692 4.012585 5.246213 3.808523 1.344526 12 C 4.083933 3.009995 5.825409 2.419677 1.444818 13 C 4.031227 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842879 15 C 3.712539 3.806221 5.595037 2.957283 5.049729 16 C 1.734629 4.225001 7.157545 2.930473 4.262363 17 C 1.713050 6.333832 9.519681 4.973119 5.919719 18 C 2.540641 6.346764 8.770205 4.068424 5.337582 19 C 8.183174 11.567606 12.236954 7.970269 9.162778 20 C 3.979680 7.629901 9.467248 4.744795 6.048226 21 C 4.695256 8.721884 10.824802 6.068988 7.046734 22 C 6.069253 9.946372 11.620117 6.954986 7.955327 23 C 6.759236 10.210638 11.198858 6.757182 7.996297 24 C 6.292592 9.301333 9.893117 5.599201 7.131903 25 C 4.977814 7.982393 8.956518 4.461227 6.108803 26 C 5.260869 2.372478 3.623988 2.357417 3.010353 27 C 6.418400 3.621682 2.346596 2.648072 3.654749 28 C 7.588171 4.075556 1.343042 4.033151 4.670793 29 C 7.835368 3.614983 2.350884 4.945795 5.143127 30 C 6.922459 2.342249 3.607705 4.795986 4.704844 31 C 5.602154 1.352677 4.066154 3.684582 3.675058 32 H 7.998892 6.913068 6.801991 4.783997 3.123128 33 H 6.772059 3.405001 5.057154 4.299334 2.134911 34 H 4.096914 4.775353 5.736810 0.977307 3.240122 35 H 2.843549 2.286104 6.225183 3.355301 4.111192 36 H 2.447726 7.244472 10.599508 6.036872 6.843457 37 H 4.419114 8.734577 11.356702 6.573210 7.301672 38 H 6.765922 10.809652 12.669690 7.977299 8.806447 39 H 7.118196 9.739935 9.729753 5.786019 7.456268 40 H 4.921995 7.361023 7.945036 3.610163 5.606977 41 H 6.555303 4.510771 2.588748 2.249345 3.771481 42 H 8.869066 4.502735 2.595553 5.990148 6.112082 43 H 7.364169 2.554668 4.507664 5.765397 5.434865 44 H 4.146862 2.310684 6.149818 3.359343 2.072134 45 H 3.494264 3.840524 6.765637 2.719265 2.043480 46 H 4.204410 4.648744 5.471398 2.622319 5.176757 47 H 3.462203 4.386516 6.569987 3.940022 5.954566 48 H 4.608824 3.468041 4.877587 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430680 0.000000 9 N 9.176241 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952647 0.000000 11 C 2.201441 1.321495 5.663028 11.335704 2.085602 12 C 2.431676 3.599826 3.369517 10.035436 3.470145 13 C 3.293656 4.409070 2.965406 10.001791 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734102 6.925356 3.169185 10.357340 6.776772 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029085 8.036080 2.305424 7.756023 7.344856 18 C 5.241616 7.365608 1.377539 6.858436 6.547519 19 C 8.243663 10.390660 6.482214 1.162477 9.104940 20 C 5.630080 7.867027 2.461139 5.389751 6.853883 21 C 6.547246 8.798883 3.730686 4.829850 7.727615 22 C 7.270393 9.521142 4.875021 3.508333 8.343523 23 C 7.190195 9.401435 5.085707 2.591207 8.170247 24 C 6.363304 8.532791 4.248315 3.508909 7.344858 25 C 5.530666 7.726772 2.867742 4.831016 6.645512 26 C 4.018175 4.363531 4.421575 11.335374 4.647603 27 C 4.390449 4.473140 5.177654 11.501117 4.770118 28 C 5.474502 5.047086 6.526913 12.814300 5.615481 29 C 6.166168 5.501404 7.202036 13.905312 6.288102 30 C 5.907760 5.408296 6.683561 13.778329 6.195130 31 C 4.902536 4.858821 5.358721 12.559629 5.424316 32 H 2.100207 2.150286 6.356834 9.657808 1.081900 33 H 3.230216 2.148920 6.155731 12.279033 3.145710 34 H 3.253570 5.037693 1.905907 8.155894 4.394445 35 H 5.082959 6.123495 3.320574 10.941018 6.138317 36 H 6.899013 8.925775 3.349423 7.712841 8.199087 37 H 6.919424 9.124861 4.072018 5.633691 8.124157 38 H 8.103741 10.335363 5.833616 3.490921 9.145642 39 H 6.619591 8.676590 4.888209 3.492334 7.480530 40 H 5.115205 7.205618 2.520767 5.645366 6.206651 41 H 4.181996 4.544836 4.920312 10.692509 4.576246 42 H 7.113431 6.226754 8.275373 14.906756 7.112729 43 H 6.704638 6.077828 7.445166 14.691801 6.963959 44 H 3.259579 3.955576 4.080080 10.965175 4.116276 45 H 2.520678 4.186071 2.760379 9.208943 3.749307 46 H 5.634808 6.959338 2.985574 9.629319 6.662747 47 H 6.634123 7.914804 3.468632 10.540047 7.738633 48 H 6.076924 6.932235 4.175816 11.318477 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379814 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883166 3.914316 2.559897 1.532918 0.000000 16 C 5.445169 2.965564 2.519002 1.503242 2.479219 17 C 7.206959 4.782697 4.811631 3.912249 4.669269 18 C 6.669370 4.379717 4.263888 3.667466 4.342961 19 C 10.374366 8.959075 8.918759 8.913598 9.256474 20 C 7.386072 5.359531 5.276004 4.929746 5.473949 21 C 8.379306 6.405334 6.522836 6.142213 6.763202 22 C 9.258760 7.483798 7.588421 7.339773 7.878754 23 C 9.256596 7.670919 7.620004 7.537296 7.927659 24 C 8.367690 6.824719 6.587848 6.593393 6.867916 25 C 7.390067 5.626431 5.332694 5.231833 5.558186 26 C 3.299724 2.514494 1.523586 2.534746 2.994846 27 C 3.723940 3.582617 2.532694 3.619725 3.661321 28 C 4.385309 4.722785 3.806957 4.766753 4.653922 29 C 4.687411 5.081933 4.350877 5.121834 5.093112 30 C 4.351680 4.392881 3.848360 4.420315 4.634222 31 C 3.660686 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081162 2.855930 3.585428 4.860584 5.904299 34 H 4.396944 2.661717 1.921873 2.470149 3.062152 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125474 5.740530 5.870918 4.948538 5.668862 37 H 8.625083 6.561798 6.816833 6.309124 7.040334 38 H 10.098445 8.346809 8.551277 8.271043 8.857034 39 H 8.614815 7.279906 6.928066 7.069145 7.210639 40 H 6.836961 5.136346 4.614042 4.607226 4.787269 41 H 4.018391 3.823966 2.724617 3.859936 3.813269 42 H 5.519593 6.129934 5.434742 6.172662 6.057207 43 H 4.997026 5.073686 4.697672 5.095517 5.347396 44 H 2.719044 1.091203 2.188455 2.810202 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068610 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240631 5.749224 10.281069 6.755797 27 C 4.868263 7.229990 6.544776 10.512208 7.359941 28 C 6.122604 8.522774 7.897450 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897837 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852954 6.606899 11.479984 7.760441 32 H 6.768059 7.946513 7.060656 8.903938 7.156893 33 H 5.721277 7.616425 7.214049 11.287627 8.079029 34 H 2.423392 4.170883 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825938 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885032 7.125816 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776673 8.662088 13.614934 9.866105 44 H 3.376796 5.133236 5.001454 9.872536 6.121820 45 H 2.554160 3.920939 3.532025 8.118894 4.475611 46 H 2.763857 4.791732 4.182528 8.565549 5.078169 47 H 2.689343 4.480392 4.393033 9.430210 5.579036 48 H 3.434341 5.703696 5.399235 10.233824 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029990 9.070181 9.021976 7.912639 6.702635 27 C 8.693312 9.599908 9.351897 8.128953 7.045056 28 C 10.076072 10.982814 10.710406 9.465635 8.406333 29 C 10.839061 11.845451 11.699284 10.509168 9.368516 30 C 10.323055 11.429468 11.446215 10.350770 9.121007 31 C 8.969701 10.100022 10.178271 9.135247 7.873615 32 H 7.940009 8.388789 8.111162 7.339557 6.831205 33 H 9.098676 10.063237 10.119444 9.214434 8.156636 34 H 5.101074 5.995401 5.840148 4.722247 3.528098 35 H 6.800793 8.069978 8.397427 7.540837 6.166306 36 H 2.928293 4.248914 5.272147 5.287056 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244154 9.036096 8.656837 7.381824 6.399252 42 H 11.916350 12.911691 12.736607 11.525914 10.407260 43 H 11.054635 12.213250 12.312954 11.263359 10.000958 44 H 7.088639 8.245727 8.555094 7.776968 6.541122 45 H 5.419252 6.517940 6.812276 6.091292 4.901660 46 H 6.433256 7.420251 7.299563 6.144507 4.914662 47 H 6.774070 7.930420 8.086459 7.124107 5.812657 48 H 7.826000 8.928271 8.927699 7.816110 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617060 5.600422 6.418144 7.181278 7.195003 33 H 3.148040 3.671394 4.079995 4.070439 3.593772 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294822 8.306245 9.593930 10.024527 9.210554 37 H 8.335449 9.140009 10.509804 11.159175 10.518715 38 H 10.049598 10.624894 12.010013 12.843272 12.381181 39 H 8.134124 8.165330 9.447615 10.583611 10.567277 40 H 5.881390 6.107197 7.446012 8.457259 8.301769 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051173 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732509 5.438059 5.221072 47 H 4.004028 4.723066 5.635205 5.956305 5.402181 48 H 2.662844 3.187456 3.923788 4.232180 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462251 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431164 5.025813 4.972421 0.000000 35 H 2.829447 7.117592 4.766480 3.474617 0.000000 36 H 7.850862 8.751724 8.539453 5.213482 5.205136 37 H 9.141937 8.403198 9.278371 5.631129 6.814875 38 H 11.035670 9.149038 10.906044 7.020038 8.938921 39 H 9.429260 7.385745 9.487507 5.010199 8.078589 40 H 7.113796 6.459218 7.565754 2.740101 5.624282 41 H 3.368893 5.262539 4.235278 3.170663 4.520358 42 H 3.389605 7.961214 4.837414 6.929718 6.060475 43 H 2.135752 7.984414 4.096577 6.552621 4.572644 44 H 2.806450 5.153991 2.676927 3.641783 2.557000 45 H 4.104403 4.599012 3.786426 2.555018 3.024795 46 H 4.246085 7.405778 6.245007 2.639543 3.062179 47 H 4.424392 8.587175 6.821987 3.871034 2.512282 48 H 3.062546 7.870446 5.725243 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456670 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763448 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801710 10.082850 7.316265 5.416254 42 H 11.087530 12.242305 13.914816 11.558837 9.475845 43 H 9.723426 11.167105 13.133736 11.532083 9.223453 44 H 6.023906 7.103681 9.055071 8.290348 6.096554 45 H 4.826086 5.525867 7.338636 6.660644 4.587123 46 H 5.803137 6.868303 8.444939 6.372326 4.036983 47 H 5.371094 6.958234 8.858594 7.544088 5.157608 48 H 6.700426 8.105744 9.917382 8.081598 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986094 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490519 6.393225 6.056352 4.762131 4.403987 47 H 4.891513 6.870272 5.982080 4.903902 4.822649 48 H 3.550608 5.129079 4.542022 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601296283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000052 -0.000006 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000006 0.000000646 0.000000239 2 9 0.000000296 0.000001073 0.000000627 3 9 -0.000000331 0.000000507 -0.000000039 4 8 -0.000000149 -0.000000004 -0.000000045 5 7 0.000000651 -0.000000069 0.000000376 6 7 0.000000656 -0.000000541 0.000000290 7 7 0.000000882 -0.000000396 0.000000466 8 7 -0.000000236 0.000000049 -0.000000162 9 7 -0.000000468 -0.000002034 -0.000001137 10 6 0.000000795 -0.000000750 0.000000367 11 6 0.000000826 -0.000000060 0.000000570 12 6 0.000000483 0.000000114 0.000000408 13 6 0.000000078 0.000000383 0.000000159 14 6 -0.000000156 0.000000637 0.000000171 15 6 -0.000000554 0.000000739 -0.000000093 16 6 -0.000000127 0.000000268 0.000000005 17 6 -0.000000046 0.000000184 0.000000022 18 6 -0.000000152 -0.000000202 -0.000000137 19 6 -0.000000340 -0.000001742 -0.000000893 20 6 -0.000000218 -0.000000508 -0.000000353 21 6 -0.000000096 -0.000000744 -0.000000363 22 6 -0.000000202 -0.000001083 -0.000000554 23 6 -0.000000321 -0.000001325 -0.000000749 24 6 -0.000000465 -0.000001125 -0.000000797 25 6 -0.000000354 -0.000000719 -0.000000571 26 6 0.000000050 0.000000557 0.000000207 27 6 -0.000000169 0.000000434 0.000000071 28 6 -0.000000140 0.000000606 0.000000126 29 6 -0.000000045 0.000000993 0.000000357 30 6 0.000000125 0.000001120 0.000000530 31 6 0.000000190 0.000000908 0.000000474 32 1 0.000000900 -0.000001012 0.000000266 33 1 0.000000841 0.000000233 0.000000706 34 1 -0.000000153 -0.000000064 -0.000000200 35 1 -0.000000004 0.000000868 0.000000332 36 1 -0.000000020 0.000000149 0.000000049 37 1 0.000000040 -0.000000568 -0.000000186 38 1 -0.000000073 -0.000001269 -0.000000527 39 1 -0.000000568 -0.000001286 -0.000000926 40 1 -0.000000471 -0.000000593 -0.000000564 41 1 -0.000000252 0.000000163 -0.000000123 42 1 -0.000000043 0.000001142 0.000000404 43 1 0.000000241 0.000001401 0.000000718 44 1 0.000000600 0.000000420 0.000000580 45 1 0.000000449 0.000000019 0.000000351 46 1 -0.000000695 0.000000540 -0.000000298 47 1 -0.000000677 0.000000968 -0.000000124 48 1 -0.000000569 0.000000969 -0.000000027 ------------------------------------------------------------------- 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 0.000000099 RMS 0.000000022 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= -5.91D-11 DEPred=-1.65D-11 R= 3.59D+00 Trust test= 3.59D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 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 0.00296 0.00324 0.00417 0.00704 Eigenvalues --- 0.00813 0.00956 0.01160 0.01344 0.01631 Eigenvalues --- 0.01804 0.01901 0.02049 0.02074 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02184 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02302 0.02426 Eigenvalues --- 0.02493 0.02506 0.03249 0.04604 0.04689 Eigenvalues --- 0.04934 0.05131 0.05433 0.05552 0.05605 Eigenvalues --- 0.05777 0.05923 0.06646 0.06870 0.07238 Eigenvalues --- 0.07408 0.08556 0.08584 0.09746 0.12696 Eigenvalues --- 0.14946 0.15559 0.15749 0.15894 0.15956 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16013 0.16050 0.16137 0.16783 0.18311 Eigenvalues --- 0.18951 0.19616 0.20808 0.22013 0.22181 Eigenvalues --- 0.22497 0.22908 0.23274 0.23380 0.23959 Eigenvalues --- 0.24443 0.24638 0.24867 0.24970 0.25016 Eigenvalues --- 0.25166 0.25279 0.25771 0.25939 0.27349 Eigenvalues --- 0.27790 0.29427 0.29796 0.30617 0.31571 Eigenvalues --- 0.32797 0.33645 0.34453 0.34519 0.34559 Eigenvalues --- 0.34668 0.34757 0.34815 0.35288 0.35357 Eigenvalues --- 0.35419 0.35473 0.35477 0.35496 0.35514 Eigenvalues --- 0.35766 0.35850 0.35969 0.36496 0.36811 Eigenvalues --- 0.40302 0.40333 0.40977 0.41841 0.42435 Eigenvalues --- 0.43011 0.44390 0.45510 0.45976 0.46693 Eigenvalues --- 0.46898 0.46971 0.47509 0.47695 0.48039 Eigenvalues --- 0.48093 0.48717 0.49369 0.51822 0.52437 Eigenvalues --- 0.52994 0.54162 0.54855 0.56906 0.59578 Eigenvalues --- 0.63069 0.68321 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.32813046D-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= 1.76857071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.00081 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 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.091094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976615 6.695392 2 9 0 -1.994763 10.815130 2.800208 3 9 0 2.386996 9.360146 -0.036057 4 8 0 1.081038 8.426397 4.479611 5 7 0 1.111822 11.204081 5.090516 6 7 0 2.122456 10.931600 5.940772 7 7 0 2.691248 12.623084 4.552811 8 7 0 -0.489714 7.380871 6.490456 9 7 0 3.765517 4.212378 11.970404 10 6 0 3.042675 11.807308 5.578962 11 6 0 1.467953 12.209524 4.271976 12 6 0 -0.110352 10.433931 5.116187 13 6 0 -0.055255 9.193684 4.184245 14 6 0 -1.352895 8.342842 4.379038 15 6 0 -1.366125 7.118934 3.456155 16 6 0 -1.476020 7.894197 5.808477 17 6 0 -2.183961 7.277360 8.050518 18 6 0 -0.864688 7.031800 7.769189 19 6 0 2.980421 4.692449 11.260117 20 6 0 0.122880 6.437198 8.679387 21 6 0 -0.115391 6.360288 10.059256 22 6 0 0.815456 5.786645 10.908694 23 6 0 2.015177 5.282150 10.387290 24 6 0 2.268704 5.360200 9.011604 25 6 0 1.328073 5.933206 8.170887 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185378 9.289435 1.978298 28 6 0 1.299920 9.719917 0.665793 29 6 0 0.336114 10.505725 0.054413 30 6 0 -0.782375 10.869067 0.796876 31 6 0 -0.895018 10.438601 2.108454 32 1 0 4.000059 11.862261 6.079865 33 1 0 0.813318 12.606018 3.508329 34 1 0 0.898011 7.979859 5.329454 35 1 0 -2.211512 8.977299 4.142469 36 1 0 -2.733957 7.070008 8.957311 37 1 0 -1.029287 6.766952 10.479608 38 1 0 0.623729 5.734114 11.974938 39 1 0 3.197100 4.969585 8.608865 40 1 0 1.518937 5.987334 7.104958 41 1 0 1.958305 8.675427 2.423415 42 1 0 0.459682 10.823438 -0.974743 43 1 0 -1.569166 11.481947 0.371103 44 1 0 -0.941531 11.084423 4.839190 45 1 0 -0.251349 10.109632 6.148702 46 1 0 -0.485228 6.498884 3.638145 47 1 0 -2.260579 6.517139 3.635749 48 1 0 -1.365657 7.427276 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441363 3.879132 5.595347 2.844237 0.000000 6 N 5.931134 5.179595 6.185623 3.081491 1.348542 7 N 7.626771 5.319682 5.638887 4.495589 2.190270 8 N 2.553703 5.260916 7.401916 2.757514 4.375121 9 N 9.342813 12.683440 13.136017 9.004241 10.161637 10 C 7.211559 5.837951 6.160109 4.060437 2.081023 11 C 6.590672 4.012586 5.246212 3.808525 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806221 5.595042 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333827 9.519681 4.973116 5.919708 18 C 2.540641 6.346766 8.770206 4.068425 5.337585 19 C 8.183175 11.567616 12.236956 7.970275 9.162805 20 C 3.979681 7.629905 9.467249 4.744797 6.048238 21 C 4.695256 8.721894 10.824806 6.068994 7.046756 22 C 6.069253 9.946383 11.620121 6.954993 7.955353 23 C 6.759236 10.210647 11.198860 6.757187 7.996320 24 C 6.292593 9.301336 9.893115 5.599203 7.131918 25 C 4.977816 7.982394 8.956515 4.461226 6.108811 26 C 5.260864 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835365 3.614983 2.350884 4.945795 5.143127 30 C 6.922454 2.342249 3.607704 4.795986 4.704844 31 C 5.602148 1.352677 4.066154 3.684582 3.675059 32 H 7.998874 6.913069 6.801988 4.784000 3.123128 33 H 6.772040 3.405001 5.057155 4.299336 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240126 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244465 10.599508 6.036869 6.843441 37 H 4.419114 8.734591 11.356710 6.573219 7.301697 38 H 6.765921 10.809667 12.669697 7.977308 8.806478 39 H 7.118197 9.739935 9.729747 5.786018 7.456280 40 H 4.921997 7.361018 7.945029 3.610157 5.606975 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112082 43 H 7.364163 2.554668 4.507664 5.765397 5.434865 44 H 4.146842 2.310685 6.149817 3.359343 2.072134 45 H 3.494243 3.840525 6.765636 2.719265 2.043480 46 H 4.204421 4.648744 5.471404 2.622320 5.176759 47 H 3.462220 4.386515 6.569993 3.940022 5.954566 48 H 4.608834 3.468040 4.877592 3.358110 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430691 0.000000 9 N 9.176276 11.265643 7.627330 0.000000 10 C 1.320823 1.357194 5.736021 9.952688 0.000000 11 C 2.201441 1.321495 5.663038 11.335737 2.085602 12 C 2.431676 3.599826 3.369526 10.035456 3.470145 13 C 3.293656 4.409071 2.965410 10.001799 4.286425 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734103 6.925359 3.169178 10.357328 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029074 8.036068 2.305424 7.756024 7.344845 18 C 5.241620 7.365612 1.377539 6.858436 6.547523 19 C 8.243696 10.390695 6.482215 1.162477 9.104978 20 C 5.630095 7.867041 2.461140 5.389752 6.853899 21 C 6.547272 8.798908 3.730689 4.829850 7.727642 22 C 7.270423 9.521174 4.875023 3.508333 8.343557 23 C 7.190223 9.401464 5.085708 2.591207 8.170279 24 C 6.363324 8.532811 4.248313 3.508909 7.344880 25 C 5.530678 7.726784 2.867739 4.831016 6.645526 26 C 4.018175 4.363532 4.421578 11.335382 4.647604 27 C 4.390447 4.473140 5.177656 11.501122 4.770117 28 C 5.474500 5.047086 6.526915 12.814303 5.615480 29 C 6.166167 5.501404 7.202038 13.905318 6.288102 30 C 5.907760 5.408297 6.683563 13.778336 6.195131 31 C 4.902536 4.858822 5.358724 12.559637 5.424316 32 H 2.100207 2.150286 6.356847 9.657856 1.081900 33 H 3.230217 2.148920 6.155739 12.279062 3.145710 34 H 3.253575 5.037700 1.905909 8.155900 4.394452 35 H 5.082959 6.123494 3.320575 10.941020 6.138317 36 H 6.898996 8.925757 3.349424 7.712842 8.199069 37 H 6.919452 9.124889 4.072023 5.633690 8.124187 38 H 8.103777 10.335401 5.833618 3.490922 9.145682 39 H 6.619607 8.676607 4.888206 3.492335 7.480549 40 H 5.115206 7.205619 2.520761 5.645366 6.206653 41 H 4.181993 4.544836 4.920315 10.692512 4.576244 42 H 7.113429 6.226754 8.275375 14.906760 7.112728 43 H 6.704638 6.077829 7.445168 14.691809 6.963959 44 H 3.259579 3.955575 4.080088 10.965195 4.116275 45 H 2.520678 4.186071 2.760390 9.208965 3.749307 46 H 5.634810 6.959343 2.985565 9.629303 6.662750 47 H 6.634124 7.914806 3.468624 10.540030 7.738635 48 H 6.076925 6.932238 4.175811 11.318465 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883168 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206948 4.782687 4.811627 3.912248 4.669274 18 C 6.669373 4.379719 4.263889 3.667465 4.342959 19 C 10.374395 8.959094 8.918767 8.913598 9.256463 20 C 7.386084 5.359540 5.276007 4.929746 5.473942 21 C 8.379329 6.405351 6.522845 6.142216 6.763196 22 C 9.258788 7.483818 7.588430 7.339775 7.878745 23 C 9.256620 7.670935 7.620011 7.537296 7.927648 24 C 8.367706 6.824729 6.587851 6.593390 6.867906 25 C 7.390076 5.626436 5.332694 5.231830 5.558178 26 C 3.299725 2.514494 1.523586 2.534747 2.994848 27 C 3.723940 3.582616 2.532694 3.619726 3.661325 28 C 4.385309 4.722784 3.806957 4.766754 4.653926 29 C 4.687412 5.081933 4.350877 5.121835 5.093115 30 C 4.351680 4.392881 3.848360 4.420316 4.634223 31 C 3.660687 3.108405 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211550 6.628215 7.627511 33 H 1.081162 2.855930 3.585429 4.860584 5.904301 34 H 4.396949 2.661720 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125456 5.740515 5.870912 4.948538 5.668869 37 H 8.625109 6.561819 6.816845 6.309129 7.040330 38 H 10.098478 8.346833 8.551289 8.271046 8.857025 39 H 8.614828 7.279912 6.928066 7.069141 7.210627 40 H 6.836961 5.136343 4.614036 4.607220 4.787261 41 H 4.018391 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057209 43 H 4.997027 5.073687 4.697672 5.095517 5.347397 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176351 2.732519 4.175740 46 H 6.068614 4.220159 2.782993 2.168398 1.092502 47 H 6.834470 4.707062 3.511153 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749225 10.281075 6.755799 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214629 7.958929 12.719616 9.088175 31 C 4.527882 6.852951 6.606900 11.479992 7.760444 32 H 6.768059 7.946502 7.060661 8.903981 7.156909 33 H 5.721276 7.616413 7.214051 11.287653 8.079040 34 H 2.423391 4.170880 3.155666 7.093395 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673954 3.406733 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609184 43 H 6.515033 8.776670 8.662088 13.614942 9.866108 44 H 3.376794 5.133224 5.001455 9.872555 6.121829 45 H 2.554158 3.920926 3.532027 8.118914 4.475622 46 H 2.763857 4.791737 4.182525 8.565534 5.078161 47 H 2.689343 4.480400 4.393030 9.430194 5.579027 48 H 3.434342 5.703701 5.399233 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070190 9.021981 7.912640 6.702634 27 C 8.693318 9.599914 9.351901 8.128952 7.045054 28 C 10.076078 10.982820 10.710409 9.465634 8.406331 29 C 10.839068 11.845459 11.699288 10.509167 9.368514 30 C 10.323063 11.429477 11.446221 10.350770 9.121005 31 C 8.969710 10.100031 10.178278 9.135248 7.873614 32 H 7.940038 8.388826 8.111198 7.339583 6.831221 33 H 9.098697 10.063262 10.119467 9.214448 8.156643 34 H 5.101080 5.995408 5.840154 4.722249 3.528098 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928288 4.248911 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036101 8.656839 7.381822 6.399250 42 H 11.916357 12.911698 12.736610 11.525912 10.407258 43 H 11.054644 12.213260 12.312961 11.263360 10.000957 44 H 7.088657 8.245747 8.555110 7.776977 6.541127 45 H 5.419271 6.517961 6.812294 6.091303 4.901667 46 H 6.433246 7.420238 7.299549 6.144493 4.914651 47 H 6.774059 7.930406 8.086445 7.124095 5.812647 48 H 7.825995 8.928263 8.927690 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617061 5.600421 6.418143 7.181278 7.195003 33 H 3.148042 3.671396 4.079996 4.070441 3.593774 34 H 3.193333 3.609407 4.993903 5.875525 5.631650 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335461 9.140019 10.509813 11.159186 10.518727 38 H 10.049609 10.624903 12.010021 12.843282 12.381193 39 H 8.134122 8.165326 9.447610 10.583607 10.567274 40 H 5.881384 6.107191 7.446005 8.457252 8.301762 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732514 5.438062 5.221074 47 H 4.004029 4.723070 5.635209 5.956308 5.402182 48 H 2.662846 3.187460 3.923792 4.232183 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462251 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025820 4.972426 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850857 8.751706 8.539436 5.213479 5.205134 37 H 9.141950 8.403228 9.278395 5.631137 6.814883 38 H 11.035682 9.149081 10.906075 7.020046 8.938927 39 H 9.429258 7.385768 9.487518 5.010199 8.078586 40 H 7.113790 6.459222 7.565753 2.740094 5.624276 41 H 3.368892 5.262537 4.235278 3.170663 4.520359 42 H 3.389605 7.961213 4.837416 6.929718 6.060475 43 H 2.135752 7.984414 4.096578 6.552620 4.572643 44 H 2.806451 5.153990 2.676926 3.641784 2.556999 45 H 4.104404 4.599013 3.786426 2.555021 3.024795 46 H 4.246087 7.405783 6.245011 2.639539 3.062179 47 H 4.424392 8.587178 6.821988 3.871031 2.512282 48 H 3.062547 7.870449 5.725245 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801718 10.082857 7.316261 5.416247 42 H 11.087528 12.242315 13.914826 11.558833 9.475838 43 H 9.723421 11.167118 13.133749 11.532080 9.223446 44 H 6.023890 7.103702 9.055095 8.290354 6.096550 45 H 4.826069 5.525889 7.338661 6.660652 4.587121 46 H 5.803145 6.868295 8.444926 6.372312 4.036973 47 H 5.371105 6.958225 8.858579 7.544075 5.157601 48 H 6.700433 8.105741 9.917374 8.081586 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490525 6.393229 6.056353 4.762131 4.403987 47 H 4.891518 6.870275 5.982080 4.903900 4.822649 48 H 3.550613 5.129082 4.542022 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598084483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000029 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3388 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 -0.000000059 0.000000558 0.000000238 2 9 0.000000344 0.000001052 0.000000636 3 9 -0.000000326 0.000000483 -0.000000045 4 8 -0.000000057 -0.000000001 -0.000000190 5 7 0.000000576 -0.000000214 0.000000460 6 7 0.000000641 -0.000000487 0.000000256 7 7 0.000001017 -0.000000447 0.000000573 8 7 -0.000000125 -0.000000063 -0.000000022 9 7 -0.000000454 -0.000002021 -0.000001122 10 6 0.000000817 -0.000000669 0.000000285 11 6 0.000000809 -0.000000071 0.000000590 12 6 0.000000470 0.000000208 0.000000360 13 6 0.000000039 0.000000365 0.000000175 14 6 -0.000000152 0.000000564 0.000000078 15 6 -0.000000534 0.000000825 -0.000000074 16 6 -0.000000169 0.000000471 0.000000112 17 6 -0.000000031 0.000000125 -0.000000041 18 6 -0.000000111 -0.000000049 -0.000000171 19 6 -0.000000302 -0.000001781 -0.000000869 20 6 -0.000000228 -0.000000533 -0.000000395 21 6 -0.000000114 -0.000000707 -0.000000410 22 6 -0.000000184 -0.000001087 -0.000000508 23 6 -0.000000383 -0.000001279 -0.000000792 24 6 -0.000000451 -0.000001126 -0.000000843 25 6 -0.000000436 -0.000000740 -0.000000547 26 6 -0.000000016 0.000000560 0.000000251 27 6 -0.000000082 0.000000390 0.000000017 28 6 -0.000000186 0.000000658 0.000000108 29 6 -0.000000012 0.000000981 0.000000380 30 6 0.000000164 0.000001120 0.000000538 31 6 0.000000053 0.000000969 0.000000433 32 1 0.000000881 -0.000001033 0.000000241 33 1 0.000000797 0.000000255 0.000000665 34 1 -0.000000161 -0.000000199 -0.000000038 35 1 -0.000000022 0.000000889 0.000000320 36 1 -0.000000028 0.000000113 0.000000012 37 1 0.000000062 -0.000000568 -0.000000179 38 1 -0.000000056 -0.000001249 -0.000000517 39 1 -0.000000576 -0.000001294 -0.000000913 40 1 -0.000000472 -0.000000606 -0.000000574 41 1 -0.000000259 0.000000132 -0.000000120 42 1 -0.000000048 0.000001135 0.000000415 43 1 0.000000253 0.000001397 0.000000728 44 1 0.000000546 0.000000440 0.000000593 45 1 0.000000466 0.000000023 0.000000353 46 1 -0.000000662 0.000000533 -0.000000282 47 1 -0.000000674 0.000000986 -0.000000112 48 1 -0.000000564 0.000000991 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 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 0.000000140 RMS 0.000000027 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= -1.36D-11 DEPred=-4.09D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 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 0.00294 0.00324 0.00415 0.00699 Eigenvalues --- 0.00815 0.00954 0.01157 0.01345 0.01631 Eigenvalues --- 0.01805 0.01903 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02184 0.02184 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02424 Eigenvalues --- 0.02492 0.02508 0.03248 0.04601 0.04687 Eigenvalues --- 0.04942 0.05126 0.05433 0.05551 0.05604 Eigenvalues --- 0.05788 0.05925 0.06651 0.06869 0.07234 Eigenvalues --- 0.07410 0.08566 0.08587 0.09752 0.12699 Eigenvalues --- 0.14948 0.15554 0.15748 0.15898 0.15956 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16051 0.16139 0.16806 0.18321 Eigenvalues --- 0.18936 0.19614 0.20752 0.22014 0.22176 Eigenvalues --- 0.22491 0.22903 0.23272 0.23381 0.23958 Eigenvalues --- 0.24451 0.24647 0.24871 0.24968 0.25020 Eigenvalues --- 0.25172 0.25270 0.25774 0.25951 0.27367 Eigenvalues --- 0.27782 0.29429 0.29790 0.30625 0.31561 Eigenvalues --- 0.32779 0.33654 0.34452 0.34516 0.34557 Eigenvalues --- 0.34669 0.34764 0.34818 0.35290 0.35358 Eigenvalues --- 0.35419 0.35475 0.35478 0.35497 0.35515 Eigenvalues --- 0.35762 0.35854 0.35970 0.36498 0.36838 Eigenvalues --- 0.40288 0.40342 0.40994 0.41845 0.42431 Eigenvalues --- 0.43000 0.44429 0.45511 0.45941 0.46693 Eigenvalues --- 0.46883 0.46970 0.47516 0.47703 0.48050 Eigenvalues --- 0.48094 0.48724 0.49395 0.51804 0.52413 Eigenvalues --- 0.53034 0.54149 0.54884 0.56901 0.59568 Eigenvalues --- 0.63030 0.68325 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.12655944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80231909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.719395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976583 6.695378 2 9 0 -1.994761 10.815137 2.800214 3 9 0 2.386992 9.360153 -0.036058 4 8 0 1.081035 8.426389 4.479606 5 7 0 1.111824 11.204069 5.090524 6 7 0 2.122458 10.931581 5.940780 7 7 0 2.691257 12.623068 4.552826 8 7 0 -0.489716 7.380869 6.490451 9 7 0 3.765529 4.212419 11.970412 10 6 0 3.042680 11.807287 5.578973 11 6 0 1.467960 12.209514 4.271989 12 6 0 -0.110352 10.433923 5.116192 13 6 0 -0.055258 9.193680 4.184243 14 6 0 -1.352898 8.342839 4.379033 15 6 0 -1.366130 7.118936 3.456144 16 6 0 -1.476024 7.894187 5.808470 17 6 0 -2.183969 7.277332 8.050505 18 6 0 -0.864692 7.031790 7.769182 19 6 0 2.980430 4.692481 11.260122 20 6 0 0.122879 6.437198 8.679382 21 6 0 -0.115382 6.360315 10.059255 22 6 0 0.815469 5.786682 10.908696 23 6 0 2.015182 5.282171 10.387292 24 6 0 2.268699 5.360194 9.011602 25 6 0 1.328065 5.933190 8.170882 26 6 0 0.068977 9.646648 2.734864 27 6 0 1.185375 9.289436 1.978297 28 6 0 1.299918 9.719925 0.665794 29 6 0 0.336114 10.505739 0.054418 30 6 0 -0.782373 10.869081 0.796883 31 6 0 -0.895018 10.438608 2.108459 32 1 0 4.000064 11.862234 6.079877 33 1 0 0.813326 12.606014 3.508344 34 1 0 0.898008 7.979851 5.329450 35 1 0 -2.211514 8.977299 4.142466 36 1 0 -2.733966 7.069968 8.957295 37 1 0 -1.029271 6.766995 10.479606 38 1 0 0.623750 5.734174 11.974943 39 1 0 3.197090 4.969565 8.608864 40 1 0 1.518921 5.987298 7.104951 41 1 0 1.958300 8.675423 2.423410 42 1 0 0.459683 10.823457 -0.974737 43 1 0 -1.569163 11.481965 0.371113 44 1 0 -0.941528 11.084418 4.839196 45 1 0 -0.251350 10.109620 6.148704 46 1 0 -0.485235 6.498883 3.638131 47 1 0 -2.260586 6.517141 3.635735 48 1 0 -1.365662 7.427283 2.407804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916306 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792563 0.000000 5 N 5.441378 3.879132 5.595349 2.844236 0.000000 6 N 5.931147 5.179595 6.185626 3.081489 1.348542 7 N 7.626786 5.319683 5.638888 4.495586 2.190270 8 N 2.553703 5.260913 7.401915 2.757511 4.375110 9 N 9.342812 12.683429 13.136014 9.004234 10.161603 10 C 7.211573 5.837951 6.160111 4.060434 2.081023 11 C 6.590688 4.012586 5.246213 3.808523 1.344526 12 C 4.083929 3.009995 5.825409 2.419677 1.444818 13 C 4.031225 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874925 2.437443 3.842879 15 C 3.712541 3.806222 5.595039 2.957283 5.049730 16 C 1.734629 4.225002 7.157546 2.930473 4.262362 17 C 1.713050 6.333831 9.519681 4.973118 5.919713 18 C 2.540641 6.346764 8.770205 4.068423 5.337578 19 C 8.183174 11.567605 12.236953 7.970268 9.162773 20 C 3.979680 7.629900 9.467248 4.744794 6.048221 21 C 4.695256 8.721879 10.824798 6.068983 7.046720 22 C 6.069253 9.946367 11.620113 6.954982 7.955314 23 C 6.759236 10.210637 11.198858 6.757181 7.996292 24 C 6.292591 9.301335 9.893120 5.599204 7.131906 25 C 4.977814 7.982396 8.956521 4.461231 6.108807 26 C 5.260868 2.372478 3.623988 2.357417 3.010353 27 C 6.418400 3.621682 2.346596 2.648072 3.654749 28 C 7.588171 4.075556 1.343042 4.033151 4.670792 29 C 7.835368 3.614983 2.350884 4.945795 5.143127 30 C 6.922459 2.342249 3.607704 4.795986 4.704844 31 C 5.602154 1.352677 4.066154 3.684582 3.675059 32 H 7.998887 6.913069 6.801990 4.783997 3.123128 33 H 6.772056 3.405002 5.057155 4.299335 2.134911 34 H 4.096913 4.775353 5.736810 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447726 7.244471 10.599508 6.036871 6.843450 37 H 4.419114 8.734568 11.356695 6.573202 7.301652 38 H 6.765922 10.809645 12.669684 7.977293 8.806429 39 H 7.118195 9.739941 9.729759 5.786026 7.456278 40 H 4.921994 7.361030 7.945043 3.610173 5.606991 41 H 6.555303 4.510771 2.588748 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112082 43 H 7.364169 2.554668 4.507664 5.765397 5.434865 44 H 4.146859 2.310684 6.149817 3.359343 2.072134 45 H 3.494259 3.840524 6.765637 2.719266 2.043480 46 H 4.204413 4.648744 5.471400 2.622319 5.176758 47 H 3.462207 4.386516 6.569990 3.940022 5.954566 48 H 4.608827 3.468041 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442200 6.430679 0.000000 9 N 9.176235 11.265597 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952639 0.000000 11 C 2.201441 1.321495 5.663027 11.335699 2.085602 12 C 2.431676 3.599826 3.369517 10.035433 3.470145 13 C 3.293655 4.409070 2.965406 10.001790 4.286424 14 C 4.606380 5.891159 2.475592 10.044287 5.723929 15 C 5.734102 6.925357 3.169185 10.357342 6.776772 16 C 4.710875 6.426911 1.304377 8.888129 5.981948 17 C 6.029078 8.036073 2.305424 7.756023 7.344849 18 C 5.241611 7.365603 1.377539 6.858436 6.547514 19 C 8.243657 10.390653 6.482214 1.162477 9.104932 20 C 5.630074 7.867021 2.461139 5.389751 6.853877 21 C 6.547230 8.798866 3.730685 4.829850 7.727598 22 C 7.270377 9.521126 4.875020 3.508333 8.343506 23 C 7.190188 9.401428 5.085707 2.591207 8.170240 24 C 6.363308 8.532795 4.248315 3.508909 7.344861 25 C 5.530671 7.726777 2.867742 4.831016 6.645517 26 C 4.018175 4.363532 4.421575 11.335374 4.647604 27 C 4.390449 4.473140 5.177654 11.501117 4.770118 28 C 5.474501 5.047087 6.526914 12.814299 5.615481 29 C 6.166168 5.501405 7.202036 13.905311 6.288103 30 C 5.907760 5.408298 6.683561 13.778328 6.195131 31 C 4.902537 4.858823 5.358721 12.559628 5.424317 32 H 2.100207 2.150286 6.356833 9.657799 1.081900 33 H 3.230216 2.148920 6.155731 12.279028 3.145710 34 H 3.253569 5.037693 1.905907 8.155894 4.394444 35 H 5.082958 6.123495 3.320574 10.941018 6.138317 36 H 6.899005 8.925767 3.349423 7.712840 8.199078 37 H 6.919401 9.124836 4.072016 5.633691 8.124132 38 H 8.103720 10.335341 5.833614 3.490922 9.145619 39 H 6.619602 8.676602 4.888210 3.492335 7.480542 40 H 5.115221 7.205634 2.520769 5.645366 6.206667 41 H 4.181995 4.544837 4.920312 10.692508 4.576246 42 H 7.113430 6.226755 8.275373 14.906755 7.112729 43 H 6.704638 6.077830 7.445166 14.691800 6.963960 44 H 3.259579 3.955576 4.080080 10.965172 4.116275 45 H 2.520678 4.186071 2.760379 9.208940 3.749307 46 H 5.634808 6.959340 2.985573 9.629321 6.662747 47 H 6.634122 7.914805 3.468632 10.540050 7.738633 48 H 6.076924 6.932236 4.175816 11.318478 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965564 2.519002 1.503243 2.479219 17 C 7.206954 4.782692 4.811629 3.912249 4.669272 18 C 6.669366 4.379714 4.263887 3.667465 4.342963 19 C 10.374360 8.959072 8.918758 8.913598 9.256476 20 C 7.386067 5.359528 5.276002 4.929746 5.473950 21 C 8.379292 6.405324 6.522831 6.142212 6.763205 22 C 9.258746 7.483789 7.588416 7.339772 7.878756 23 C 9.256590 7.670916 7.620002 7.537296 7.927660 24 C 8.367694 6.824722 6.587851 6.593394 6.867916 25 C 7.390072 5.626435 5.332697 5.231834 5.558186 26 C 3.299725 2.514494 1.523586 2.534746 2.994847 27 C 3.723941 3.582617 2.532694 3.619725 3.661323 28 C 4.385309 4.722784 3.806957 4.766754 4.653924 29 C 4.687412 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634224 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081163 2.855930 3.585429 4.860585 5.904301 34 H 4.396944 2.661717 1.921873 2.470149 3.062152 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740524 5.870916 4.948538 5.668865 37 H 8.625061 6.561782 6.816824 6.309121 7.040337 38 H 10.098426 8.346797 8.551270 8.271041 8.857038 39 H 8.614826 7.279913 6.928071 7.069147 7.210638 40 H 6.836976 5.136358 4.614050 4.607228 4.787266 41 H 4.018392 3.823966 2.724617 3.859936 3.813270 42 H 5.519594 6.129934 5.434742 6.172663 6.057209 43 H 4.997027 5.073686 4.697672 5.095518 5.347398 44 H 2.719044 1.091203 2.188454 2.810202 4.221157 45 H 3.299643 1.091392 2.176352 2.732519 4.175740 46 H 6.068612 4.220158 2.782992 2.168397 1.092503 47 H 6.834470 4.707062 3.511152 2.170152 1.092914 48 H 5.862963 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749224 10.281068 6.755795 27 C 4.868264 7.229990 6.544776 10.512208 7.359940 28 C 6.122605 8.522774 7.897450 11.846480 8.739526 29 C 6.573672 8.983921 8.545632 12.897836 9.538789 30 C 5.869169 8.214631 7.958927 12.719609 9.088172 31 C 4.527883 6.852953 6.606899 11.479983 7.760440 32 H 6.768057 7.946506 7.060651 8.903929 7.156886 33 H 5.721277 7.616420 7.214045 11.287622 8.079025 34 H 2.423392 4.170882 3.155665 7.093388 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673955 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779787 4.033567 2.685848 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050815 9.622204 13.915273 10.609181 43 H 6.515034 8.776672 8.662087 13.614933 9.866105 44 H 3.376796 5.133232 5.001451 9.872533 6.121818 45 H 2.554159 3.920933 3.532021 8.118891 4.475608 46 H 2.763857 4.791735 4.182530 8.565551 5.078171 47 H 2.689343 4.480396 4.393036 9.430212 5.579039 48 H 3.434342 5.703698 5.399236 10.233826 6.521404 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070177 9.021975 7.912642 6.702638 27 C 8.693308 9.599903 9.351896 8.128956 7.045059 28 C 10.076068 10.982810 10.710405 9.465638 8.406336 29 C 10.839056 11.845447 11.699283 10.509170 9.368519 30 C 10.323050 11.429463 11.446214 10.350772 9.121010 31 C 8.969696 10.100017 10.178270 9.135249 7.873618 32 H 7.939990 8.388770 8.111153 7.339561 6.831211 33 H 9.098663 10.063225 10.119440 9.214438 8.156641 34 H 5.101069 5.995397 5.840147 4.722249 3.528102 35 H 6.800791 8.069977 8.397427 7.540838 6.166307 36 H 2.928294 4.248915 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036092 8.656836 7.381827 6.399255 42 H 11.916346 12.911687 12.736606 11.525916 10.407264 43 H 11.054631 12.213245 12.312953 11.263362 10.000961 44 H 7.088630 8.245718 8.555091 7.776971 6.541126 45 H 5.419241 6.517930 6.812273 6.091296 4.901665 46 H 6.433259 7.420254 7.299565 6.144506 4.914661 47 H 6.774075 7.930425 8.086462 7.124107 5.812656 48 H 7.826002 8.928273 8.927701 7.816111 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617061 5.600422 6.418144 7.181278 7.195004 33 H 3.148042 3.671396 4.079996 4.070440 3.593774 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335441 9.140002 10.509796 11.159168 10.518707 38 H 10.049591 10.624888 12.010007 12.843266 12.381174 39 H 8.134130 8.165336 9.447621 10.583617 10.567282 40 H 5.881398 6.107205 7.446019 8.457266 8.301776 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732512 5.438061 5.221074 47 H 4.004029 4.723067 5.635207 5.956307 5.402182 48 H 2.662845 3.187457 3.923790 4.232182 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462251 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431164 5.025812 4.972422 0.000000 35 H 2.829448 7.117592 4.766481 3.474617 0.000000 36 H 7.850861 8.751715 8.539447 5.213481 5.205136 37 H 9.141929 8.403171 9.278351 5.631122 6.814872 38 H 11.035663 9.149012 10.906027 7.020033 8.938919 39 H 9.429265 7.385758 9.487517 5.010205 8.078591 40 H 7.113803 6.459235 7.565768 2.740110 5.624284 41 H 3.368893 5.262538 4.235279 3.170663 4.520358 42 H 3.389605 7.961214 4.837415 6.929718 6.060476 43 H 2.135752 7.984414 4.096578 6.552621 4.572644 44 H 2.806450 5.153991 2.676926 3.641783 2.557000 45 H 4.104403 4.599013 3.786426 2.555019 3.024795 46 H 4.246087 7.405779 6.245010 2.639543 3.062179 47 H 4.424393 8.587175 6.821989 3.871034 2.512282 48 H 3.062547 7.870446 5.725245 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801703 10.082844 7.316271 5.416262 42 H 11.087530 12.242297 13.914810 11.558843 9.475852 43 H 9.723425 11.167097 13.133729 11.532088 9.223459 44 H 6.023901 7.103665 9.055059 8.290355 6.096564 45 H 4.826080 5.525849 7.338623 6.660652 4.587135 46 H 5.803140 6.868307 8.444943 6.372324 4.036979 47 H 5.371099 6.958242 8.858601 7.544086 5.157603 48 H 6.700429 8.105746 9.917384 8.081598 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393228 6.056353 4.762131 4.403987 47 H 4.891514 6.870274 5.982081 4.903902 4.822649 48 H 3.550609 5.129081 4.542023 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602514861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000038 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2365 79. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000082 0.000000603 0.000000232 2 9 0.000000313 0.000001059 0.000000640 3 9 -0.000000307 0.000000492 -0.000000058 4 8 -0.000000147 -0.000000005 -0.000000057 5 7 0.000000656 -0.000000003 0.000000336 6 7 0.000000682 -0.000000582 0.000000345 7 7 0.000000826 -0.000000412 0.000000452 8 7 -0.000000215 0.000000097 -0.000000268 9 7 -0.000000467 -0.000002038 -0.000001133 10 6 0.000000829 -0.000000736 0.000000373 11 6 0.000000807 -0.000000053 0.000000525 12 6 0.000000427 0.000000120 0.000000389 13 6 0.000000082 0.000000342 0.000000137 14 6 -0.000000167 0.000000557 0.000000172 15 6 -0.000000542 0.000000793 -0.000000098 16 6 -0.000000152 0.000000392 0.000000007 17 6 -0.000000121 0.000000213 0.000000056 18 6 -0.000000183 -0.000000199 -0.000000096 19 6 -0.000000411 -0.000001692 -0.000000963 20 6 -0.000000185 -0.000000539 -0.000000339 21 6 -0.000000071 -0.000000725 -0.000000314 22 6 -0.000000157 -0.000001127 -0.000000571 23 6 -0.000000326 -0.000001329 -0.000000733 24 6 -0.000000437 -0.000001114 -0.000000723 25 6 -0.000000357 -0.000000744 -0.000000578 26 6 0.000000050 0.000000560 0.000000199 27 6 -0.000000199 0.000000450 0.000000101 28 6 -0.000000161 0.000000613 0.000000152 29 6 -0.000000024 0.000000983 0.000000332 30 6 0.000000109 0.000001132 0.000000546 31 6 0.000000214 0.000000872 0.000000508 32 1 0.000000898 -0.000001018 0.000000269 33 1 0.000000868 0.000000215 0.000000739 34 1 -0.000000153 -0.000000080 -0.000000190 35 1 -0.000000003 0.000000857 0.000000335 36 1 -0.000000035 0.000000122 0.000000050 37 1 0.000000029 -0.000000584 -0.000000189 38 1 -0.000000076 -0.000001270 -0.000000547 39 1 -0.000000579 -0.000001283 -0.000000928 40 1 -0.000000465 -0.000000588 -0.000000583 41 1 -0.000000263 0.000000168 -0.000000132 42 1 -0.000000046 0.000001144 0.000000396 43 1 0.000000237 0.000001404 0.000000710 44 1 0.000000600 0.000000427 0.000000599 45 1 0.000000462 0.000000028 0.000000343 46 1 -0.000000691 0.000000540 -0.000000298 47 1 -0.000000670 0.000000973 -0.000000122 48 1 -0.000000566 0.000000964 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000135 RMS 0.000000025 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= 3.05D-11 DEPred=-5.72D-12 R=-5.33D+00 Trust test=-5.33D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 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 0.00296 0.00324 0.00417 0.00697 Eigenvalues --- 0.00810 0.00956 0.01150 0.01346 0.01631 Eigenvalues --- 0.01804 0.01902 0.02049 0.02074 0.02079 Eigenvalues --- 0.02138 0.02148 0.02183 0.02184 0.02191 Eigenvalues --- 0.02195 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02425 Eigenvalues --- 0.02493 0.02506 0.03248 0.04609 0.04686 Eigenvalues --- 0.04934 0.05129 0.05433 0.05552 0.05603 Eigenvalues --- 0.05770 0.05926 0.06657 0.06872 0.07236 Eigenvalues --- 0.07414 0.08559 0.08583 0.09757 0.12700 Eigenvalues --- 0.14959 0.15554 0.15751 0.15893 0.15956 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16014 0.16052 0.16141 0.16802 0.18311 Eigenvalues --- 0.18936 0.19591 0.20778 0.22014 0.22174 Eigenvalues --- 0.22486 0.22901 0.23277 0.23383 0.23963 Eigenvalues --- 0.24440 0.24648 0.24872 0.24967 0.25021 Eigenvalues --- 0.25181 0.25271 0.25777 0.25950 0.27400 Eigenvalues --- 0.27790 0.29435 0.29795 0.30621 0.31567 Eigenvalues --- 0.32801 0.33663 0.34452 0.34517 0.34558 Eigenvalues --- 0.34670 0.34769 0.34821 0.35292 0.35358 Eigenvalues --- 0.35419 0.35476 0.35480 0.35498 0.35517 Eigenvalues --- 0.35761 0.35851 0.35970 0.36505 0.36851 Eigenvalues --- 0.40293 0.40332 0.40984 0.41849 0.42436 Eigenvalues --- 0.43013 0.44407 0.45511 0.45970 0.46700 Eigenvalues --- 0.46904 0.46969 0.47521 0.47706 0.48067 Eigenvalues --- 0.48095 0.48742 0.49343 0.51790 0.52433 Eigenvalues --- 0.53002 0.54126 0.54877 0.56872 0.59582 Eigenvalues --- 0.63010 0.68331 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.87911914D-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= 1.76559258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00669 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00001 0.00001 1.27960 D6 -0.82508 -0.00000 0.00000 0.00001 0.00001 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00001 0.00001 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00000 -0.00000 -1.56081 D15 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 D16 0.53667 -0.00000 0.00000 -0.00000 -0.00000 0.53667 D17 1.54077 -0.00000 0.00000 -0.00000 -0.00000 1.54077 D18 -0.60480 -0.00000 0.00000 -0.00000 -0.00000 -0.60481 D19 -2.64493 0.00000 0.00000 -0.00000 -0.00000 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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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0.00000 0.00000 0.00000 0.00081 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=-4.856255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976613 6.695391 2 9 0 -1.994763 10.815130 2.800208 3 9 0 2.386995 9.360146 -0.036057 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111822 11.204081 5.090516 6 7 0 2.122456 10.931601 5.940774 7 7 0 2.691250 12.623083 4.552811 8 7 0 -0.489714 7.380872 6.490456 9 7 0 3.765517 4.212380 11.970404 10 6 0 3.042675 11.807308 5.578963 11 6 0 1.467955 12.209523 4.271976 12 6 0 -0.110353 10.433932 5.116187 13 6 0 -0.055255 9.193685 4.184245 14 6 0 -1.352895 8.342842 4.379038 15 6 0 -1.366124 7.118935 3.456156 16 6 0 -1.476020 7.894198 5.808477 17 6 0 -2.183962 7.277357 8.050517 18 6 0 -0.864689 7.031800 7.769189 19 6 0 2.980421 4.692450 11.260117 20 6 0 0.122879 6.437198 8.679387 21 6 0 -0.115391 6.360289 10.059256 22 6 0 0.815457 5.786646 10.908694 23 6 0 2.015177 5.282151 10.387290 24 6 0 2.268704 5.360200 9.011603 25 6 0 1.328072 5.933205 8.170886 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185378 9.289435 1.978298 28 6 0 1.299920 9.719917 0.665793 29 6 0 0.336113 10.505726 0.054413 30 6 0 -0.782375 10.869068 0.796876 31 6 0 -0.895018 10.438601 2.108455 32 1 0 4.000059 11.862261 6.079867 33 1 0 0.813320 12.606016 3.508327 34 1 0 0.898011 7.979859 5.329455 35 1 0 -2.211512 8.977299 4.142468 36 1 0 -2.733958 7.070003 8.957310 37 1 0 -1.029286 6.766954 10.479608 38 1 0 0.623730 5.734117 11.974938 39 1 0 3.197099 4.969584 8.608865 40 1 0 1.518936 5.987332 7.104958 41 1 0 1.958305 8.675427 2.423415 42 1 0 0.459681 10.823439 -0.974743 43 1 0 -1.569167 11.481947 0.371103 44 1 0 -0.941531 11.084424 4.839190 45 1 0 -0.251349 10.109633 6.148702 46 1 0 -0.485228 6.498884 3.638146 47 1 0 -2.260579 6.517140 3.635749 48 1 0 -1.365656 7.427276 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879132 5.595348 2.844236 0.000000 6 N 5.931135 5.179596 6.185625 3.081491 1.348542 7 N 7.626773 5.319683 5.638886 4.495587 2.190270 8 N 2.553703 5.260916 7.401916 2.757514 4.375120 9 N 9.342813 12.683440 13.136017 9.004241 10.161636 10 C 7.211561 5.837952 6.160111 4.060437 2.081023 11 C 6.590675 4.012586 5.246211 3.808523 1.344526 12 C 4.083917 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712549 3.806221 5.595041 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333828 9.519681 4.973117 5.919709 18 C 2.540641 6.346765 8.770206 4.068425 5.337585 19 C 8.183175 11.567615 12.236955 7.970274 9.162804 20 C 3.979680 7.629905 9.467249 4.744797 6.048238 21 C 4.695256 8.721894 10.824806 6.068994 7.046755 22 C 6.069253 9.946383 11.620121 6.954993 7.955352 23 C 6.759236 10.210646 11.198860 6.757187 7.996320 24 C 6.292593 9.301336 9.893115 5.599203 7.131918 25 C 4.977815 7.982394 8.956515 4.461227 6.108812 26 C 5.260864 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621681 2.346596 2.648073 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670792 29 C 7.835365 3.614983 2.350884 4.945796 5.143127 30 C 6.922455 2.342249 3.607704 4.795986 4.704844 31 C 5.602148 1.352677 4.066154 3.684582 3.675059 32 H 7.998875 6.913070 6.801991 4.784000 3.123128 33 H 6.772043 3.405002 5.057152 4.299334 2.134911 34 H 4.096910 4.775352 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244466 10.599508 6.036869 6.843444 37 H 4.419114 8.734590 11.356709 6.573218 7.301696 38 H 6.765921 10.809666 12.669696 7.977307 8.806476 39 H 7.118197 9.739936 9.729747 5.786019 7.456281 40 H 4.921996 7.361018 7.945029 3.610158 5.606977 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112082 43 H 7.364163 2.554668 4.507664 5.765397 5.434866 44 H 4.146844 2.310685 6.149817 3.359343 2.072134 45 H 3.494245 3.840524 6.765636 2.719265 2.043480 46 H 4.204420 4.648744 5.471403 2.622320 5.176758 47 H 3.462218 4.386515 6.569992 3.940022 5.954566 48 H 4.608833 3.468040 4.877590 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430689 0.000000 9 N 9.176275 11.265641 7.627330 0.000000 10 C 1.320823 1.357194 5.736019 9.952686 0.000000 11 C 2.201441 1.321495 5.663037 11.335735 2.085602 12 C 2.431676 3.599826 3.369525 10.035456 3.470145 13 C 3.293656 4.409070 2.965410 10.001799 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734103 6.925358 3.169178 10.357328 6.776774 16 C 4.710875 6.426911 1.304377 8.888129 5.981949 17 C 6.029075 8.036069 2.305424 7.756024 7.344846 18 C 5.241620 7.365611 1.377540 6.858436 6.547523 19 C 8.243695 10.390693 6.482215 1.162477 9.104976 20 C 5.630094 7.867041 2.461140 5.389752 6.853898 21 C 6.547269 8.798906 3.730689 4.829850 7.727640 22 C 7.270421 9.521172 4.875023 3.508333 8.343554 23 C 7.190222 9.401463 5.085708 2.591207 8.170277 24 C 6.363324 8.532810 4.248313 3.508909 7.344879 25 C 5.530678 7.726783 2.867739 4.831016 6.645525 26 C 4.018176 4.363531 4.421578 11.335381 4.647604 27 C 4.390449 4.473139 5.177655 11.501122 4.770118 28 C 5.474501 5.047086 6.526915 12.814303 5.615481 29 C 6.166168 5.501404 7.202038 13.905317 6.288103 30 C 5.907761 5.408298 6.683563 13.778336 6.195132 31 C 4.902537 4.858822 5.358723 12.559637 5.424317 32 H 2.100207 2.150286 6.356845 9.657853 1.081900 33 H 3.230217 2.148920 6.155738 12.279061 3.145710 34 H 3.253575 5.037698 1.905909 8.155900 4.394451 35 H 5.082959 6.123495 3.320575 10.941020 6.138318 36 H 6.898998 8.925759 3.349424 7.712842 8.199071 37 H 6.919449 9.124887 4.072023 5.633690 8.124184 38 H 8.103774 10.335399 5.833618 3.490922 9.145679 39 H 6.619608 8.676607 4.888206 3.492335 7.480549 40 H 5.115208 7.205620 2.520762 5.645366 6.206654 41 H 4.181995 4.544835 4.920314 10.692512 4.576245 42 H 7.113431 6.226755 8.275374 14.906760 7.112730 43 H 6.704639 6.077830 7.445167 14.691809 6.963960 44 H 3.259579 3.955575 4.080087 10.965195 4.116275 45 H 2.520677 4.186070 2.760389 9.208965 3.749306 46 H 5.634810 6.959341 2.985565 9.629303 6.662749 47 H 6.634124 7.914806 3.468624 10.540030 7.738634 48 H 6.076925 6.932237 4.175811 11.318464 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379814 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206950 4.782688 4.811628 3.912248 4.669273 18 C 6.669373 4.379720 4.263890 3.667465 4.342959 19 C 10.374394 8.959094 8.918767 8.913598 9.256462 20 C 7.386084 5.359540 5.276007 4.929745 5.473942 21 C 8.379328 6.405351 6.522845 6.142215 6.763195 22 C 9.258786 7.483817 7.588430 7.339775 7.878745 23 C 9.256619 7.670935 7.620010 7.537296 7.927648 24 C 8.367705 6.824729 6.587851 6.593390 6.867905 25 C 7.390076 5.626437 5.332694 5.231830 5.558177 26 C 3.299724 2.514494 1.523586 2.534746 2.994847 27 C 3.723938 3.582616 2.532694 3.619726 3.661324 28 C 4.385307 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121835 5.093114 30 C 4.351680 4.392881 3.848360 4.420315 4.634223 31 C 3.660687 3.108404 2.562015 3.123684 3.613644 32 H 3.130592 4.456936 5.211550 6.628215 7.627511 33 H 1.081162 2.855930 3.585428 4.860584 5.904300 34 H 4.396948 2.661720 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668868 37 H 8.625107 6.561818 6.816844 6.309129 7.040330 38 H 10.098477 8.346832 8.551289 8.271045 8.857025 39 H 8.614828 7.279913 6.928066 7.069141 7.210627 40 H 6.836961 5.136345 4.614037 4.607220 4.787260 41 H 4.018389 3.823965 2.724617 3.859937 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057209 43 H 4.997027 5.073687 4.697672 5.095517 5.347397 44 H 2.719044 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176351 2.732519 4.175740 46 H 6.068612 4.220158 2.782993 2.168398 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862963 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267242 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749225 10.281075 6.755799 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573671 8.983920 8.545633 12.897842 9.538792 30 C 5.869168 8.214629 7.958929 12.719616 9.088175 31 C 4.527882 6.852951 6.606900 11.479991 7.760444 32 H 6.768058 7.946503 7.060661 8.903979 7.156908 33 H 5.721276 7.616416 7.214052 11.287652 8.079040 34 H 2.423391 4.170881 3.155666 7.093394 3.768644 35 H 2.118878 4.261855 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125816 6.264831 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776670 8.662088 13.614941 9.866108 44 H 3.376794 5.133226 5.001456 9.872555 6.121829 45 H 2.554158 3.920928 3.532028 8.118914 4.475622 46 H 2.763857 4.791736 4.182524 8.565534 5.078160 47 H 2.689343 4.480399 4.393030 9.430194 5.579027 48 H 3.434342 5.703700 5.399232 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021981 7.912640 6.702634 27 C 8.693318 9.599914 9.351900 8.128952 7.045054 28 C 10.076078 10.982820 10.710409 9.465634 8.406331 29 C 10.839067 11.845458 11.699287 10.509167 9.368514 30 C 10.323063 11.429476 11.446221 10.350770 9.121006 31 C 8.969710 10.100031 10.178277 9.135248 7.873614 32 H 7.940035 8.388823 8.111196 7.339582 6.831221 33 H 9.098696 10.063261 10.119466 9.214447 8.156643 34 H 5.101079 5.995407 5.840153 4.722249 3.528098 35 H 6.800797 8.069982 8.397429 7.540837 6.166305 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036101 8.656839 7.381822 6.399250 42 H 11.916356 12.911697 12.736610 11.525913 10.407258 43 H 11.054644 12.213259 12.312960 11.263360 10.000957 44 H 7.088656 8.245746 8.555110 7.776978 6.541128 45 H 5.419271 6.517961 6.812294 6.091304 4.901668 46 H 6.433245 7.420238 7.299549 6.144492 4.914650 47 H 6.774059 7.930406 8.086445 7.124094 5.812647 48 H 7.825994 8.928263 8.927689 7.816099 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600422 6.418144 7.181279 7.195005 33 H 3.148040 3.671393 4.079993 4.070438 3.593772 34 H 3.193333 3.609407 4.993903 5.875525 5.631650 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024524 9.210550 37 H 8.335460 9.140018 10.509813 11.159185 10.518726 38 H 10.049608 10.624902 12.010021 12.843282 12.381192 39 H 8.134123 8.165327 9.447611 10.583608 10.567275 40 H 5.881384 6.107191 7.446005 8.457253 8.301763 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431461 46 H 3.321366 3.651464 4.732514 5.438062 5.221074 47 H 4.004029 4.723069 5.635208 5.956307 5.402181 48 H 2.662845 3.187459 3.923791 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462252 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025819 4.972424 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850858 8.751708 8.539440 5.213480 5.205135 37 H 9.141949 8.403225 9.278394 5.631136 6.814883 38 H 11.035682 9.149077 10.906074 7.020046 8.938927 39 H 9.429258 7.385768 9.487517 5.010200 8.078586 40 H 7.113790 6.459223 7.565753 2.740096 5.624277 41 H 3.368892 5.262538 4.235275 3.170663 4.520359 42 H 3.389605 7.961215 4.837413 6.929718 6.060475 43 H 2.135752 7.984415 4.096577 6.552620 4.572643 44 H 2.806451 5.153990 2.676927 3.641784 2.557000 45 H 4.104403 4.599012 3.786427 2.555021 3.024796 46 H 4.246087 7.405782 6.245009 2.639538 3.062179 47 H 4.424392 8.587177 6.821987 3.871030 2.512282 48 H 3.062547 7.870448 5.725243 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801717 10.082856 7.316261 5.416248 42 H 11.087528 12.242315 13.914825 11.558833 9.475838 43 H 9.723422 11.167117 13.133748 11.532081 9.223447 44 H 6.023893 7.103701 9.055094 8.290355 6.096552 45 H 4.826072 5.525888 7.338660 6.660654 4.587123 46 H 5.803143 6.868295 8.444925 6.372311 4.036972 47 H 5.371104 6.958225 8.858580 7.544075 5.157600 48 H 6.700432 8.105741 9.917374 8.081586 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490525 6.393228 6.056353 4.762131 4.403986 47 H 4.891517 6.870274 5.982080 4.903901 4.822649 48 H 3.550612 5.129081 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598327419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000037 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000586 0.000000231 2 9 0.000000319 0.000001067 0.000000635 3 9 -0.000000329 0.000000489 -0.000000039 4 8 -0.000000076 0.000000007 -0.000000169 5 7 0.000000604 -0.000000224 0.000000464 6 7 0.000000619 -0.000000465 0.000000228 7 7 0.000001029 -0.000000399 0.000000530 8 7 -0.000000133 -0.000000058 -0.000000007 9 7 -0.000000399 -0.000002057 -0.000001073 10 6 0.000000807 -0.000000720 0.000000318 11 6 0.000000786 -0.000000089 0.000000629 12 6 0.000000489 0.000000195 0.000000363 13 6 0.000000051 0.000000380 0.000000178 14 6 -0.000000136 0.000000616 0.000000089 15 6 -0.000000542 0.000000788 -0.000000067 16 6 -0.000000176 0.000000370 0.000000103 17 6 -0.000000017 0.000000128 -0.000000049 18 6 -0.000000125 -0.000000068 -0.000000191 19 6 -0.000000547 -0.000001630 -0.000001089 20 6 -0.000000223 -0.000000519 -0.000000385 21 6 -0.000000118 -0.000000725 -0.000000369 22 6 -0.000000039 -0.000001140 -0.000000552 23 6 -0.000000289 -0.000001334 -0.000000703 24 6 -0.000000478 -0.000001153 -0.000000696 25 6 -0.000000381 -0.000000753 -0.000000553 26 6 -0.000000003 0.000000553 0.000000261 27 6 -0.000000082 0.000000391 0.000000011 28 6 -0.000000189 0.000000656 0.000000100 29 6 -0.000000016 0.000000981 0.000000386 30 6 0.000000163 0.000001118 0.000000525 31 6 0.000000073 0.000000972 0.000000415 32 1 0.000000892 -0.000001025 0.000000241 33 1 0.000000797 0.000000263 0.000000665 34 1 -0.000000156 -0.000000176 -0.000000062 35 1 -0.000000024 0.000000895 0.000000322 36 1 -0.000000014 0.000000131 0.000000015 37 1 0.000000057 -0.000000552 -0.000000188 38 1 -0.000000066 -0.000001231 -0.000000542 39 1 -0.000000604 -0.000001285 -0.000000922 40 1 -0.000000486 -0.000000609 -0.000000576 41 1 -0.000000252 0.000000132 -0.000000119 42 1 -0.000000047 0.000001136 0.000000421 43 1 0.000000255 0.000001397 0.000000730 44 1 0.000000558 0.000000433 0.000000587 45 1 0.000000459 0.000000019 0.000000349 46 1 -0.000000670 0.000000537 -0.000000284 47 1 -0.000000681 0.000000977 -0.000000115 48 1 -0.000000567 0.000000995 -0.000000048 ------------------------------------------------------------------- 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 0.000000156 RMS 0.000000032 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= 2.05D-11 DEPred=-4.86D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 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 0.00292 0.00323 0.00414 0.00688 Eigenvalues --- 0.00812 0.00956 0.01156 0.01340 0.01632 Eigenvalues --- 0.01805 0.01905 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02184 0.02184 0.02191 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02424 Eigenvalues --- 0.02493 0.02509 0.03247 0.04609 0.04683 Eigenvalues --- 0.04954 0.05128 0.05434 0.05551 0.05602 Eigenvalues --- 0.05798 0.05930 0.06661 0.06870 0.07236 Eigenvalues --- 0.07414 0.08571 0.08583 0.09763 0.12698 Eigenvalues --- 0.14940 0.15552 0.15751 0.15900 0.15957 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16014 0.16053 0.16143 0.16808 0.18339 Eigenvalues --- 0.18930 0.19591 0.20734 0.22018 0.22188 Eigenvalues --- 0.22507 0.22900 0.23273 0.23382 0.23961 Eigenvalues --- 0.24459 0.24656 0.24874 0.24964 0.25025 Eigenvalues --- 0.25185 0.25258 0.25779 0.25960 0.27413 Eigenvalues --- 0.27782 0.29432 0.29789 0.30624 0.31551 Eigenvalues --- 0.32778 0.33668 0.34453 0.34515 0.34556 Eigenvalues --- 0.34670 0.34776 0.34824 0.35295 0.35359 Eigenvalues --- 0.35419 0.35478 0.35480 0.35499 0.35519 Eigenvalues --- 0.35757 0.35855 0.35971 0.36507 0.36867 Eigenvalues --- 0.40280 0.40344 0.40949 0.41850 0.42434 Eigenvalues --- 0.42999 0.44451 0.45511 0.45990 0.46710 Eigenvalues --- 0.46887 0.46969 0.47528 0.47716 0.48080 Eigenvalues --- 0.48096 0.48743 0.49405 0.51781 0.52397 Eigenvalues --- 0.53022 0.54115 0.54887 0.56854 0.59572 Eigenvalues --- 0.62968 0.68343 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.96655654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79961098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 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 0.000024 0.000004 NO Predicted change in Energy=-9.389440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976586 6.695378 2 9 0 -1.994762 10.815135 2.800214 3 9 0 2.386997 9.360159 -0.036056 4 8 0 1.081036 8.426388 4.479606 5 7 0 1.111821 11.204070 5.090525 6 7 0 2.122457 10.931581 5.940778 7 7 0 2.691248 12.623076 4.552830 8 7 0 -0.489716 7.380865 6.490449 9 7 0 3.765527 4.212415 11.970412 10 6 0 3.042675 11.807291 5.578973 11 6 0 1.467952 12.209519 4.271994 12 6 0 -0.110354 10.433920 5.116192 13 6 0 -0.055257 9.193678 4.184243 14 6 0 -1.352897 8.342836 4.379031 15 6 0 -1.366127 7.118933 3.456142 16 6 0 -1.476024 7.894184 5.808468 17 6 0 -2.183967 7.277335 8.050505 18 6 0 -0.864691 7.031789 7.769181 19 6 0 2.980428 4.692478 11.260122 20 6 0 0.122880 6.437197 8.679382 21 6 0 -0.115374 6.360331 10.059256 22 6 0 0.815476 5.786697 10.908697 23 6 0 2.015181 5.282169 10.387292 24 6 0 2.268691 5.360176 9.011599 25 6 0 1.328058 5.933173 8.170879 26 6 0 0.068978 9.646648 2.734865 27 6 0 1.185377 9.289438 1.978298 28 6 0 1.299921 9.719928 0.665796 29 6 0 0.336117 10.505742 0.054420 30 6 0 -0.782372 10.869081 0.796884 31 6 0 -0.895017 10.438607 2.108459 32 1 0 4.000060 11.862239 6.079875 33 1 0 0.813315 12.606019 3.508351 34 1 0 0.898009 7.979849 5.329449 35 1 0 -2.211514 8.977295 4.142464 36 1 0 -2.733964 7.069973 8.957296 37 1 0 -1.029257 6.767024 10.479609 38 1 0 0.623763 5.734201 11.974946 39 1 0 3.197076 4.969534 8.608860 40 1 0 1.518909 5.987269 7.104946 41 1 0 1.958303 8.675426 2.423412 42 1 0 0.459686 10.823461 -0.974735 43 1 0 -1.569162 11.481965 0.371113 44 1 0 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6.333828 9.519681 4.973117 5.919708 18 C 2.540641 6.346762 8.770205 4.068423 5.337576 19 C 8.183174 11.567605 12.236954 7.970268 9.162775 20 C 3.979680 7.629899 9.467248 4.744793 6.048221 21 C 4.695256 8.721873 10.824793 6.068977 7.046708 22 C 6.069254 9.946363 11.620109 6.954977 7.955305 23 C 6.759235 10.210637 11.198858 6.757181 7.996293 24 C 6.292591 9.301340 9.893125 5.599210 7.131919 25 C 4.977813 7.982401 8.956526 4.461237 6.108821 26 C 5.260867 2.372478 3.623988 2.357417 3.010352 27 C 6.418399 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835367 3.614983 2.350884 4.945795 5.143125 30 C 6.922458 2.342249 3.607704 4.795986 4.704842 31 C 5.602152 1.352677 4.066154 3.684582 3.675058 32 H 7.998884 6.913067 6.801984 4.783998 3.123128 33 H 6.772048 3.405000 5.057163 4.299340 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240123 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447726 7.244468 10.599508 6.036869 6.843444 37 H 4.419115 8.734558 11.356687 6.573192 7.301630 38 H 6.765922 10.809638 12.669678 7.977286 8.806413 39 H 7.118195 9.739948 9.729768 5.786035 7.456299 40 H 4.921993 7.361039 7.945054 3.610187 5.607016 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869066 4.502735 2.595553 5.990148 6.112080 43 H 7.364167 2.554668 4.507664 5.765397 5.434863 44 H 4.146851 2.310684 6.149817 3.359343 2.072134 45 H 3.494253 3.840525 6.765636 2.719265 2.043480 46 H 4.204416 4.648745 5.471403 2.622320 5.176759 47 H 3.462212 4.386517 6.569992 3.940022 5.954566 48 H 4.608829 3.468042 4.877590 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430682 0.000000 9 N 9.176238 11.265603 7.627329 0.000000 10 C 1.320823 1.357194 5.736011 9.952645 0.000000 11 C 2.201441 1.321495 5.663030 11.335703 2.085602 12 C 2.431676 3.599826 3.369517 10.035433 3.470145 13 C 3.293654 4.409072 2.965406 10.001789 4.286424 14 C 4.606380 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925359 3.169184 10.357341 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029075 8.036068 2.305424 7.756022 7.344846 18 C 5.241610 7.365602 1.377539 6.858435 6.547514 19 C 8.243660 10.390658 6.482214 1.162477 9.104938 20 C 5.630075 7.867023 2.461139 5.389751 6.853879 21 C 6.547219 8.798854 3.730684 4.829850 7.727586 22 C 7.270368 9.521116 4.875019 3.508333 8.343496 23 C 7.190191 9.401432 5.085707 2.591207 8.170244 24 C 6.363323 8.532813 4.248316 3.508909 7.344881 25 C 5.530687 7.726795 2.867744 4.831016 6.645536 26 C 4.018172 4.363533 4.421575 11.335374 4.647602 27 C 4.390444 4.473142 5.177654 11.501117 4.770116 28 C 5.474496 5.047087 6.526914 12.814299 5.615478 29 C 6.166163 5.501403 7.202037 13.905312 6.288098 30 C 5.907756 5.408295 6.683561 13.778328 6.195127 31 C 4.902534 4.858821 5.358721 12.559628 5.424314 32 H 2.100207 2.150286 6.356837 9.657807 1.081900 33 H 3.230216 2.148920 6.155732 12.279032 3.145710 34 H 3.253570 5.037698 1.905907 8.155894 4.394447 35 H 5.082958 6.123495 3.320574 10.941017 6.138317 36 H 6.899001 8.925760 3.349423 7.712839 8.199073 37 H 6.919379 9.124812 4.072014 5.633691 8.124109 38 H 8.103704 10.335323 5.833613 3.490921 9.145601 39 H 6.619627 8.676632 4.888211 3.492334 7.480573 40 H 5.115250 7.205666 2.520771 5.645366 6.206700 41 H 4.181991 4.544840 4.920313 10.692509 4.576244 42 H 7.113425 6.226753 8.275374 14.906755 7.112724 43 H 6.704635 6.077826 7.445166 14.691800 6.963956 44 H 3.259580 3.955575 4.080079 10.965172 4.116275 45 H 2.520679 4.186070 2.760379 9.208939 3.749307 46 H 5.634808 6.959343 2.985572 9.629319 6.662749 47 H 6.634122 7.914807 3.468631 10.540049 7.738634 48 H 6.076923 6.932238 4.175815 11.318476 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965563 2.519002 1.503242 2.479219 17 C 7.206948 4.782687 4.811627 3.912249 4.669274 18 C 6.669364 4.379711 4.263886 3.667465 4.342963 19 C 10.374364 8.959072 8.918758 8.913598 9.256474 20 C 7.386067 5.359526 5.276001 4.929746 5.473950 21 C 8.379280 6.405313 6.522825 6.142210 6.763207 22 C 9.258736 7.483780 7.588411 7.339771 7.878758 23 C 9.256593 7.670915 7.620002 7.537296 7.927659 24 C 8.367709 6.824730 6.587856 6.593395 6.867913 25 C 7.390087 5.626443 5.332703 5.231836 5.558183 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661324 28 C 4.385312 4.722784 3.806957 4.766754 4.653926 29 C 4.687413 5.081932 4.350877 5.121835 5.093116 30 C 4.351680 4.392881 3.848360 4.420317 4.634225 31 C 3.660687 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211548 6.628214 7.627509 33 H 1.081163 2.855929 3.585432 4.860586 5.904305 34 H 4.396948 2.661718 1.921873 2.470149 3.062151 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668868 37 H 8.625038 6.561764 6.816814 6.309118 7.040341 38 H 10.098409 8.346783 8.551263 8.271039 8.857040 39 H 8.614851 7.279927 6.928080 7.069149 7.210633 40 H 6.837003 5.136375 4.614062 4.607231 4.787261 41 H 4.018397 3.823965 2.724617 3.859937 3.813272 42 H 5.519594 6.129933 5.434742 6.172663 6.057210 43 H 4.997025 5.073686 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810201 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068616 4.220159 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541132 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749223 10.281068 6.755795 27 C 4.868264 7.229989 6.544775 10.512208 7.359940 28 C 6.122605 8.522774 7.897450 11.846481 8.739526 29 C 6.573672 8.983920 8.545632 12.897836 9.538789 30 C 5.869169 8.214629 7.958927 12.719609 9.088171 31 C 4.527883 6.852952 6.606898 11.479983 7.760440 32 H 6.768059 7.946504 7.060652 8.903937 7.156888 33 H 5.721277 7.616413 7.214043 11.287625 8.079024 34 H 2.423392 4.170881 3.155665 7.093388 3.768640 35 H 2.118878 4.261855 4.330357 9.796783 5.699571 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825935 2.737575 2.728296 4.581541 2.162642 38 H 6.862950 5.066147 4.646256 2.673954 3.406733 39 H 6.183335 5.881609 4.632052 2.674488 3.407299 40 H 3.779789 4.033564 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638029 10.050815 9.622204 13.915273 10.609181 43 H 6.515034 8.776671 8.662086 13.614933 9.866104 44 H 3.376794 5.133225 5.001447 9.872532 6.121815 45 H 2.554158 3.920927 3.532017 8.118890 4.475605 46 H 2.763857 4.791737 4.182530 8.565550 5.078171 47 H 2.689344 4.480401 4.393037 9.430211 5.579039 48 H 3.434342 5.703701 5.399236 10.233824 6.521404 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029980 9.070172 9.021975 7.912647 6.702643 27 C 8.693303 9.599899 9.351896 8.128961 7.045065 28 C 10.076063 10.982806 10.710406 9.465643 8.406342 29 C 10.839051 11.845443 11.699283 10.509175 9.368524 30 C 10.323045 11.429459 11.446214 10.350777 9.121015 31 C 8.969691 10.100012 10.178270 9.135254 7.873623 32 H 7.939979 8.388761 8.111160 7.339583 6.831231 33 H 9.098651 10.063215 10.119442 9.214451 8.156654 34 H 5.101064 5.995393 5.840147 4.722255 3.528108 35 H 6.800789 8.069975 8.397427 7.540840 6.166309 36 H 2.928297 4.248916 5.272145 5.287052 4.290779 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244145 9.036088 8.656836 7.381832 6.399261 42 H 11.916341 12.911683 12.736606 11.525921 10.407269 43 H 11.054625 12.213241 12.312953 11.263366 10.000966 44 H 7.088619 8.245709 8.555089 7.776977 6.541133 45 H 5.419229 6.517920 6.812271 6.091303 4.901673 46 H 6.433261 7.420256 7.299564 6.144502 4.914657 47 H 6.774080 7.930429 8.086461 7.124102 5.812651 48 H 7.826003 8.928274 8.927700 7.816108 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600418 6.418138 7.181273 7.194999 33 H 3.148047 3.671403 4.080003 4.070445 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294819 8.306243 9.593929 10.024525 9.210552 37 H 8.335431 9.139993 10.509788 11.159159 10.518697 38 H 10.049584 10.624881 12.010000 12.843259 12.381167 39 H 8.134139 8.165345 9.447630 10.583626 10.567291 40 H 5.881409 6.107217 7.446030 8.457276 8.301786 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321367 3.651464 4.732514 5.438063 5.221076 47 H 4.004029 4.723069 5.635209 5.956309 5.402183 48 H 2.662846 3.187458 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431164 5.025815 4.972426 0.000000 35 H 2.829448 7.117592 4.766480 3.474617 0.000000 36 H 7.850859 8.751711 8.539438 5.213480 5.205135 37 H 9.141919 8.403148 9.278328 5.631114 6.814868 38 H 11.035656 9.148994 10.906010 7.020027 8.938916 39 H 9.429273 7.385793 9.487540 5.010213 8.078594 40 H 7.113813 6.459270 7.565793 2.740125 5.624287 41 H 3.368893 5.262535 4.235287 3.170663 4.520358 42 H 3.389605 7.961208 4.837420 6.929718 6.060476 43 H 2.135752 7.984410 4.096578 6.552621 4.572644 44 H 2.806450 5.153991 2.676924 3.641783 2.556999 45 H 4.104403 4.599013 3.786425 2.555018 3.024796 46 H 4.246088 7.405780 6.245015 2.639542 3.062179 47 H 4.424394 8.587176 6.821991 3.871034 2.512282 48 H 3.062549 7.870446 5.725249 3.737050 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301625 4.959089 4.305484 0.000000 40 H 4.763441 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801694 10.082837 7.316281 5.416274 42 H 11.087530 12.242288 13.914802 11.558852 9.475862 43 H 9.723424 11.167087 13.133721 11.532096 9.223469 44 H 6.023893 7.103646 9.055045 8.290367 6.096579 45 H 4.826073 5.525829 7.338608 6.660665 4.587153 46 H 5.803143 6.868311 8.444945 6.372318 4.036971 47 H 5.371104 6.958250 8.858607 7.544078 5.157592 48 H 6.700432 8.105748 9.917386 8.081594 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194341 6.082806 1.772396 0.000000 46 H 3.490523 6.393230 6.056355 4.762131 4.403987 47 H 4.891516 6.870276 5.982083 4.903901 4.822649 48 H 3.550610 5.129083 4.542025 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602611540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000046 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2802 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2267 229. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000129 0.000000569 0.000000242 2 9 0.000000345 0.000001041 0.000000633 3 9 -0.000000295 0.000000483 -0.000000071 4 8 -0.000000120 -0.000000019 -0.000000095 5 7 0.000000607 -0.000000014 0.000000346 6 7 0.000000694 -0.000000571 0.000000368 7 7 0.000000856 -0.000000451 0.000000498 8 7 -0.000000192 0.000000079 -0.000000325 9 7 -0.000000495 -0.000002019 -0.000001160 10 6 0.000000835 -0.000000696 0.000000327 11 6 0.000000820 -0.000000064 0.000000518 12 6 0.000000434 0.000000124 0.000000372 13 6 0.000000061 0.000000370 0.000000124 14 6 -0.000000189 0.000000482 0.000000168 15 6 -0.000000532 0.000000836 -0.000000094 16 6 -0.000000172 0.000000494 0.000000039 17 6 -0.000000157 0.000000227 0.000000048 18 6 -0.000000177 -0.000000175 -0.000000046 19 6 -0.000000296 -0.000001761 -0.000000859 20 6 -0.000000182 -0.000000552 -0.000000367 21 6 -0.000000086 -0.000000707 -0.000000304 22 6 -0.000000221 -0.000001111 -0.000000561 23 6 -0.000000341 -0.000001321 -0.000000752 24 6 -0.000000429 -0.000001090 -0.000000781 25 6 -0.000000373 -0.000000742 -0.000000597 26 6 0.000000044 0.000000561 0.000000187 27 6 -0.000000196 0.000000442 0.000000108 28 6 -0.000000176 0.000000619 0.000000168 29 6 -0.000000007 0.000000981 0.000000318 30 6 0.000000102 0.000001131 0.000000574 31 6 0.000000176 0.000000883 0.000000522 32 1 0.000000884 -0.000001024 0.000000263 33 1 0.000000859 0.000000224 0.000000724 34 1 -0.000000152 -0.000000117 -0.000000134 35 1 0.000000000 0.000000858 0.000000331 36 1 -0.000000046 0.000000102 0.000000051 37 1 0.000000025 -0.000000596 -0.000000188 38 1 -0.000000083 -0.000001276 -0.000000536 39 1 -0.000000569 -0.000001281 -0.000000932 40 1 -0.000000458 -0.000000579 -0.000000588 41 1 -0.000000269 0.000000168 -0.000000135 42 1 -0.000000048 0.000001144 0.000000391 43 1 0.000000236 0.000001405 0.000000706 44 1 0.000000595 0.000000436 0.000000602 45 1 0.000000469 0.000000028 0.000000348 46 1 -0.000000684 0.000000539 -0.000000297 47 1 -0.000000663 0.000000978 -0.000000122 48 1 -0.000000563 0.000000961 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 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 0.000000164 RMS 0.000000033 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= -6.18D-11 DEPred=-9.39D-12 R= 6.59D+00 Trust test= 6.59D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00176 0.00297 0.00324 0.00417 0.00690 Eigenvalues --- 0.00808 0.00955 0.01141 0.01348 0.01631 Eigenvalues --- 0.01805 0.01903 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02192 Eigenvalues --- 0.02195 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02301 0.02423 Eigenvalues --- 0.02494 0.02506 0.03247 0.04612 0.04683 Eigenvalues --- 0.04935 0.05127 0.05435 0.05552 0.05602 Eigenvalues --- 0.05763 0.05928 0.06666 0.06873 0.07234 Eigenvalues --- 0.07420 0.08558 0.08582 0.09764 0.12705 Eigenvalues --- 0.14977 0.15549 0.15751 0.15886 0.15957 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16014 0.16054 0.16147 0.16812 0.18305 Eigenvalues --- 0.18925 0.19563 0.20757 0.22015 0.22166 Eigenvalues --- 0.22482 0.22900 0.23280 0.23384 0.23968 Eigenvalues --- 0.24441 0.24657 0.24876 0.24962 0.25026 Eigenvalues --- 0.25195 0.25260 0.25783 0.25947 0.27452 Eigenvalues --- 0.27794 0.29439 0.29797 0.30628 0.31554 Eigenvalues --- 0.32809 0.33677 0.34452 0.34515 0.34557 Eigenvalues --- 0.34670 0.34776 0.34824 0.35300 0.35360 Eigenvalues --- 0.35419 0.35478 0.35483 0.35499 0.35523 Eigenvalues --- 0.35757 0.35854 0.35970 0.36514 0.36872 Eigenvalues --- 0.40287 0.40335 0.40955 0.41853 0.42437 Eigenvalues --- 0.43015 0.44421 0.45512 0.45982 0.46711 Eigenvalues --- 0.46905 0.46968 0.47536 0.47717 0.48096 Eigenvalues --- 0.48102 0.48776 0.49323 0.51747 0.52415 Eigenvalues --- 0.53017 0.54097 0.54882 0.56834 0.59584 Eigenvalues --- 0.62964 0.68331 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.14601515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75613899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 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-3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000024 0.000004 NO Predicted change in Energy=-9.929393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976611 6.695391 2 9 0 -1.994763 10.815131 2.800208 3 9 0 2.386994 9.360145 -0.036057 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111823 11.204081 5.090517 6 7 0 2.122454 10.931600 5.940777 7 7 0 2.691253 12.623079 4.552812 8 7 0 -0.489714 7.380873 6.490456 9 7 0 3.765519 4.212383 11.970404 10 6 0 3.042676 11.807305 5.578966 11 6 0 1.467959 12.209520 4.271975 12 6 0 -0.110353 10.433932 5.116187 13 6 0 -0.055256 9.193685 4.184245 14 6 0 -1.352895 8.342843 4.379038 15 6 0 -1.366125 7.118935 3.456155 16 6 0 -1.476020 7.894198 5.808477 17 6 0 -2.183963 7.277355 8.050516 18 6 0 -0.864689 7.031800 7.769189 19 6 0 2.980422 4.692453 11.260116 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115391 6.360288 10.059255 22 6 0 0.815457 5.786646 10.908693 23 6 0 2.015178 5.282153 10.387290 24 6 0 2.268705 5.360203 9.011603 25 6 0 1.328073 5.933208 8.170886 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185377 9.289435 1.978298 28 6 0 1.299919 9.719917 0.665793 29 6 0 0.336113 10.505726 0.054413 30 6 0 -0.782376 10.869068 0.796877 31 6 0 -0.895019 10.438602 2.108455 32 1 0 4.000058 11.862258 6.079871 33 1 0 0.813326 12.606012 3.508325 34 1 0 0.898010 7.979860 5.329455 35 1 0 -2.211512 8.977300 4.142468 36 1 0 -2.733960 7.069999 8.957308 37 1 0 -1.029288 6.766952 10.479608 38 1 0 0.623729 5.734116 11.974937 39 1 0 3.197101 4.969589 8.608865 40 1 0 1.518937 5.987335 7.104957 41 1 0 1.958304 8.675426 2.423415 42 1 0 0.459680 10.823439 -0.974743 43 1 0 -1.569167 11.481948 0.371104 44 1 0 -0.941530 11.084425 4.839189 45 1 0 -0.251350 10.109634 6.148702 46 1 0 -0.485228 6.498885 3.638146 47 1 0 -2.260579 6.517140 3.635749 48 1 0 -1.365657 7.427277 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241107 4.792564 0.000000 5 N 5.441367 3.879132 5.595348 2.844235 0.000000 6 N 5.931135 5.179596 6.185629 3.081492 1.348542 7 N 7.626775 5.319684 5.638886 4.495585 2.190270 8 N 2.553703 5.260915 7.401915 2.757514 4.375119 9 N 9.342812 12.683439 13.136015 9.004240 10.161633 10 C 7.211561 5.837953 6.160114 4.060436 2.081023 11 C 6.590677 4.012587 5.246209 3.808521 1.344526 12 C 4.083918 3.009996 5.825409 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712548 3.806221 5.595040 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973117 5.919710 18 C 2.540641 6.346765 8.770205 4.068425 5.337585 19 C 8.183175 11.567614 12.236954 7.970273 9.162801 20 C 3.979680 7.629905 9.467249 4.744797 6.048237 21 C 4.695256 8.721894 10.824806 6.068993 7.046754 22 C 6.069253 9.946383 11.620120 6.954992 7.955351 23 C 6.759236 10.210645 11.198858 6.757186 7.996317 24 C 6.292592 9.301335 9.893113 5.599201 7.131914 25 C 4.977815 7.982393 8.956513 4.461225 6.108808 26 C 5.260865 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621681 2.346596 2.648073 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670792 29 C 7.835365 3.614983 2.350884 4.945796 5.143128 30 C 6.922455 2.342249 3.607705 4.795986 4.704845 31 C 5.602149 1.352677 4.066154 3.684582 3.675059 32 H 7.998875 6.913071 6.801995 4.783999 3.123128 33 H 6.772046 3.405003 5.057147 4.299331 2.134911 34 H 4.096910 4.775352 5.736809 0.977307 3.240125 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244467 10.599508 6.036869 6.843445 37 H 4.419114 8.734591 11.356709 6.573218 7.301696 38 H 6.765921 10.809666 12.669696 7.977307 8.806475 39 H 7.118197 9.739934 9.729745 5.786017 7.456276 40 H 4.921996 7.361017 7.945027 3.610156 5.606973 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112083 43 H 7.364164 2.554668 4.507664 5.765397 5.434866 44 H 4.146848 2.310684 6.149817 3.359343 2.072134 45 H 3.494247 3.840524 6.765637 2.719265 2.043480 46 H 4.204419 4.648744 5.471402 2.622320 5.176757 47 H 3.462217 4.386515 6.569990 3.940022 5.954566 48 H 4.608832 3.468041 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430687 0.000000 9 N 9.176270 11.265634 7.627330 0.000000 10 C 1.320823 1.357194 5.736017 9.952679 0.000000 11 C 2.201441 1.321495 5.663035 11.335730 2.085602 12 C 2.431676 3.599826 3.369525 10.035454 3.470145 13 C 3.293657 4.409070 2.965409 10.001798 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734103 6.925357 3.169178 10.357328 6.776773 16 C 4.710874 6.426910 1.304377 8.888129 5.981948 17 C 6.029074 8.036070 2.305424 7.756024 7.344846 18 C 5.241618 7.365610 1.377540 6.858436 6.547521 19 C 8.243690 10.390687 6.482214 1.162477 9.104969 20 C 5.630092 7.867038 2.461140 5.389751 6.853895 21 C 6.547267 8.798904 3.730689 4.829850 7.727637 22 C 7.270419 9.521169 4.875023 3.508333 8.343550 23 C 7.190218 9.401457 5.085707 2.591207 8.170272 24 C 6.363319 8.532803 4.248313 3.508909 7.344873 25 C 5.530674 7.726778 2.867739 4.831016 6.645520 26 C 4.018177 4.363532 4.421577 11.335380 4.647606 27 C 4.390451 4.473139 5.177655 11.501120 4.770120 28 C 5.474504 5.047086 6.526914 12.814302 5.615484 29 C 6.166171 5.501405 7.202037 13.905316 6.288106 30 C 5.907763 5.408299 6.683562 13.778335 6.195134 31 C 4.902539 4.858824 5.358723 12.559635 5.424319 32 H 2.100207 2.150286 6.356842 9.657845 1.081900 33 H 3.230217 2.148920 6.155737 12.279057 3.145710 34 H 3.253575 5.037696 1.905909 8.155899 4.394449 35 H 5.082959 6.123495 3.320575 10.941020 6.138318 36 H 6.898998 8.925761 3.349424 7.712842 8.199072 37 H 6.919448 9.124887 4.072023 5.633690 8.124183 38 H 8.103772 10.335396 5.833618 3.490922 9.145676 39 H 6.619603 8.676598 4.888206 3.492335 7.480542 40 H 5.115203 7.205613 2.520761 5.645366 6.206648 41 H 4.181998 4.544833 4.920314 10.692510 4.576247 42 H 7.113434 6.226756 8.275374 14.906759 7.112733 43 H 6.704641 6.077832 7.445167 14.691808 6.963963 44 H 3.259579 3.955576 4.080088 10.965195 4.116275 45 H 2.520677 4.186070 2.760389 9.208964 3.749306 46 H 5.634810 6.959339 2.985565 9.629302 6.662748 47 H 6.634123 7.914805 3.468624 10.540030 7.738634 48 H 6.076926 6.932236 4.175811 11.318464 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206952 4.782690 4.811628 3.912249 4.669272 18 C 6.669373 4.379720 4.263890 3.667465 4.342958 19 C 10.374389 8.959092 8.918766 8.913598 9.256462 20 C 7.386082 5.359540 5.276007 4.929745 5.473942 21 C 8.379327 6.405351 6.522845 6.142215 6.763195 22 C 9.258785 7.483817 7.588429 7.339775 7.878744 23 C 9.256616 7.670934 7.620010 7.537296 7.927648 24 C 8.367700 6.824728 6.587850 6.593390 6.867905 25 C 7.390072 5.626435 5.332693 5.231830 5.558177 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723937 3.582616 2.532694 3.619726 3.661323 28 C 4.385306 4.722784 3.806957 4.766754 4.653925 29 C 4.687410 5.081933 4.350877 5.121834 5.093114 30 C 4.351680 4.392881 3.848360 4.420315 4.634223 31 C 3.660687 3.108404 2.562015 3.123684 3.613644 32 H 3.130593 4.456936 5.211550 6.628215 7.627510 33 H 1.081162 2.855930 3.585426 4.860583 5.904298 34 H 4.396945 2.661720 1.921873 2.470147 3.062148 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125462 5.740520 5.870914 4.948538 5.668867 37 H 8.625108 6.561819 6.816845 6.309129 7.040329 38 H 10.098476 8.346832 8.551288 8.271045 8.857025 39 H 8.614822 7.279911 6.928065 7.069140 7.210627 40 H 6.836956 5.136343 4.614035 4.607220 4.787260 41 H 4.018387 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172662 6.057208 43 H 4.997028 5.073686 4.697672 5.095517 5.347397 44 H 2.719045 1.091203 2.188454 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068610 4.220158 2.782993 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122604 8.522774 7.897451 11.846483 8.739528 29 C 6.573671 8.983920 8.545633 12.897840 9.538792 30 C 5.869168 8.214629 7.958928 12.719615 9.088175 31 C 4.527882 6.852952 6.606900 11.479990 7.760444 32 H 6.768057 7.946502 7.060658 8.903971 7.156904 33 H 5.721276 7.616418 7.214052 11.287648 8.079039 34 H 2.423391 4.170881 3.155666 7.093393 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406733 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515033 8.776671 8.662088 13.614940 9.866108 44 H 3.376795 5.133229 5.001457 9.872554 6.121830 45 H 2.554158 3.920930 3.532029 8.118914 4.475623 46 H 2.763857 4.791735 4.182524 8.565533 5.078160 47 H 2.689343 4.480398 4.393029 9.430194 5.579027 48 H 3.434342 5.703699 5.399232 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021980 7.912639 6.702633 27 C 8.693318 9.599913 9.351899 8.128951 7.045053 28 C 10.076078 10.982819 10.710408 9.465632 8.406329 29 C 10.839067 11.845458 11.699286 10.509166 9.368513 30 C 10.323063 11.429476 11.446220 10.350769 9.121005 31 C 8.969710 10.100030 10.178277 9.135247 7.873613 32 H 7.940031 8.388818 8.111189 7.339575 6.831214 33 H 9.098697 10.063261 10.119463 9.214443 8.156639 34 H 5.101079 5.995407 5.840152 4.722247 3.528097 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656838 7.381821 6.399248 42 H 11.916356 12.911697 12.736609 11.525911 10.407257 43 H 11.054644 12.213259 12.312959 11.263359 10.000956 44 H 7.088658 8.245747 8.555110 7.776977 6.541127 45 H 5.419272 6.517961 6.812294 6.091303 4.901667 46 H 6.433245 7.420238 7.299549 6.144492 4.914650 47 H 6.774059 7.930406 8.086445 7.124095 5.812647 48 H 7.825994 8.928262 8.927689 7.816099 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617063 5.600425 6.418148 7.181283 7.195008 33 H 3.148037 3.671388 4.079988 4.070435 3.593771 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335460 9.140018 10.509813 11.159186 10.518727 38 H 10.049608 10.624902 12.010020 12.843282 12.381192 39 H 8.134121 8.165325 9.447608 10.583606 10.567273 40 H 5.881383 6.107189 7.446004 8.457251 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321366 3.651463 4.732513 5.438061 5.221074 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025818 4.972421 0.000000 35 H 2.829447 7.117593 4.766481 3.474616 0.000000 36 H 7.850859 8.751707 8.539443 5.213480 5.205135 37 H 9.141950 8.403223 9.278397 5.631137 6.814883 38 H 11.035681 9.149073 10.906074 7.020045 8.938927 39 H 9.429256 7.385759 9.487511 5.010198 8.078586 40 H 7.113789 6.459217 7.565748 2.740093 5.624276 41 H 3.368892 5.262541 4.235270 3.170663 4.520359 42 H 3.389605 7.961219 4.837410 6.929718 6.060475 43 H 2.135752 7.984418 4.096577 6.552620 4.572643 44 H 2.806450 5.153990 2.676929 3.641785 2.557001 45 H 4.104403 4.599011 3.786427 2.555021 3.024795 46 H 4.246086 7.405781 6.245006 2.639538 3.062179 47 H 4.424392 8.587177 6.821986 3.871030 2.512282 48 H 3.062547 7.870449 5.725241 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801717 10.082856 7.316259 5.416246 42 H 11.087529 12.242315 13.914825 11.558831 9.475837 43 H 9.723423 11.167118 13.133748 11.532079 9.223445 44 H 6.023896 7.103703 9.055095 8.290353 6.096551 45 H 4.826075 5.525890 7.338661 6.660652 4.587122 46 H 5.803142 6.868294 8.444925 6.372311 4.036972 47 H 5.371102 6.958225 8.858579 7.544075 5.157600 48 H 6.700431 8.105740 9.917374 8.081585 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490523 6.393228 6.056353 4.762132 4.403986 47 H 4.891516 6.870273 5.982080 4.903902 4.822649 48 H 3.550610 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599210120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000046 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000194 0.000000624 0.000000244 2 9 0.000000295 0.000001075 0.000000641 3 9 -0.000000350 0.000000500 -0.000000017 4 8 -0.000000062 0.000000024 -0.000000198 5 7 0.000000657 -0.000000253 0.000000490 6 7 0.000000605 -0.000000456 0.000000224 7 7 0.000001038 -0.000000378 0.000000514 8 7 -0.000000124 -0.000000090 0.000000212 9 7 -0.000000436 -0.000002036 -0.000001108 10 6 0.000000774 -0.000000759 0.000000317 11 6 0.000000763 -0.000000064 0.000000636 12 6 0.000000528 0.000000182 0.000000360 13 6 0.000000077 0.000000381 0.000000223 14 6 -0.000000107 0.000000655 0.000000042 15 6 -0.000000558 0.000000751 -0.000000074 16 6 -0.000000173 0.000000294 0.000000069 17 6 0.000000127 0.000000119 -0.000000076 18 6 -0.000000115 -0.000000122 -0.000000233 19 6 -0.000000260 -0.000001807 -0.000000824 20 6 -0.000000258 -0.000000484 -0.000000386 21 6 -0.000000126 -0.000000706 -0.000000533 22 6 -0.000000217 -0.000001047 -0.000000482 23 6 -0.000000405 -0.000001267 -0.000000804 24 6 -0.000000472 -0.000001139 -0.000000934 25 6 -0.000000476 -0.000000705 -0.000000512 26 6 -0.000000010 0.000000542 0.000000295 27 6 -0.000000021 0.000000379 -0.000000041 28 6 -0.000000201 0.000000670 0.000000069 29 6 -0.000000029 0.000000975 0.000000420 30 6 0.000000204 0.000001105 0.000000484 31 6 0.000000037 0.000001016 0.000000366 32 1 0.000000898 -0.000001020 0.000000243 33 1 0.000000789 0.000000270 0.000000663 34 1 -0.000000200 -0.000000159 -0.000000055 35 1 -0.000000035 0.000000916 0.000000322 36 1 0.000000005 0.000000154 -0.000000005 37 1 0.000000085 -0.000000555 -0.000000178 38 1 -0.000000037 -0.000001244 -0.000000497 39 1 -0.000000568 -0.000001316 -0.000000900 40 1 -0.000000480 -0.000000630 -0.000000541 41 1 -0.000000247 0.000000130 -0.000000107 42 1 -0.000000048 0.000001131 0.000000436 43 1 0.000000258 0.000001390 0.000000740 44 1 0.000000550 0.000000427 0.000000570 45 1 0.000000448 0.000000014 0.000000361 46 1 -0.000000663 0.000000536 -0.000000279 47 1 -0.000000693 0.000000971 -0.000000112 48 1 -0.000000570 0.000001003 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000263 RMS 0.000000053 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 3.73D-11 DEPred=-9.93D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00179 0.00290 0.00323 0.00413 0.00673 Eigenvalues --- 0.00810 0.00958 0.01156 0.01340 0.01631 Eigenvalues --- 0.01805 0.01907 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02192 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02300 0.02424 Eigenvalues --- 0.02493 0.02510 0.03248 0.04614 0.04681 Eigenvalues --- 0.04966 0.05131 0.05435 0.05552 0.05600 Eigenvalues --- 0.05808 0.05940 0.06670 0.06871 0.07239 Eigenvalues --- 0.07418 0.08573 0.08586 0.09767 0.12699 Eigenvalues --- 0.14932 0.15549 0.15752 0.15911 0.15957 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16015 0.16055 0.16148 0.16806 0.18372 Eigenvalues --- 0.18937 0.19569 0.20721 0.22020 0.22198 Eigenvalues --- 0.22522 0.22897 0.23279 0.23384 0.23964 Eigenvalues --- 0.24466 0.24666 0.24877 0.24960 0.25029 Eigenvalues --- 0.25197 0.25241 0.25783 0.25976 0.27447 Eigenvalues --- 0.27783 0.29431 0.29789 0.30630 0.31531 Eigenvalues --- 0.32779 0.33678 0.34455 0.34513 0.34554 Eigenvalues --- 0.34675 0.34784 0.34826 0.35304 0.35365 Eigenvalues --- 0.35419 0.35480 0.35482 0.35500 0.35525 Eigenvalues --- 0.35754 0.35858 0.35974 0.36513 0.36894 Eigenvalues --- 0.40274 0.40351 0.41000 0.41860 0.42432 Eigenvalues --- 0.42987 0.44499 0.45512 0.45918 0.46702 Eigenvalues --- 0.46888 0.46969 0.47543 0.47735 0.48097 Eigenvalues --- 0.48115 0.48767 0.49431 0.51772 0.52369 Eigenvalues --- 0.53017 0.54092 0.54886 0.56816 0.59571 Eigenvalues --- 0.62890 0.68343 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.74218077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79450782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57680 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54078 D18 -0.60481 0.00000 0.00000 0.00001 0.00001 -0.60479 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64492 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92748 0.00000 0.00000 0.00000 0.00000 0.92749 D31 3.04364 -0.00000 0.00000 0.00000 0.00000 3.04365 D32 -1.12596 0.00000 0.00000 0.00000 0.00000 -1.12595 D33 3.05583 0.00000 0.00000 0.00000 0.00000 3.05583 D34 -1.11120 -0.00000 0.00000 0.00000 0.00000 -1.11120 D35 1.00238 0.00000 0.00000 0.00000 0.00000 1.00239 D36 -1.13903 0.00000 0.00000 0.00000 0.00000 -1.13902 D37 0.97713 -0.00000 0.00000 0.00000 0.00000 0.97714 D38 3.09072 0.00000 0.00000 0.00000 0.00000 3.09072 D39 -1.05427 -0.00000 0.00000 0.00000 0.00000 -1.05427 D40 1.07404 0.00000 0.00000 0.00000 0.00000 1.07404 D41 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D42 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D43 -1.03632 0.00000 0.00000 0.00000 0.00000 -1.03632 D44 1.02806 0.00000 0.00000 0.00000 0.00000 1.02806 D45 1.01238 0.00000 0.00000 0.00000 0.00000 1.01238 D46 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D47 -1.07813 -0.00000 0.00000 0.00000 0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D50 2.06931 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 0.00000 0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13038 0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00000 -0.00000 2.36323 D64 -0.80572 -0.00000 0.00000 0.00001 0.00001 -0.80571 D65 -1.77097 -0.00000 0.00000 -0.00000 -0.00000 -1.77097 D66 1.34327 0.00000 0.00000 0.00001 0.00001 1.34327 D67 0.30250 -0.00000 0.00000 -0.00000 -0.00000 0.30250 D68 -2.86645 0.00000 0.00000 0.00001 0.00001 -2.86644 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D71 3.10469 0.00000 0.00000 -0.00000 -0.00000 3.10469 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87562 -0.00000 0.00000 -0.00005 -0.00005 2.87557 D74 -0.26705 -0.00000 0.00000 -0.00005 -0.00005 -0.26710 D75 -0.28158 -0.00000 0.00000 -0.00005 -0.00005 -0.28163 D76 2.85894 -0.00000 0.00000 -0.00005 -0.00005 2.85889 D77 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 0.00000 -0.00000 -0.00000 -0.02906 D79 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D80 3.11360 -0.00000 0.00000 -0.00001 -0.00001 3.11359 D81 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D82 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.910031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976592 6.695379 2 9 0 -1.994763 10.815130 2.800212 3 9 0 2.387002 9.360165 -0.036053 4 8 0 1.081038 8.426390 4.479607 5 7 0 1.111816 11.204072 5.090525 6 7 0 2.122455 10.931584 5.940775 7 7 0 2.691235 12.623088 4.552833 8 7 0 -0.489714 7.380861 6.490448 9 7 0 3.765522 4.212404 11.970411 10 6 0 3.042669 11.807300 5.578972 11 6 0 1.467941 12.209527 4.271997 12 6 0 -0.110356 10.433919 5.116192 13 6 0 -0.055256 9.193677 4.184243 14 6 0 -1.352895 8.342832 4.379030 15 6 0 -1.366122 7.118929 3.456142 16 6 0 -1.476022 7.894182 5.808467 17 6 0 -2.183964 7.277342 8.050507 18 6 0 -0.864689 7.031790 7.769181 19 6 0 2.980425 4.692469 11.260121 20 6 0 0.122881 6.437196 8.679381 21 6 0 -0.115365 6.360347 10.059258 22 6 0 0.815484 5.786711 10.908700 23 6 0 2.015179 5.282163 10.387291 24 6 0 2.268682 5.360152 9.011596 25 6 0 1.328049 5.933153 8.170876 26 6 0 0.068980 9.646648 2.734865 27 6 0 1.185381 9.289441 1.978299 28 6 0 1.299925 9.719932 0.665797 29 6 0 0.336120 10.505743 0.054420 30 6 0 -0.782370 10.869080 0.796883 31 6 0 -0.895016 10.438605 2.108458 32 1 0 4.000054 11.862251 6.079872 33 1 0 0.813301 12.606028 3.508357 34 1 0 0.898011 7.979848 5.329449 35 1 0 -2.211512 8.977290 4.142461 36 1 0 -2.733959 7.069984 8.957299 37 1 0 -1.029240 6.767058 10.479612 38 1 0 0.623777 5.734229 11.974950 39 1 0 3.197059 4.969495 8.608855 40 1 0 1.518894 5.987235 7.104942 41 1 0 1.958307 8.675430 2.423413 42 1 0 0.459690 10.823463 -0.974734 43 1 0 -1.569161 11.481962 0.371112 44 1 0 -0.941536 11.084411 4.839198 45 1 0 -0.251353 10.109614 6.148705 46 1 0 -0.485226 6.498878 3.638131 47 1 0 -2.260577 6.517133 3.635731 48 1 0 -1.365652 7.427275 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441365 3.879129 5.595346 2.844238 0.000000 6 N 5.931139 5.179592 6.185614 3.081487 1.348542 7 N 7.626772 5.319678 5.638891 4.495595 2.190270 8 N 2.553703 5.260914 7.401916 2.757512 4.375115 9 N 9.342811 12.683432 13.136017 9.004237 10.161615 10 C 7.211563 5.837947 6.160103 4.060438 2.081023 11 C 6.590672 4.012582 5.246221 3.808533 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002818 5.874926 2.437443 3.842879 15 C 3.712549 3.806223 5.595043 2.957283 5.049731 16 C 1.734629 4.225001 7.157547 2.930473 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919702 18 C 2.540641 6.346761 8.770205 4.068422 5.337575 19 C 8.183174 11.567608 12.236956 7.970271 9.162783 20 C 3.979680 7.629899 9.467249 4.744794 6.048222 21 C 4.695257 8.721868 10.824789 6.068972 7.046698 22 C 6.069254 9.946359 11.620106 6.954974 7.955298 23 C 6.759235 10.210639 11.198860 6.757183 7.996300 24 C 6.292590 9.301346 9.893132 5.599218 7.131938 25 C 4.977813 7.982407 8.956533 4.461246 6.108839 26 C 5.260865 2.372479 3.623988 2.357417 3.010351 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143124 30 C 6.922455 2.342249 3.607704 4.795986 4.704841 31 C 5.602149 1.352678 4.066154 3.684582 3.675056 32 H 7.998878 6.913065 6.801978 4.783999 3.123128 33 H 6.772037 3.404997 5.057173 4.299347 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286104 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843436 37 H 4.419115 8.734547 11.356678 6.573182 7.301608 38 H 6.765923 10.809631 12.669671 7.977279 8.806400 39 H 7.118194 9.739959 9.729780 5.786048 7.456329 40 H 4.921991 7.361050 7.945066 3.610204 5.607047 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112078 43 H 7.364164 2.554667 4.507664 5.765397 5.434861 44 H 4.146841 2.310685 6.149818 3.359343 2.072134 45 H 3.494245 3.840526 6.765635 2.719264 2.043480 46 H 4.204420 4.648747 5.471407 2.622320 5.176760 47 H 3.462219 4.386517 6.569994 3.940022 5.954566 48 H 4.608834 3.468044 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430687 0.000000 9 N 9.176251 11.265619 7.627330 0.000000 10 C 1.320823 1.357194 5.736016 9.952662 0.000000 11 C 2.201441 1.321495 5.663034 11.335715 2.085602 12 C 2.431677 3.599826 3.369519 10.035438 3.470145 13 C 3.293653 4.409074 2.965407 10.001792 4.286424 14 C 4.606380 5.891162 2.475592 10.044287 5.723930 15 C 5.734101 6.925363 3.169182 10.357338 6.776774 16 C 4.710876 6.426913 1.304377 8.888129 5.981950 17 C 6.029071 8.036062 2.305424 7.756022 7.344842 18 C 5.241611 7.365603 1.377539 6.858435 6.547515 19 C 8.243672 10.390672 6.482214 1.162477 9.104953 20 C 5.630079 7.867027 2.461139 5.389751 6.853884 21 C 6.547209 8.798844 3.730682 4.829850 7.727576 22 C 7.270362 9.521110 4.875018 3.508333 8.343491 23 C 7.190200 9.401444 5.085707 2.591207 8.170256 24 C 6.363347 8.532840 4.248317 3.508909 7.344909 25 C 5.530710 7.726820 2.867745 4.831016 6.645562 26 C 4.018169 4.363534 4.421576 11.335376 4.647601 27 C 4.390440 4.473145 5.177655 11.501120 4.770113 28 C 5.474491 5.047089 6.526915 12.814302 5.615474 29 C 6.166158 5.501403 7.202038 13.905314 6.288094 30 C 5.907753 5.408294 6.683562 13.778331 6.195124 31 C 4.902531 4.858820 5.358722 12.559631 5.424311 32 H 2.100207 2.150286 6.356842 9.657827 1.081900 33 H 3.230216 2.148920 6.155736 12.279043 3.145710 34 H 3.253572 5.037704 1.905908 8.155896 4.394452 35 H 5.082959 6.123494 3.320574 10.941018 6.138317 36 H 6.898995 8.925751 3.349423 7.712837 8.199067 37 H 6.919357 9.124787 4.072011 5.633692 8.124085 38 H 8.103691 10.335308 5.833612 3.490922 9.145587 39 H 6.619663 8.676673 4.888213 3.492334 7.480616 40 H 5.115287 7.205705 2.520774 5.645366 6.206741 41 H 4.181986 4.544844 4.920314 10.692511 4.576243 42 H 7.113420 6.226752 8.275374 14.906758 7.112720 43 H 6.704632 6.077823 7.445167 14.691803 6.963952 44 H 3.259580 3.955573 4.080080 10.965176 4.116275 45 H 2.520681 4.186070 2.760380 9.208944 3.749308 46 H 5.634807 6.959349 2.985569 9.629315 6.662751 47 H 6.634122 7.914809 3.468629 10.540045 7.738635 48 H 6.076921 6.932241 4.175814 11.318473 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883172 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965561 2.519001 1.503243 2.479219 17 C 7.206941 4.782680 4.811625 3.912249 4.669277 18 C 6.669364 4.379709 4.263885 3.667465 4.342963 19 C 10.374374 8.959076 8.918760 8.913598 9.256472 20 C 7.386070 5.359525 5.276001 4.929745 5.473949 21 C 8.379269 6.405303 6.522819 6.142208 6.763208 22 C 9.258730 7.483773 7.588407 7.339769 7.878758 23 C 9.256601 7.670918 7.620004 7.537296 7.927657 24 C 8.367731 6.824742 6.587863 6.593396 6.867908 25 C 7.390108 5.626456 5.332710 5.231837 5.558178 26 C 3.299730 2.514494 1.523586 2.534747 2.994849 27 C 3.723948 3.582616 2.532694 3.619726 3.661326 28 C 4.385315 4.722784 3.806957 4.766755 4.653928 29 C 4.687414 5.081932 4.350877 5.121836 5.093118 30 C 4.351680 4.392881 3.848360 4.420317 4.634227 31 C 3.660687 3.108404 2.562016 3.123686 3.613647 32 H 3.130592 4.456936 5.211548 6.628215 7.627510 33 H 1.081163 2.855929 3.585436 4.860587 5.904309 34 H 4.396954 2.661718 1.921872 2.470148 3.062149 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125449 5.740510 5.870910 4.948539 5.668872 37 H 8.625014 6.561745 6.816803 6.309114 7.040344 38 H 10.098395 8.346772 8.551256 8.271037 8.857042 39 H 8.614885 7.279946 6.928092 7.069152 7.210627 40 H 6.837038 5.136397 4.614076 4.607234 4.787253 41 H 4.018402 3.823965 2.724617 3.859937 3.813273 42 H 5.519596 6.129933 5.434742 6.172664 6.057212 43 H 4.997024 5.073686 4.697672 5.095519 5.347400 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176351 2.732520 4.175740 46 H 6.068621 4.220159 2.782994 2.168398 1.092503 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862969 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719456 3.025733 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798545 24 C 5.541132 4.942202 3.762444 2.451172 2.423809 25 C 4.158056 3.762389 2.485250 3.716595 1.401809 26 C 3.860725 6.240626 5.749222 10.281070 6.755795 27 C 4.868264 7.229989 6.544776 10.512210 7.359940 28 C 6.122605 8.522773 7.897450 11.846483 8.739526 29 C 6.573672 8.983919 8.545632 12.897839 9.538790 30 C 5.869169 8.214628 7.958926 12.719611 9.088171 31 C 4.527883 6.852949 6.606897 11.479985 7.760440 32 H 6.768060 7.946500 7.060654 8.903954 7.156895 33 H 5.721276 7.616404 7.214041 11.287634 8.079026 34 H 2.423392 4.170880 3.155664 7.093391 3.768641 35 H 2.118878 4.261854 4.330357 9.796784 5.699571 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825932 2.737577 2.728296 4.581542 2.162642 38 H 6.862949 5.066149 4.646256 2.673955 3.406733 39 H 6.183336 5.881608 4.632052 2.674488 3.407300 40 H 3.779790 4.033562 2.685847 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746595 6.893158 42 H 7.638029 10.050814 9.622204 13.915275 10.609181 43 H 6.515034 8.776669 8.662086 13.614936 9.866104 44 H 3.376791 5.133216 5.001443 9.872535 6.121813 45 H 2.554157 3.920919 3.532014 8.118893 4.475604 46 H 2.763857 4.791740 4.182530 8.565546 5.078169 47 H 2.689344 4.480406 4.393038 9.430208 5.579038 48 H 3.434342 5.703703 5.399236 10.233822 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029975 9.070169 9.021976 7.912654 6.702651 27 C 8.693298 9.599896 9.351898 8.128968 7.045072 28 C 10.076059 10.982803 10.710407 9.465650 8.406348 29 C 10.839046 11.845439 11.699285 10.509182 9.368531 30 C 10.323040 11.429455 11.446216 10.350783 9.121021 31 C 8.969686 10.100009 10.178272 9.135260 7.873629 32 H 7.939970 8.388757 8.111174 7.339614 6.831260 33 H 9.098640 10.063208 10.119449 9.214471 8.156673 34 H 5.101060 5.995390 5.840149 4.722262 3.528116 35 H 6.800787 8.069974 8.397427 7.540842 6.166311 36 H 2.928298 4.248917 5.272143 5.287049 4.290776 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244140 9.036085 8.656838 7.381839 6.399269 42 H 11.916337 12.911679 12.736608 11.525928 10.407275 43 H 11.054621 12.213237 12.312955 11.263372 10.000972 44 H 7.088608 8.245701 8.555091 7.776988 6.541143 45 H 5.419218 6.517912 6.812273 6.091314 4.901685 46 H 6.433262 7.420255 7.299560 6.144495 4.914650 47 H 6.774084 7.930431 8.086458 7.124094 5.812642 48 H 7.826004 8.928273 8.927697 7.816104 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418133 7.181267 7.194995 33 H 3.148052 3.671412 4.080012 4.070452 3.593779 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294817 8.306242 9.593928 10.024524 9.210550 37 H 8.335421 9.139983 10.509778 11.159149 10.518687 38 H 10.049577 10.624875 12.009993 12.843252 12.381160 39 H 8.134150 8.165357 9.447641 10.583637 10.567302 40 H 5.881422 6.107230 7.446043 8.457288 8.301797 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164121 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651467 4.732518 5.438066 5.221078 47 H 4.004030 4.723071 5.635211 5.956310 5.402184 48 H 2.662847 3.187460 3.923794 4.232186 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431164 5.025819 4.972432 0.000000 35 H 2.829448 7.117592 4.766479 3.474617 0.000000 36 H 7.850856 8.751705 8.539427 5.213478 5.205135 37 H 9.141909 8.403125 9.278304 5.631105 6.814864 38 H 11.035649 9.148980 10.905995 7.020021 8.938914 39 H 9.429284 7.385840 9.487571 5.010225 8.078597 40 H 7.113825 6.459314 7.565824 2.740142 5.624291 41 H 3.368893 5.262532 4.235297 3.170663 4.520359 42 H 3.389605 7.961202 4.837426 6.929718 6.060476 43 H 2.135752 7.984405 4.096579 6.552621 4.572644 44 H 2.806451 5.153991 2.676921 3.641783 2.556998 45 H 4.104404 4.599014 3.786423 2.555018 3.024797 46 H 4.246090 7.405782 6.245021 2.639540 3.062179 47 H 4.424394 8.587177 6.821993 3.871032 2.512281 48 H 3.062550 7.870445 5.725254 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305486 0.000000 38 H 4.707956 2.456672 0.000000 39 H 6.301622 4.959089 4.305484 0.000000 40 H 4.763437 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801685 10.082831 7.316293 5.416289 42 H 11.087529 12.242279 13.914796 11.558863 9.475873 43 H 9.723421 11.167077 13.133715 11.532107 9.223479 44 H 6.023883 7.103626 9.055032 8.290384 6.096598 45 H 4.826064 5.525808 7.338595 6.660683 4.587175 46 H 5.803147 6.868313 8.444947 6.372309 4.036960 47 H 5.371110 6.958259 8.858612 7.544066 5.157578 48 H 6.700436 8.105750 9.917387 8.081588 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986095 4.529432 0.000000 45 H 4.562595 7.194341 6.082807 1.772396 0.000000 46 H 3.490526 6.393233 6.056357 4.762131 4.403986 47 H 4.891518 6.870278 5.982083 4.903899 4.822649 48 H 3.550611 5.129085 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601144932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000053 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2361 1274. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000237 0.000000507 0.000000266 2 9 0.000000390 0.000001023 0.000000613 3 9 -0.000000256 0.000000470 -0.000000111 4 8 -0.000000104 -0.000000040 -0.000000150 5 7 0.000000533 0.000000019 0.000000316 6 7 0.000000698 -0.000000543 0.000000419 7 7 0.000000876 -0.000000476 0.000000498 8 7 -0.000000247 0.000000114 -0.000000592 9 7 -0.000000533 -0.000001992 -0.000001196 10 6 0.000000865 -0.000000686 0.000000301 11 6 0.000000804 -0.000000102 0.000000544 12 6 0.000000448 0.000000104 0.000000341 13 6 0.000000042 0.000000459 0.000000050 14 6 -0.000000238 0.000000377 0.000000200 15 6 -0.000000513 0.000000892 -0.000000067 16 6 -0.000000144 0.000000573 0.000000083 17 6 -0.000000330 0.000000261 0.000000060 18 6 -0.000000159 -0.000000119 0.000000014 19 6 -0.000000348 -0.000001727 -0.000000908 20 6 -0.000000132 -0.000000595 -0.000000352 21 6 -0.000000069 -0.000000721 -0.000000225 22 6 -0.000000123 -0.000001171 -0.000000603 23 6 -0.000000356 -0.000001316 -0.000000730 24 6 -0.000000430 -0.000001085 -0.000000665 25 6 -0.000000341 -0.000000761 -0.000000613 26 6 0.000000066 0.000000563 0.000000148 27 6 -0.000000260 0.000000449 0.000000170 28 6 -0.000000199 0.000000606 0.000000227 29 6 0.000000032 0.000000988 0.000000269 30 6 0.000000058 0.000001138 0.000000630 31 6 0.000000180 0.000000843 0.000000584 32 1 0.000000881 -0.000001026 0.000000260 33 1 0.000000870 0.000000228 0.000000732 34 1 -0.000000110 -0.000000180 -0.000000047 35 1 0.000000013 0.000000844 0.000000337 36 1 -0.000000067 0.000000074 0.000000077 37 1 0.000000004 -0.000000602 -0.000000184 38 1 -0.000000090 -0.000001279 -0.000000561 39 1 -0.000000578 -0.000001264 -0.000000932 40 1 -0.000000450 -0.000000563 -0.000000618 41 1 -0.000000284 0.000000174 -0.000000145 42 1 -0.000000048 0.000001147 0.000000374 43 1 0.000000226 0.000001414 0.000000692 44 1 0.000000607 0.000000446 0.000000619 45 1 0.000000482 0.000000049 0.000000341 46 1 -0.000000691 0.000000546 -0.000000304 47 1 -0.000000653 0.000000979 -0.000000130 48 1 -0.000000560 0.000000956 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 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 0.000000305 RMS 0.000000062 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= 1.27D-11 DEPred=-1.91D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00174 0.00298 0.00323 0.00417 0.00683 Eigenvalues --- 0.00806 0.00954 0.01134 0.01355 0.01631 Eigenvalues --- 0.01805 0.01904 0.02049 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02192 Eigenvalues --- 0.02196 0.02210 0.02219 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02300 0.02422 Eigenvalues --- 0.02494 0.02508 0.03245 0.04612 0.04681 Eigenvalues --- 0.04933 0.05125 0.05439 0.05553 0.05600 Eigenvalues --- 0.05756 0.05931 0.06674 0.06874 0.07232 Eigenvalues --- 0.07426 0.08554 0.08584 0.09771 0.12711 Eigenvalues --- 0.15006 0.15546 0.15751 0.15885 0.15957 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16015 0.16055 0.16153 0.16822 0.18286 Eigenvalues --- 0.18909 0.19527 0.20738 0.22016 0.22154 Eigenvalues --- 0.22475 0.22897 0.23283 0.23386 0.23972 Eigenvalues --- 0.24436 0.24665 0.24878 0.24958 0.25030 Eigenvalues --- 0.25205 0.25252 0.25788 0.25940 0.27503 Eigenvalues --- 0.27796 0.29445 0.29802 0.30636 0.31543 Eigenvalues --- 0.32817 0.33690 0.34450 0.34513 0.34556 Eigenvalues --- 0.34667 0.34780 0.34826 0.35308 0.35364 Eigenvalues --- 0.35419 0.35480 0.35487 0.35500 0.35530 Eigenvalues --- 0.35754 0.35857 0.35971 0.36523 0.36887 Eigenvalues --- 0.40281 0.40341 0.40986 0.41864 0.42439 Eigenvalues --- 0.43026 0.44427 0.45514 0.45985 0.46715 Eigenvalues --- 0.46910 0.46965 0.47555 0.47734 0.48099 Eigenvalues --- 0.48143 0.48812 0.49302 0.51697 0.52392 Eigenvalues --- 0.53022 0.54076 0.54875 0.56804 0.59588 Eigenvalues --- 0.62949 0.68316 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.26766108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74397874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 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 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27961 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 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-3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.395041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976610 6.695391 2 9 0 -1.994763 10.815132 2.800209 3 9 0 2.386992 9.360142 -0.036058 4 8 0 1.081037 8.426399 4.479612 5 7 0 1.111824 11.204080 5.090517 6 7 0 2.122453 10.931600 5.940780 7 7 0 2.691258 12.623074 4.552812 8 7 0 -0.489715 7.380874 6.490457 9 7 0 3.765521 4.212386 11.970403 10 6 0 3.042676 11.807303 5.578969 11 6 0 1.467963 12.209516 4.271973 12 6 0 -0.110353 10.433934 5.116187 13 6 0 -0.055257 9.193686 4.184245 14 6 0 -1.352896 8.342844 4.379038 15 6 0 -1.366126 7.118937 3.456156 16 6 0 -1.476021 7.894199 5.808477 17 6 0 -2.183964 7.277354 8.050516 18 6 0 -0.864690 7.031800 7.769189 19 6 0 2.980424 4.692455 11.260115 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115393 6.360283 10.059255 22 6 0 0.815455 5.786641 10.908692 23 6 0 2.015179 5.282154 10.387289 24 6 0 2.268708 5.360209 9.011603 25 6 0 1.328075 5.933214 8.170886 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289434 1.978298 28 6 0 1.299917 9.719915 0.665793 29 6 0 0.336112 10.505724 0.054413 30 6 0 -0.782376 10.869068 0.796876 31 6 0 -0.895019 10.438602 2.108455 32 1 0 4.000058 11.862256 6.079877 33 1 0 0.813333 12.606008 3.508320 34 1 0 0.898010 7.979860 5.329455 35 1 0 -2.211513 8.977301 4.142469 36 1 0 -2.733961 7.069998 8.957308 37 1 0 -1.029292 6.766942 10.479607 38 1 0 0.623726 5.734107 11.974936 39 1 0 3.197106 4.969600 8.608865 40 1 0 1.518941 5.987346 7.104958 41 1 0 1.958302 8.675424 2.423414 42 1 0 0.459679 10.823437 -0.974744 43 1 0 -1.569167 11.481948 0.371103 44 1 0 -0.941529 11.084427 4.839189 45 1 0 -0.251351 10.109636 6.148701 46 1 0 -0.485229 6.498886 3.638147 47 1 0 -2.260580 6.517141 3.635750 48 1 0 -1.365658 7.427278 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241107 4.792564 0.000000 5 N 5.441368 3.879133 5.595349 2.844234 0.000000 6 N 5.931135 5.179597 6.185633 3.081492 1.348542 7 N 7.626777 5.319687 5.638886 4.495582 2.190270 8 N 2.553703 5.260915 7.401914 2.757513 4.375118 9 N 9.342813 12.683438 13.136013 9.004238 10.161630 10 C 7.211562 5.837954 6.160118 4.060435 2.081023 11 C 6.590680 4.012589 5.246206 3.808517 1.344526 12 C 4.083920 3.009995 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842879 15 C 3.712547 3.806221 5.595038 2.957283 5.049729 16 C 1.734629 4.225000 7.157545 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770205 4.068424 5.337585 19 C 8.183175 11.567614 12.236952 7.970272 9.162799 20 C 3.979680 7.629905 9.467247 4.744796 6.048236 21 C 4.695256 8.721896 10.824806 6.068995 7.046757 22 C 6.069253 9.946384 11.620120 6.954993 7.955353 23 C 6.759236 10.210645 11.198857 6.757185 7.996315 24 C 6.292593 9.301333 9.893110 5.599198 7.131909 25 C 4.977815 7.982391 8.956510 4.461223 6.108803 26 C 5.260865 2.372478 3.623988 2.357417 3.010353 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607705 4.795986 4.704846 31 C 5.602150 1.352677 4.066154 3.684582 3.675060 32 H 7.998874 6.913073 6.802001 4.783999 3.123128 33 H 6.772050 3.405005 5.057140 4.299326 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240124 35 H 2.843547 2.286103 6.225183 3.355301 4.111193 36 H 2.447725 7.244468 10.599507 6.036870 6.843447 37 H 4.419114 8.734594 11.356711 6.573221 7.301703 38 H 6.765921 10.809668 12.669697 7.977309 8.806479 39 H 7.118197 9.739931 9.729740 5.786013 7.456267 40 H 4.921996 7.361013 7.945022 3.610150 5.606964 41 H 6.555301 4.510770 2.588748 2.249345 3.771480 42 H 8.869064 4.502735 2.595554 5.990148 6.112084 43 H 7.364165 2.554668 4.507664 5.765397 5.434867 44 H 4.146851 2.310684 6.149817 3.359343 2.072134 45 H 3.494248 3.840523 6.765637 2.719265 2.043480 46 H 4.204418 4.648743 5.471400 2.622319 5.176757 47 H 3.462216 4.386515 6.569989 3.940022 5.954565 48 H 4.608832 3.468041 4.877587 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430685 0.000000 9 N 9.176266 11.265628 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952673 0.000000 11 C 2.201441 1.321495 5.663034 11.335726 2.085602 12 C 2.431676 3.599826 3.369526 10.035454 3.470145 13 C 3.293658 4.409069 2.965409 10.001797 4.286425 14 C 4.606381 5.891159 2.475592 10.044286 5.723930 15 C 5.734103 6.925355 3.169178 10.357327 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981947 17 C 6.029074 8.036072 2.305425 7.756025 7.344845 18 C 5.241617 7.365609 1.377540 6.858436 6.547519 19 C 8.243687 10.390681 6.482214 1.162477 9.104964 20 C 5.630090 7.867036 2.461139 5.389752 6.853892 21 C 6.547269 8.798907 3.730689 4.829850 7.727638 22 C 7.270419 9.521169 4.875023 3.508333 8.343550 23 C 7.190215 9.401453 5.085707 2.591207 8.170267 24 C 6.363312 8.532794 4.248312 3.508910 7.344864 25 C 5.530667 7.726770 2.867738 4.831016 6.645512 26 C 4.018180 4.363532 4.421577 11.335379 4.647608 27 C 4.390455 4.473138 5.177654 11.501119 4.770123 28 C 5.474508 5.047086 6.526914 12.814300 5.615488 29 C 6.166174 5.501407 7.202037 13.905314 6.288110 30 C 5.907765 5.408301 6.683562 13.778334 6.195137 31 C 4.902541 4.858825 5.358723 12.559635 5.424321 32 H 2.100207 2.150286 6.356840 9.657837 1.081900 33 H 3.230216 2.148920 6.155736 12.279053 3.145710 34 H 3.253575 5.037693 1.905909 8.155898 4.394448 35 H 5.082959 6.123496 3.320575 10.941019 6.138319 36 H 6.898998 8.925763 3.349424 7.712843 8.199072 37 H 6.919453 9.124893 4.072024 5.633690 8.124188 38 H 8.103774 10.335400 5.833619 3.490922 9.145678 39 H 6.619593 8.676585 4.888205 3.492335 7.480529 40 H 5.115192 7.205600 2.520760 5.645366 6.206635 41 H 4.182002 4.544832 4.920313 10.692508 4.576249 42 H 7.113437 6.226758 8.275373 14.906757 7.112737 43 H 6.704643 6.077835 7.445167 14.691807 6.963966 44 H 3.259578 3.955577 4.080089 10.965195 4.116275 45 H 2.520675 4.186070 2.760390 9.208964 3.749305 46 H 5.634810 6.959336 2.985565 9.629302 6.662747 47 H 6.634123 7.914804 3.468624 10.540030 7.738633 48 H 6.076927 6.932235 4.175811 11.318463 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559897 1.532917 0.000000 16 C 5.445168 2.965564 2.519001 1.503242 2.479218 17 C 7.206954 4.782692 4.811629 3.912249 4.669272 18 C 6.669373 4.379721 4.263890 3.667465 4.342958 19 C 10.374386 8.959092 8.918765 8.913597 9.256462 20 C 7.386081 5.359541 5.276007 4.929745 5.473941 21 C 8.379330 6.405355 6.522846 6.142216 6.763194 22 C 9.258787 7.483820 7.588431 7.339775 7.878743 23 C 9.256613 7.670934 7.620009 7.537295 7.927647 24 C 8.367693 6.824725 6.587848 6.593389 6.867905 25 C 7.390066 5.626433 5.332691 5.231829 5.558177 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619725 3.661322 28 C 4.385304 4.722784 3.806957 4.766753 4.653923 29 C 4.687409 5.081933 4.350877 5.121834 5.093113 30 C 4.351681 4.392881 3.848360 4.420315 4.634222 31 C 3.660688 3.108404 2.562015 3.123684 3.613643 32 H 3.130593 4.456936 5.211551 6.628215 7.627510 33 H 1.081162 2.855930 3.585424 4.860583 5.904296 34 H 4.396943 2.661721 1.921873 2.470147 3.062147 35 H 4.899238 2.735833 2.167489 1.093492 2.153886 36 H 8.125465 5.740522 5.870914 4.948538 5.668866 37 H 8.625116 6.561825 6.816848 6.309130 7.040328 38 H 10.098480 8.346837 8.551290 8.271046 8.857024 39 H 8.614811 7.279906 6.928061 7.069139 7.210627 40 H 6.836945 5.136337 4.614031 4.607218 4.787261 41 H 4.018384 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434741 6.172662 6.057207 43 H 4.997029 5.073686 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281073 6.755799 27 C 4.868263 7.229989 6.544776 10.512210 7.359941 28 C 6.122604 8.522774 7.897450 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869168 8.214630 7.958928 12.719614 9.088174 31 C 4.527882 6.852952 6.606900 11.479989 7.760444 32 H 6.768056 7.946501 7.060655 8.903964 7.156900 33 H 5.721277 7.616422 7.214053 11.287645 8.079039 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183330 5.881615 4.632053 2.674489 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638027 10.050814 9.622205 13.915275 10.609182 43 H 6.515033 8.776672 8.662088 13.614940 9.866108 44 H 3.376797 5.133232 5.001459 9.872554 6.121832 45 H 2.554159 3.920932 3.532030 8.118914 4.475624 46 H 2.763857 4.791734 4.182523 8.565533 5.078159 47 H 2.689343 4.480397 4.393029 9.430194 5.579026 48 H 3.434342 5.703699 5.399232 10.233812 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070190 9.021979 7.912637 6.702630 27 C 8.693319 9.599913 9.351898 8.128948 7.045050 28 C 10.076078 10.982820 10.710406 9.465629 8.406327 29 C 10.839068 11.845459 11.699285 10.509163 9.368510 30 C 10.323064 11.429477 11.446219 10.350766 9.121002 31 C 8.969711 10.100031 10.178276 9.135244 7.873611 32 H 7.940031 8.388817 8.111183 7.339564 6.831205 33 H 9.098701 10.063263 10.119460 9.214436 8.156633 34 H 5.101080 5.995407 5.840151 4.722245 3.528094 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656836 7.381817 6.399245 42 H 11.916357 12.911698 12.736608 11.525908 10.407254 43 H 11.054645 12.213260 12.312959 11.263357 10.000954 44 H 7.088662 8.245751 8.555111 7.776975 6.541125 45 H 5.419276 6.517965 6.812295 6.091301 4.901665 46 H 6.433243 7.420236 7.299548 6.144492 4.914650 47 H 6.774057 7.930404 8.086444 7.124095 5.812648 48 H 7.825993 8.928262 8.927688 7.816099 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418153 7.181288 7.195012 33 H 3.148033 3.671382 4.079982 4.070430 3.593769 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335463 9.140021 10.509815 11.159189 10.518730 38 H 10.049610 10.624904 12.010022 12.843283 12.381194 39 H 8.134117 8.165320 9.447604 10.583601 10.567269 40 H 5.881378 6.107184 7.445999 8.457247 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221073 47 H 4.004028 4.723067 5.635206 5.956305 5.402180 48 H 2.662844 3.187456 3.923789 4.232180 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025817 4.972418 0.000000 35 H 2.829447 7.117593 4.766482 3.474616 0.000000 36 H 7.850859 8.751706 8.539448 5.213480 5.205135 37 H 9.141953 8.403226 9.278405 5.631139 6.814885 38 H 11.035684 9.149074 10.906079 7.020047 8.938928 39 H 9.429253 7.385745 9.487500 5.010194 8.078585 40 H 7.113785 6.459203 7.565737 2.740088 5.624275 41 H 3.368892 5.262545 4.235264 3.170662 4.520358 42 H 3.389605 7.961225 4.837406 6.929718 6.060475 43 H 2.135752 7.984422 4.096577 6.552620 4.572643 44 H 2.806450 5.153990 2.676931 3.641786 2.557002 45 H 4.104402 4.599010 3.786428 2.555022 3.024795 46 H 4.246086 7.405780 6.245002 2.639537 3.062179 47 H 4.424392 8.587176 6.821984 3.871030 2.512282 48 H 3.062546 7.870450 5.725238 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082857 7.316254 5.416240 42 H 11.087529 12.242318 13.914827 11.558827 9.475832 43 H 9.723423 11.167121 13.133750 11.532075 9.223441 44 H 6.023899 7.103711 9.055101 8.290349 6.096546 45 H 4.826077 5.525897 7.338666 6.660648 4.587116 46 H 5.803141 6.868292 8.444923 6.372311 4.036973 47 H 5.371100 6.958222 8.858577 7.544077 5.157603 48 H 6.700430 8.105740 9.917373 8.081585 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393227 6.056352 4.762132 4.403986 47 H 4.891514 6.870272 5.982080 4.903903 4.822649 48 H 3.550609 5.129079 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599900050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000056 -0.000005 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1612. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1612. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000150 0.000000641 0.000000187 2 9 0.000000295 0.000001076 0.000000625 3 9 -0.000000339 0.000000503 -0.000000028 4 8 -0.000000080 0.000000040 -0.000000223 5 7 0.000000678 -0.000000168 0.000000391 6 7 0.000000650 -0.000000485 0.000000340 7 7 0.000000941 -0.000000388 0.000000450 8 7 -0.000000177 0.000000034 0.000000153 9 7 -0.000000396 -0.000002064 -0.000001073 10 6 0.000000757 -0.000000794 0.000000305 11 6 0.000000806 -0.000000012 0.000000669 12 6 0.000000520 0.000000065 0.000000366 13 6 0.000000086 0.000000398 0.000000215 14 6 -0.000000108 0.000000679 0.000000137 15 6 -0.000000567 0.000000724 -0.000000086 16 6 -0.000000204 0.000000250 0.000000000 17 6 0.000000139 0.000000176 -0.000000122 18 6 -0.000000145 -0.000000273 -0.000000097 19 6 -0.000000428 -0.000001706 -0.000000974 20 6 -0.000000253 -0.000000456 -0.000000380 21 6 -0.000000112 -0.000000737 -0.000000483 22 6 -0.000000072 -0.000001097 -0.000000538 23 6 -0.000000393 -0.000001279 -0.000000769 24 6 -0.000000499 -0.000001154 -0.000000810 25 6 -0.000000365 -0.000000744 -0.000000487 26 6 0.000000013 0.000000537 0.000000288 27 6 -0.000000036 0.000000394 -0.000000040 28 6 -0.000000198 0.000000649 0.000000111 29 6 -0.000000041 0.000000986 0.000000393 30 6 0.000000184 0.000001112 0.000000486 31 6 0.000000057 0.000001016 0.000000387 32 1 0.000000899 -0.000001016 0.000000250 33 1 0.000000806 0.000000256 0.000000690 34 1 -0.000000238 -0.000000121 -0.000000048 35 1 -0.000000007 0.000000909 0.000000326 36 1 0.000000022 0.000000155 0.000000026 37 1 0.000000057 -0.000000549 -0.000000191 38 1 -0.000000052 -0.000001251 -0.000000531 39 1 -0.000000597 -0.000001290 -0.000000896 40 1 -0.000000495 -0.000000620 -0.000000557 41 1 -0.000000242 0.000000141 -0.000000116 42 1 -0.000000047 0.000001130 0.000000433 43 1 0.000000259 0.000001388 0.000000736 44 1 0.000000566 0.000000426 0.000000557 45 1 0.000000447 0.000000034 0.000000370 46 1 -0.000000672 0.000000535 -0.000000288 47 1 -0.000000698 0.000000959 -0.000000122 48 1 -0.000000573 0.000000993 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000169 RMS 0.000000047 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= -5.46D-12 DEPred=-2.40D-11 R= 2.28D-01 Trust test= 2.28D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00292 0.00323 0.00414 0.00670 Eigenvalues --- 0.00807 0.00958 0.01147 0.01346 0.01631 Eigenvalues --- 0.01805 0.01908 0.02051 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 0.02269 0.02299 0.02423 Eigenvalues --- 0.02494 0.02508 0.03247 0.04620 0.04679 Eigenvalues --- 0.04957 0.05131 0.05440 0.05552 0.05599 Eigenvalues --- 0.05799 0.05938 0.06678 0.06869 0.07238 Eigenvalues --- 0.07426 0.08563 0.08589 0.09773 0.12704 Eigenvalues --- 0.14954 0.15554 0.15755 0.15902 0.15958 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16015 0.16057 0.16154 0.16808 0.18355 Eigenvalues --- 0.18942 0.19550 0.20737 0.22019 0.22188 Eigenvalues --- 0.22496 0.22898 0.23283 0.23388 0.23968 Eigenvalues --- 0.24459 0.24669 0.24883 0.24957 0.25030 Eigenvalues --- 0.25204 0.25242 0.25787 0.25975 0.27489 Eigenvalues --- 0.27785 0.29435 0.29792 0.30628 0.31523 Eigenvalues --- 0.32790 0.33687 0.34454 0.34512 0.34554 Eigenvalues --- 0.34674 0.34785 0.34829 0.35311 0.35366 Eigenvalues --- 0.35419 0.35481 0.35486 0.35502 0.35533 Eigenvalues --- 0.35752 0.35859 0.35974 0.36526 0.36898 Eigenvalues --- 0.40274 0.40352 0.40989 0.41864 0.42436 Eigenvalues --- 0.42996 0.44495 0.45511 0.45976 0.46709 Eigenvalues --- 0.46888 0.46967 0.47559 0.47742 0.48099 Eigenvalues --- 0.48162 0.48783 0.49383 0.51752 0.52374 Eigenvalues --- 0.52991 0.54063 0.54861 0.56768 0.59577 Eigenvalues --- 0.62859 0.68335 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.47373813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78533940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.120010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976601 6.695384 2 9 0 -1.994763 10.815129 2.800210 3 9 0 2.387000 9.360159 -0.036054 4 8 0 1.081038 8.426393 4.479608 5 7 0 1.111818 11.204076 5.090522 6 7 0 2.122455 10.931591 5.940775 7 7 0 2.691240 12.623086 4.552824 8 7 0 -0.489714 7.380865 6.490451 9 7 0 3.765520 4.212393 11.970408 10 6 0 3.042671 11.807304 5.578968 11 6 0 1.467946 12.209525 4.271989 12 6 0 -0.110355 10.433924 5.116190 13 6 0 -0.055256 9.193680 4.184243 14 6 0 -1.352895 8.342836 4.379033 15 6 0 -1.366122 7.118931 3.456147 16 6 0 -1.476021 7.894187 5.808470 17 6 0 -2.183962 7.277350 8.050511 18 6 0 -0.864689 7.031794 7.769184 19 6 0 2.980423 4.692461 11.260119 20 6 0 0.122880 6.437197 8.679383 21 6 0 -0.115374 6.360326 10.059257 22 6 0 0.815474 5.786687 10.908697 23 6 0 2.015178 5.282158 10.387291 24 6 0 2.268690 5.360169 9.011599 25 6 0 1.328058 5.933172 8.170880 26 6 0 0.068979 9.646648 2.734864 27 6 0 1.185380 9.289439 1.978298 28 6 0 1.299924 9.719927 0.665796 29 6 0 0.336117 10.505737 0.054418 30 6 0 -0.782372 10.869075 0.796880 31 6 0 -0.895017 10.438603 2.108457 32 1 0 4.000055 11.862256 6.079870 33 1 0 0.813308 12.606023 3.508346 34 1 0 0.898010 7.979853 5.329451 35 1 0 -2.211512 8.977293 4.142464 36 1 0 -2.733958 7.069994 8.957304 37 1 0 -1.029257 6.767019 10.479611 38 1 0 0.623760 5.734187 11.974946 39 1 0 3.197073 4.969527 8.608859 40 1 0 1.518909 5.987270 7.104948 41 1 0 1.958307 8.675430 2.423414 42 1 0 0.459687 10.823454 -0.974738 43 1 0 -1.569164 11.481956 0.371109 44 1 0 -0.941534 11.084415 4.839195 45 1 0 -0.251351 10.109621 6.148704 46 1 0 -0.485226 6.498880 3.638137 47 1 0 -2.260577 6.517135 3.635738 48 1 0 -1.365653 7.427275 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879130 5.595346 2.844237 0.000000 6 N 5.931136 5.179594 6.185618 3.081489 1.348542 7 N 7.626771 5.319680 5.638888 4.495592 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375117 9 N 9.342812 12.683435 13.136018 9.004239 10.161624 10 C 7.211561 5.837949 6.160106 4.060437 2.081023 11 C 6.590671 4.012584 5.246216 3.808529 1.344526 12 C 4.083914 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595043 2.957283 5.049731 16 C 1.734629 4.225000 7.157547 2.930473 4.262361 17 C 1.713050 6.333826 9.519682 4.973115 5.919703 18 C 2.540641 6.346763 8.770206 4.068423 5.337579 19 C 8.183174 11.567611 12.236956 7.970272 9.162792 20 C 3.979680 7.629901 9.467249 4.744795 6.048228 21 C 4.695256 8.721878 10.824796 6.068980 7.046719 22 C 6.069253 9.946368 11.620112 6.954981 7.955319 23 C 6.759235 10.210642 11.198860 6.757184 7.996308 24 C 6.292591 9.301343 9.893126 5.599212 7.131931 25 C 4.977814 7.982402 8.956527 4.461239 6.108829 26 C 5.260864 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945796 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998876 6.913067 6.801982 4.783999 3.123128 33 H 6.772037 3.404999 5.057164 4.299342 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843437 37 H 4.419115 8.734563 11.356690 6.573195 7.301641 38 H 6.765922 10.809644 12.669681 7.977290 8.806428 39 H 7.118195 9.739951 9.729768 5.786038 7.456312 40 H 4.921994 7.361038 7.945053 3.610188 5.607022 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765397 5.434863 44 H 4.146840 2.310685 6.149818 3.359343 2.072134 45 H 3.494243 3.840526 6.765636 2.719264 2.043480 46 H 4.204421 4.648745 5.471406 2.622320 5.176759 47 H 3.462220 4.386516 6.569994 3.940022 5.954566 48 H 4.608834 3.468042 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430688 0.000000 9 N 9.176261 11.265629 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952672 0.000000 11 C 2.201441 1.321495 5.663035 11.335724 2.085602 12 C 2.431677 3.599826 3.369521 10.035445 3.470145 13 C 3.293655 4.409072 2.965408 10.001795 4.286425 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734102 6.925361 3.169180 10.357334 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029071 8.036063 2.305424 7.756023 7.344842 18 C 5.241614 7.365606 1.377539 6.858436 6.547518 19 C 8.243682 10.390681 6.482214 1.162477 9.104963 20 C 5.630085 7.867032 2.461139 5.389751 6.853889 21 C 6.547232 8.798867 3.730685 4.829850 7.727600 22 C 7.270385 9.521133 4.875020 3.508333 8.343515 23 C 7.190209 9.401452 5.085707 2.591207 8.170265 24 C 6.363339 8.532830 4.248316 3.508909 7.344899 25 C 5.530699 7.726807 2.867743 4.831016 6.645550 26 C 4.018172 4.363533 4.421577 11.335379 4.647602 27 C 4.390443 4.473142 5.177655 11.501121 4.770115 28 C 5.474495 5.047087 6.526915 12.814303 5.615476 29 C 6.166162 5.501403 7.202038 13.905316 6.288097 30 C 5.907756 5.408295 6.683562 13.778333 6.195126 31 C 4.902534 4.858821 5.358723 12.559633 5.424313 32 H 2.100207 2.150286 6.356844 9.657838 1.081900 33 H 3.230217 2.148920 6.155737 12.279050 3.145710 34 H 3.253574 5.037702 1.905908 8.155898 4.394452 35 H 5.082959 6.123494 3.320574 10.941019 6.138317 36 H 6.898994 8.925752 3.349423 7.712839 8.199066 37 H 6.919391 9.124824 4.072015 5.633691 8.124122 38 H 8.103722 10.335342 5.833614 3.490922 9.145622 39 H 6.619644 8.676650 4.888211 3.492334 7.480593 40 H 5.115259 7.205674 2.520770 5.645366 6.206710 41 H 4.181989 4.544840 4.920314 10.692512 4.576243 42 H 7.113424 6.226752 8.275375 14.906759 7.112723 43 H 6.704635 6.077825 7.445167 14.691805 6.963955 44 H 3.259580 3.955574 4.080082 10.965183 4.116275 45 H 2.520679 4.186070 2.760384 9.208952 3.749307 46 H 5.634809 6.959346 2.985568 9.629310 6.662750 47 H 6.634123 7.914808 3.468627 10.540038 7.738635 48 H 6.076923 6.932239 4.175812 11.318470 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811625 3.912249 4.669276 18 C 6.669367 4.379712 4.263887 3.667465 4.342962 19 C 10.374383 8.959083 8.918763 8.913598 9.256468 20 C 7.386075 5.359531 5.276004 4.929745 5.473947 21 C 8.379291 6.405321 6.522829 6.142211 6.763203 22 C 9.258751 7.483790 7.588416 7.339771 7.878753 23 C 9.256609 7.670925 7.620006 7.537296 7.927653 24 C 8.367722 6.824738 6.587859 6.593394 6.867907 25 C 7.390097 5.626449 5.332705 5.231834 5.558177 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351680 4.392881 3.848360 4.420316 4.634226 31 C 3.660687 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081163 2.855929 3.585432 4.860586 5.904305 34 H 4.396952 2.661719 1.921872 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948538 5.668871 37 H 8.625049 6.561772 6.816818 6.309120 7.040338 38 H 10.098425 8.346794 8.551268 8.271040 8.857035 39 H 8.614865 7.279934 6.928083 7.069148 7.210626 40 H 6.837010 5.136378 4.614062 4.607229 4.787255 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172664 6.057211 43 H 4.997025 5.073687 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176351 2.732520 4.175740 46 H 6.068617 4.220159 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541132 4.942204 3.762444 2.451172 2.423810 25 C 4.158055 3.762391 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281072 6.755797 27 C 4.868265 7.229989 6.544776 10.512212 7.359941 28 C 6.122605 8.522773 7.897451 11.846484 8.739527 29 C 6.573672 8.983919 8.545632 12.897840 9.538791 30 C 5.869169 8.214628 7.958927 12.719613 9.088173 31 C 4.527883 6.852950 6.606898 11.479988 7.760441 32 H 6.768060 7.946500 7.060657 8.903965 7.156900 33 H 5.721276 7.616407 7.214045 11.287641 8.079031 34 H 2.423391 4.170879 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183335 5.881610 4.632052 2.674488 3.407300 40 H 3.779788 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746595 6.893158 42 H 7.638029 10.050814 9.622205 13.915276 10.609182 43 H 6.515034 8.776669 8.662087 13.614938 9.866106 44 H 3.376792 5.133218 5.001448 9.872543 6.121819 45 H 2.554158 3.920921 3.532019 8.118901 4.475611 46 H 2.763857 4.791740 4.182528 8.565541 5.078166 47 H 2.689344 4.480404 4.393035 9.430202 5.579034 48 H 3.434342 5.703703 5.399235 10.233818 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029983 9.070176 9.021978 7.912649 6.702645 27 C 8.693306 9.599903 9.351899 8.128963 7.045066 28 C 10.076066 10.982809 10.710408 9.465644 8.406342 29 C 10.839054 11.845447 11.699286 10.509177 9.368525 30 C 10.323049 11.429463 11.446218 10.350779 9.121016 31 C 8.969695 10.100017 10.178274 9.135256 7.873624 32 H 7.939995 8.388782 8.111184 7.339604 6.831246 33 H 9.098661 10.063228 10.119456 9.214463 8.156662 34 H 5.101067 5.995396 5.840151 4.722257 3.528110 35 H 6.800791 8.069977 8.397428 7.540840 6.166309 36 H 2.928295 4.248915 5.272145 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244147 9.036091 8.656839 7.381834 6.399262 42 H 11.916344 12.911686 12.736609 11.525923 10.407269 43 H 11.054629 12.213246 12.312957 11.263368 10.000966 44 H 7.088626 8.245718 8.555098 7.776984 6.541138 45 H 5.419237 6.517930 6.812282 6.091311 4.901679 46 H 6.433256 7.420249 7.299556 6.144494 4.914650 47 H 6.774075 7.930422 8.086453 7.124093 5.812644 48 H 7.826000 8.928269 8.927694 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418137 7.181271 7.194998 33 H 3.148047 3.671404 4.080004 4.070446 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335435 9.139996 10.509791 11.159163 10.518702 38 H 10.049589 10.624885 12.010004 12.843263 12.381172 39 H 8.134140 8.165347 9.447631 10.583627 10.567292 40 H 5.881409 6.107216 7.446029 8.457276 8.301785 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732516 5.438065 5.221076 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025820 4.972429 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850856 8.751704 8.539430 5.213478 5.205135 37 H 9.141924 8.403162 9.278337 5.631116 6.814871 38 H 11.035661 9.149017 10.906024 7.020030 8.938919 39 H 9.429275 7.385816 9.487552 5.010216 8.078593 40 H 7.113812 6.459282 7.565798 2.740125 5.624286 41 H 3.368893 5.262534 4.235288 3.170664 4.520359 42 H 3.389605 7.961206 4.837420 6.929718 6.060476 43 H 2.135752 7.984409 4.096578 6.552621 4.572644 44 H 2.806451 5.153990 2.676924 3.641783 2.556998 45 H 4.104404 4.599013 3.786425 2.555019 3.024797 46 H 4.246089 7.405782 6.245016 2.639539 3.062179 47 H 4.424394 8.587177 6.821991 3.871031 2.512281 48 H 3.062549 7.870447 5.725250 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301627 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801697 10.082841 7.316282 5.416274 42 H 11.087528 12.242292 13.914807 11.558852 9.475861 43 H 9.723421 11.167092 13.133727 11.532098 9.223467 44 H 6.023884 7.103654 9.055055 8.290374 6.096581 45 H 4.826065 5.525837 7.338619 6.660673 4.587156 46 H 5.803146 6.868307 8.444939 6.372309 4.036964 47 H 5.371109 6.958246 8.858600 7.544068 5.157586 48 H 6.700435 8.105746 9.917382 8.081587 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056355 4.762131 4.403986 47 H 4.891518 6.870277 5.982082 4.903900 4.822649 48 H 3.550612 5.129084 4.542025 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600114721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000036 0.000004 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1458 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 757. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000068 0.000000528 0.000000297 2 9 0.000000340 0.000001049 0.000000640 3 9 -0.000000291 0.000000477 -0.000000074 4 8 -0.000000101 -0.000000059 -0.000000103 5 7 0.000000540 -0.000000110 0.000000418 6 7 0.000000658 -0.000000501 0.000000271 7 7 0.000000978 -0.000000448 0.000000561 8 7 -0.000000200 -0.000000024 -0.000000408 9 7 -0.000000512 -0.000002001 -0.000001174 10 6 0.000000866 -0.000000674 0.000000330 11 6 0.000000772 -0.000000126 0.000000536 12 6 0.000000442 0.000000207 0.000000366 13 6 0.000000041 0.000000392 0.000000104 14 6 -0.000000208 0.000000479 0.000000103 15 6 -0.000000514 0.000000860 -0.000000077 16 6 -0.000000015 0.000000525 0.000000162 17 6 -0.000000261 0.000000176 0.000000070 18 6 -0.000000149 0.000000017 -0.000000157 19 6 -0.000000349 -0.000001733 -0.000000914 20 6 -0.000000164 -0.000000598 -0.000000344 21 6 -0.000000110 -0.000000705 -0.000000285 22 6 -0.000000168 -0.000001148 -0.000000563 23 6 -0.000000306 -0.000001339 -0.000000691 24 6 -0.000000419 -0.000001095 -0.000000724 25 6 -0.000000410 -0.000000727 -0.000000643 26 6 0.000000025 0.000000563 0.000000188 27 6 -0.000000208 0.000000431 0.000000122 28 6 -0.000000193 0.000000632 0.000000170 29 6 0.000000011 0.000000979 0.000000326 30 6 0.000000112 0.000001128 0.000000571 31 6 0.000000180 0.000000863 0.000000526 32 1 0.000000881 -0.000001027 0.000000251 33 1 0.000000832 0.000000243 0.000000688 34 1 -0.000000095 -0.000000166 -0.000000111 35 1 -0.000000024 0.000000865 0.000000326 36 1 -0.000000047 0.000000096 0.000000031 37 1 0.000000038 -0.000000594 -0.000000188 38 1 -0.000000082 -0.000001265 -0.000000538 39 1 -0.000000564 -0.000001280 -0.000000938 40 1 -0.000000461 -0.000000569 -0.000000589 41 1 -0.000000268 0.000000155 -0.000000134 42 1 -0.000000048 0.000001142 0.000000393 43 1 0.000000233 0.000001409 0.000000708 44 1 0.000000585 0.000000445 0.000000606 45 1 0.000000471 0.000000026 0.000000341 46 1 -0.000000683 0.000000544 -0.000000291 47 1 -0.000000662 0.000000987 -0.000000116 48 1 -0.000000561 0.000000971 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 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 0.000000165 RMS 0.000000041 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= -8.64D-12 DEPred=-1.12D-11 R= 7.71D-01 Trust test= 7.71D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00176 0.00297 0.00323 0.00417 0.00678 Eigenvalues --- 0.00806 0.00954 0.01133 0.01356 0.01631 Eigenvalues --- 0.01805 0.01906 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02299 0.02421 Eigenvalues --- 0.02494 0.02507 0.03245 0.04616 0.04679 Eigenvalues --- 0.04935 0.05126 0.05443 0.05553 0.05599 Eigenvalues --- 0.05765 0.05933 0.06681 0.06874 0.07235 Eigenvalues --- 0.07433 0.08557 0.08588 0.09775 0.12713 Eigenvalues --- 0.15002 0.15555 0.15755 0.15883 0.15957 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16016 0.16057 0.16157 0.16828 0.18291 Eigenvalues --- 0.18914 0.19508 0.20741 0.22016 0.22149 Eigenvalues --- 0.22457 0.22901 0.23285 0.23387 0.23971 Eigenvalues --- 0.24445 0.24671 0.24884 0.24954 0.25033 Eigenvalues --- 0.25206 0.25246 0.25790 0.25942 0.27532 Eigenvalues --- 0.27790 0.29448 0.29803 0.30655 0.31522 Eigenvalues --- 0.32810 0.33696 0.34451 0.34512 0.34554 Eigenvalues --- 0.34668 0.34782 0.34826 0.35315 0.35369 Eigenvalues --- 0.35419 0.35480 0.35488 0.35502 0.35540 Eigenvalues --- 0.35751 0.35862 0.35973 0.36531 0.36893 Eigenvalues --- 0.40273 0.40349 0.40976 0.41866 0.42440 Eigenvalues --- 0.43021 0.44464 0.45515 0.45991 0.46717 Eigenvalues --- 0.46903 0.46965 0.47565 0.47745 0.48100 Eigenvalues --- 0.48188 0.48837 0.49325 0.51676 0.52362 Eigenvalues --- 0.53016 0.54056 0.54851 0.56756 0.59593 Eigenvalues --- 0.62923 0.68307 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=-2.85266331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76086238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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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2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.002791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976607 6.695390 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386992 9.360143 -0.036058 4 8 0 1.081037 8.426398 4.479611 5 7 0 1.111824 11.204079 5.090518 6 7 0 2.122453 10.931598 5.940781 7 7 0 2.691259 12.623072 4.552814 8 7 0 -0.489715 7.380874 6.490456 9 7 0 3.765523 4.212390 11.970403 10 6 0 3.042677 11.807300 5.578971 11 6 0 1.467964 12.209515 4.271975 12 6 0 -0.110353 10.433933 5.116187 13 6 0 -0.055257 9.193685 4.184245 14 6 0 -1.352897 8.342843 4.379038 15 6 0 -1.366127 7.118937 3.456155 16 6 0 -1.476022 7.894198 5.808476 17 6 0 -2.183965 7.277352 8.050515 18 6 0 -0.864690 7.031799 7.769188 19 6 0 2.980425 4.692459 11.260116 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115392 6.360286 10.059254 22 6 0 0.815457 5.786646 10.908692 23 6 0 2.015179 5.282157 10.387289 24 6 0 2.268708 5.360209 9.011603 25 6 0 1.328074 5.933212 8.170885 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289434 1.978298 28 6 0 1.299918 9.719916 0.665793 29 6 0 0.336112 10.505726 0.054414 30 6 0 -0.782376 10.869069 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862252 6.079878 33 1 0 0.813334 12.606008 3.508322 34 1 0 0.898009 7.979859 5.329454 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733961 7.069994 8.957306 37 1 0 -1.029290 6.766947 10.479607 38 1 0 0.623728 5.734113 11.974936 39 1 0 3.197105 4.969598 8.608865 40 1 0 1.518939 5.987342 7.104957 41 1 0 1.958302 8.675424 2.423414 42 1 0 0.459680 10.823439 -0.974743 43 1 0 -1.569167 11.481950 0.371104 44 1 0 -0.941529 11.084427 4.839189 45 1 0 -0.251352 10.109634 6.148702 46 1 0 -0.485230 6.498886 3.638144 47 1 0 -2.260581 6.517141 3.635748 48 1 0 -1.365659 7.427279 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879134 5.595349 2.844234 0.000000 6 N 5.931136 5.179598 6.185633 3.081492 1.348542 7 N 7.626778 5.319687 5.638885 4.495581 2.190270 8 N 2.553703 5.260915 7.401914 2.757513 4.375117 9 N 9.342813 12.683437 13.136012 9.004237 10.161626 10 C 7.211562 5.837955 6.160117 4.060434 2.081023 11 C 6.590681 4.012590 5.246206 3.808517 1.344526 12 C 4.083921 3.009995 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842879 15 C 3.712546 3.806221 5.595038 2.957283 5.049729 16 C 1.734629 4.225000 7.157545 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068424 5.337583 19 C 8.183175 11.567613 12.236951 7.970271 9.162794 20 C 3.979680 7.629904 9.467247 4.744796 6.048233 21 C 4.695256 8.721894 10.824805 6.068993 7.046753 22 C 6.069253 9.946382 11.620119 6.954992 7.955348 23 C 6.759236 10.210644 11.198856 6.757184 7.996311 24 C 6.292592 9.301333 9.893110 5.599198 7.131907 25 C 4.977815 7.982391 8.956510 4.461223 6.108802 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607705 4.795986 4.704846 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998875 6.913073 6.802000 4.783998 3.123128 33 H 6.772051 3.405006 5.057140 4.299326 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240123 35 H 2.843548 2.286103 6.225183 3.355301 4.111193 36 H 2.447725 7.244469 10.599507 6.036870 6.843447 37 H 4.419114 8.734592 11.356710 6.573219 7.301697 38 H 6.765921 10.809666 12.669695 7.977307 8.806473 39 H 7.118197 9.739931 9.729741 5.786013 7.456266 40 H 4.921996 7.361014 7.945024 3.610152 5.606964 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146852 2.310684 6.149816 3.359343 2.072134 45 H 3.494249 3.840523 6.765637 2.719266 2.043480 46 H 4.204418 4.648743 5.471400 2.622319 5.176756 47 H 3.462215 4.386515 6.569989 3.940022 5.954565 48 H 4.608831 3.468040 4.877588 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430684 0.000000 9 N 9.176261 11.265622 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952666 0.000000 11 C 2.201441 1.321496 5.663033 11.335721 2.085602 12 C 2.431676 3.599826 3.369525 10.035451 3.470145 13 C 3.293658 4.409069 2.965409 10.001796 4.286425 14 C 4.606381 5.891159 2.475592 10.044286 5.723929 15 C 5.734103 6.925355 3.169179 10.357329 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029073 8.036071 2.305424 7.756025 7.344845 18 C 5.241615 7.365607 1.377539 6.858436 6.547517 19 C 8.243682 10.390676 6.482214 1.162477 9.104957 20 C 5.630086 7.867032 2.461139 5.389752 6.853888 21 C 6.547263 8.798901 3.730689 4.829850 7.727632 22 C 7.270413 9.521163 4.875023 3.508333 8.343544 23 C 7.190210 9.401448 5.085707 2.591207 8.170261 24 C 6.363309 8.532791 4.248313 3.508909 7.344860 25 C 5.530665 7.726768 2.867739 4.831016 6.645509 26 C 4.018180 4.363532 4.421577 11.335378 4.647608 27 C 4.390455 4.473138 5.177654 11.501118 4.770122 28 C 5.474508 5.047086 6.526914 12.814299 5.615487 29 C 6.166175 5.501407 7.202037 13.905313 6.288110 30 C 5.907766 5.408302 6.683562 13.778332 6.195137 31 C 4.902541 4.858826 5.358723 12.559633 5.424321 32 H 2.100207 2.150286 6.356838 9.657829 1.081900 33 H 3.230216 2.148920 6.155735 12.279049 3.145710 34 H 3.253574 5.037692 1.905908 8.155897 4.394447 35 H 5.082959 6.123496 3.320575 10.941019 6.138318 36 H 6.898997 8.925763 3.349424 7.712843 8.199071 37 H 6.919446 9.124887 4.072023 5.633690 8.124181 38 H 8.103767 10.335392 5.833618 3.490922 9.145670 39 H 6.619591 8.676583 4.888205 3.492335 7.480526 40 H 5.115193 7.205601 2.520761 5.645366 6.206635 41 H 4.182001 4.544831 4.920313 10.692508 4.576249 42 H 7.113438 6.226758 8.275373 14.906756 7.112737 43 H 6.704644 6.077835 7.445167 14.691805 6.963967 44 H 3.259578 3.955577 4.080089 10.965192 4.116275 45 H 2.520676 4.186071 2.760389 9.208962 3.749305 46 H 5.634810 6.959336 2.985566 9.629304 6.662747 47 H 6.634123 7.914804 3.468625 10.540032 7.738633 48 H 6.076927 6.932235 4.175811 11.318465 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669371 4.379720 4.263889 3.667465 4.342958 19 C 10.374381 8.959090 8.918764 8.913597 9.256463 20 C 7.386079 5.359539 5.276006 4.929745 5.473942 21 C 8.379325 6.405352 6.522845 6.142215 6.763195 22 C 9.258781 7.483817 7.588429 7.339774 7.878745 23 C 9.256609 7.670932 7.620008 7.537295 7.927649 24 C 8.367691 6.824724 6.587847 6.593389 6.867907 25 C 7.390064 5.626432 5.332691 5.231829 5.558178 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619725 3.661322 28 C 4.385304 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093113 30 C 4.351682 4.392881 3.848360 4.420315 4.634222 31 C 3.660688 3.108404 2.562015 3.123684 3.613643 32 H 3.130593 4.456936 5.211550 6.628214 7.627510 33 H 1.081162 2.855930 3.585424 4.860583 5.904296 34 H 4.396942 2.661720 1.921873 2.470147 3.062148 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740522 5.870914 4.948538 5.668866 37 H 8.625110 6.561821 6.816845 6.309129 7.040329 38 H 10.098474 8.346833 8.551288 8.271045 8.857025 39 H 8.614809 7.279906 6.928061 7.069140 7.210629 40 H 6.836945 5.136338 4.614032 4.607219 4.787262 41 H 4.018383 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434741 6.172662 6.057207 43 H 4.997030 5.073686 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175739 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868263 7.229989 6.544776 10.512209 7.359940 28 C 6.122604 8.522773 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897838 9.538791 30 C 5.869168 8.214630 7.958928 12.719613 9.088174 31 C 4.527882 6.852953 6.606900 11.479988 7.760443 32 H 6.768055 7.946500 7.060653 8.903957 7.156896 33 H 5.721277 7.616422 7.214052 11.287641 8.079036 34 H 2.423391 4.170881 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183330 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746591 6.893157 42 H 7.638027 10.050814 9.622205 13.915274 10.609182 43 H 6.515033 8.776672 8.662088 13.614939 9.866107 44 H 3.376797 5.133233 5.001459 9.872552 6.121830 45 H 2.554159 3.920932 3.532029 8.118912 4.475622 46 H 2.763857 4.791734 4.182524 8.565535 5.078160 47 H 2.689343 4.480397 4.393029 9.430196 5.579028 48 H 3.434342 5.703699 5.399232 10.233814 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021978 7.912637 6.702631 27 C 8.693317 9.599912 9.351897 8.128948 7.045050 28 C 10.076077 10.982818 10.710406 9.465629 8.406327 29 C 10.839067 11.845457 11.699285 10.509163 9.368510 30 C 10.323063 11.429475 11.446218 10.350766 9.121002 31 C 8.969710 10.100030 10.178275 9.135244 7.873611 32 H 7.940025 8.388809 8.111176 7.339560 6.831202 33 H 9.098696 10.063259 10.119457 9.214434 8.156632 34 H 5.101079 5.995406 5.840150 4.722244 3.528094 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656836 7.381817 6.399245 42 H 11.916356 12.911696 12.736607 11.525908 10.407255 43 H 11.054644 12.213258 12.312958 11.263357 10.000954 44 H 7.088659 8.245748 8.555108 7.776974 6.541125 45 H 5.419273 6.517961 6.812292 6.091300 4.901664 46 H 6.433245 7.420238 7.299550 6.144494 4.914652 47 H 6.774059 7.930407 8.086447 7.124097 5.812649 48 H 7.825994 8.928263 8.927690 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418153 7.181288 7.195012 33 H 3.148034 3.671383 4.079983 4.070431 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335461 9.140019 10.509813 11.159187 10.518728 38 H 10.049608 10.624902 12.010020 12.843281 12.381192 39 H 8.134117 8.165321 9.447604 10.583602 10.567269 40 H 5.881379 6.107186 7.446000 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187457 3.923789 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025815 4.972418 0.000000 35 H 2.829447 7.117593 4.766482 3.474617 0.000000 36 H 7.850860 8.751705 8.539448 5.213480 5.205135 37 H 9.141951 8.403219 9.278400 5.631137 6.814883 38 H 11.035682 9.149065 10.906073 7.020045 8.938927 39 H 9.429253 7.385742 9.487500 5.010194 8.078585 40 H 7.113786 6.459203 7.565738 2.740089 5.624275 41 H 3.368892 5.262544 4.235264 3.170662 4.520358 42 H 3.389605 7.961225 4.837406 6.929718 6.060475 43 H 2.135752 7.984423 4.096578 6.552621 4.572643 44 H 2.806450 5.153990 2.676931 3.641786 2.557002 45 H 4.104403 4.599011 3.786428 2.555022 3.024794 46 H 4.246086 7.405780 6.245002 2.639538 3.062179 47 H 4.424392 8.587176 6.821985 3.871031 2.512282 48 H 3.062546 7.870449 5.725239 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801717 10.082855 7.316254 5.416241 42 H 11.087529 12.242316 13.914825 11.558827 9.475834 43 H 9.723424 11.167119 13.133748 11.532076 9.223443 44 H 6.023900 7.103707 9.055097 8.290349 6.096547 45 H 4.826077 5.525892 7.338662 6.660648 4.587117 46 H 5.803141 6.868294 8.444925 6.372313 4.036975 47 H 5.371100 6.958224 8.858580 7.544078 5.157604 48 H 6.700430 8.105740 9.917374 8.081587 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056352 4.762132 4.403986 47 H 4.891514 6.870273 5.982080 4.903903 4.822648 48 H 3.550609 5.129079 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600570799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000032 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000060 0.000000634 0.000000182 2 9 0.000000298 0.000001069 0.000000638 3 9 -0.000000339 0.000000501 -0.000000027 4 8 -0.000000099 0.000000030 -0.000000168 5 7 0.000000665 -0.000000119 0.000000362 6 7 0.000000703 -0.000000558 0.000000378 7 7 0.000000863 -0.000000427 0.000000479 8 7 -0.000000170 0.000000097 0.000000050 9 7 -0.000000354 -0.000002094 -0.000001032 10 6 0.000000772 -0.000000742 0.000000284 11 6 0.000000857 0.000000046 0.000000600 12 6 0.000000462 0.000000078 0.000000373 13 6 0.000000068 0.000000341 0.000000210 14 6 -0.000000110 0.000000653 0.000000152 15 6 -0.000000563 0.000000734 -0.000000084 16 6 -0.000000227 0.000000288 -0.000000072 17 6 0.000000068 0.000000193 -0.000000065 18 6 -0.000000181 -0.000000308 -0.000000050 19 6 -0.000000675 -0.000001550 -0.000001198 20 6 -0.000000233 -0.000000477 -0.000000372 21 6 -0.000000095 -0.000000739 -0.000000400 22 6 0.000000046 -0.000001156 -0.000000588 23 6 -0.000000276 -0.000001347 -0.000000692 24 6 -0.000000504 -0.000001167 -0.000000632 25 6 -0.000000319 -0.000000771 -0.000000495 26 6 0.000000009 0.000000553 0.000000279 27 6 -0.000000047 0.000000402 -0.000000028 28 6 -0.000000187 0.000000650 0.000000098 29 6 -0.000000040 0.000000982 0.000000394 30 6 0.000000184 0.000001114 0.000000486 31 6 0.000000082 0.000000992 0.000000404 32 1 0.000000891 -0.000001026 0.000000254 33 1 0.000000821 0.000000236 0.000000718 34 1 -0.000000227 -0.000000095 -0.000000102 35 1 -0.000000001 0.000000900 0.000000329 36 1 0.000000011 0.000000150 0.000000038 37 1 0.000000047 -0.000000535 -0.000000188 38 1 -0.000000064 -0.000001225 -0.000000557 39 1 -0.000000631 -0.000001292 -0.000000917 40 1 -0.000000498 -0.000000629 -0.000000581 41 1 -0.000000249 0.000000144 -0.000000118 42 1 -0.000000046 0.000001135 0.000000428 43 1 0.000000255 0.000001391 0.000000736 44 1 0.000000577 0.000000421 0.000000562 45 1 0.000000452 0.000000027 0.000000377 46 1 -0.000000678 0.000000536 -0.000000291 47 1 -0.000000687 0.000000967 -0.000000121 48 1 -0.000000571 0.000000990 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 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 0.000000270 RMS 0.000000056 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= -3.37D-11 DEPred=-1.00D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00179 0.00289 0.00323 0.00413 0.00657 Eigenvalues --- 0.00808 0.00960 0.01149 0.01350 0.01632 Eigenvalues --- 0.01805 0.01910 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02193 Eigenvalues --- 0.02194 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02298 0.02424 Eigenvalues --- 0.02494 0.02508 0.03248 0.04624 0.04678 Eigenvalues --- 0.04972 0.05135 0.05442 0.05552 0.05597 Eigenvalues --- 0.05807 0.05952 0.06684 0.06871 0.07246 Eigenvalues --- 0.07430 0.08562 0.08595 0.09784 0.12704 Eigenvalues --- 0.14943 0.15556 0.15757 0.15897 0.15959 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16016 0.16059 0.16155 0.16813 0.18383 Eigenvalues --- 0.18945 0.19524 0.20718 0.22021 0.22208 Eigenvalues --- 0.22535 0.22901 0.23280 0.23390 0.23967 Eigenvalues --- 0.24461 0.24674 0.24886 0.24952 0.25032 Eigenvalues --- 0.25198 0.25242 0.25790 0.25978 0.27496 Eigenvalues --- 0.27778 0.29440 0.29789 0.30637 0.31504 Eigenvalues --- 0.32797 0.33691 0.34455 0.34511 0.34553 Eigenvalues --- 0.34678 0.34789 0.34830 0.35318 0.35371 Eigenvalues --- 0.35419 0.35481 0.35488 0.35503 0.35545 Eigenvalues --- 0.35750 0.35862 0.35975 0.36539 0.36895 Eigenvalues --- 0.40271 0.40358 0.40919 0.41865 0.42441 Eigenvalues --- 0.42995 0.44509 0.45510 0.46060 0.46730 Eigenvalues --- 0.46888 0.46964 0.47565 0.47749 0.48100 Eigenvalues --- 0.48204 0.48811 0.49386 0.51733 0.52369 Eigenvalues --- 0.52963 0.54044 0.54829 0.56722 0.59581 Eigenvalues --- 0.62835 0.68325 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.04239310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78532335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 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-0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56080 D15 2.57680 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60479 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 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0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.377801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976604 6.695384 2 9 0 -1.994763 10.815126 2.800209 3 9 0 2.387007 9.360167 -0.036051 4 8 0 1.081040 8.426393 4.479609 5 7 0 1.111813 11.204078 5.090522 6 7 0 2.122454 10.931594 5.940770 7 7 0 2.691225 12.623101 4.552828 8 7 0 -0.489713 7.380861 6.490449 9 7 0 3.765515 4.212384 11.970408 10 6 0 3.042664 11.807314 5.578966 11 6 0 1.467932 12.209535 4.271994 12 6 0 -0.110357 10.433921 5.116191 13 6 0 -0.055255 9.193678 4.184243 14 6 0 -1.352892 8.342832 4.379031 15 6 0 -1.366117 7.118927 3.456145 16 6 0 -1.476019 7.894184 5.808469 17 6 0 -2.183960 7.277353 8.050512 18 6 0 -0.864687 7.031794 7.769183 19 6 0 2.980419 4.692453 11.260119 20 6 0 0.122881 6.437195 8.679383 21 6 0 -0.115363 6.360348 10.059260 22 6 0 0.815484 5.786707 10.908700 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268677 5.360141 9.011595 25 6 0 1.328047 5.933146 8.170876 26 6 0 0.068981 9.646647 2.734865 27 6 0 1.185384 9.289442 1.978300 28 6 0 1.299928 9.719931 0.665798 29 6 0 0.336121 10.505740 0.054419 30 6 0 -0.782370 10.869075 0.796881 31 6 0 -0.895016 10.438602 2.108456 32 1 0 4.000050 11.862267 6.079864 33 1 0 0.813290 12.606034 3.508355 34 1 0 0.898012 7.979851 5.329450 35 1 0 -2.211510 8.977288 4.142461 36 1 0 -2.733954 7.070001 8.957306 37 1 0 -1.029236 6.767062 10.479615 38 1 0 0.623779 5.734226 11.974951 39 1 0 3.197052 4.969479 8.608853 40 1 0 1.518890 5.987228 7.104941 41 1 0 1.958312 8.675434 2.423416 42 1 0 0.459691 10.823458 -0.974736 43 1 0 -1.569162 11.481955 0.371109 44 1 0 -0.941539 11.084410 4.839197 45 1 0 -0.251352 10.109617 6.148704 46 1 0 -0.485220 6.498877 3.638137 47 1 0 -2.260571 6.517130 3.635735 48 1 0 -1.365646 7.427270 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916294 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441357 3.879128 5.595344 2.844239 0.000000 6 N 5.931133 5.179591 6.185609 3.081487 1.348542 7 N 7.626764 5.319675 5.638891 4.495599 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375120 9 N 9.342811 12.683436 13.136019 9.004240 10.161632 10 C 7.211556 5.837945 6.160099 4.060440 2.081023 11 C 6.590663 4.012579 5.246222 3.808537 1.344526 12 C 4.083907 3.009996 5.825408 2.419677 1.444818 13 C 4.031217 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002818 5.874927 2.437443 3.842879 15 C 3.712554 3.806223 5.595045 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333823 9.519682 4.973114 5.919698 18 C 2.540641 6.346761 8.770206 4.068422 5.337578 19 C 8.183173 11.567611 12.236958 7.970273 9.162799 20 C 3.979680 7.629901 9.467250 4.744795 6.048230 21 C 4.695257 8.721870 10.824790 6.068973 7.046705 22 C 6.069254 9.946362 11.620107 6.954975 7.955308 23 C 6.759235 10.210642 11.198861 6.757185 7.996313 24 C 6.292590 9.301350 9.893134 5.599221 7.131953 25 C 4.977813 7.982409 8.956535 4.461249 6.108852 26 C 5.260862 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835364 3.614983 2.350884 4.945796 5.143122 30 C 6.922453 2.342249 3.607704 4.795986 4.704839 31 C 5.602146 1.352678 4.066154 3.684582 3.675055 32 H 7.998873 6.913062 6.801973 4.784001 3.123128 33 H 6.772026 3.404994 5.057179 4.299351 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240130 35 H 2.843546 2.286103 6.225184 3.355301 4.111191 36 H 2.447727 7.244461 10.599508 6.036866 6.843431 37 H 4.419116 8.734549 11.356678 6.573182 7.301612 38 H 6.765923 10.809634 12.669672 7.977280 8.806409 39 H 7.118194 9.739962 9.729783 5.786053 7.456346 40 H 4.921991 7.361052 7.945069 3.610209 5.607061 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112076 43 H 7.364161 2.554667 4.507664 5.765397 5.434860 44 H 4.146829 2.310685 6.149819 3.359343 2.072134 45 H 3.494237 3.840527 6.765635 2.719263 2.043481 46 H 4.204425 4.648747 5.471410 2.622320 5.176761 47 H 3.462227 4.386517 6.569996 3.940022 5.954567 48 H 4.608838 3.468044 4.877594 3.358108 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430694 0.000000 9 N 9.176272 11.265644 7.627329 0.000000 10 C 1.320823 1.357194 5.736024 9.952688 0.000000 11 C 2.201441 1.321495 5.663039 11.335735 2.085602 12 C 2.431677 3.599826 3.369522 10.035447 3.470145 13 C 3.293653 4.409075 2.965408 10.001796 4.286425 14 C 4.606381 5.891162 2.475592 10.044287 5.723931 15 C 5.734101 6.925364 3.169179 10.357331 6.776775 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029070 8.036059 2.305424 7.756022 7.344840 18 C 5.241617 7.365607 1.377539 6.858435 6.547521 19 C 8.243691 10.390695 6.482214 1.162477 9.104977 20 C 5.630090 7.867037 2.461140 5.389750 6.853896 21 C 6.547219 8.798853 3.730683 4.829849 7.727588 22 C 7.270376 9.521124 4.875019 3.508333 8.343507 23 C 7.190218 9.401463 5.085707 2.591207 8.170278 24 C 6.363367 8.532862 4.248318 3.508909 7.344933 25 C 5.530726 7.726838 2.867745 4.831016 6.645582 26 C 4.018167 4.363534 4.421577 11.335380 4.647599 27 C 4.390436 4.473145 5.177656 11.501122 4.770111 28 C 5.474486 5.047088 6.526916 12.814304 5.615470 29 C 6.166154 5.501401 7.202038 13.905317 6.288090 30 C 5.907749 5.408291 6.683563 13.778334 6.195120 31 C 4.902529 4.858818 5.358723 12.559634 5.424309 32 H 2.100207 2.150286 6.356851 9.657858 1.081900 33 H 3.230217 2.148920 6.155740 12.279060 3.145710 34 H 3.253575 5.037710 1.905909 8.155899 4.394458 35 H 5.082959 6.123493 3.320575 10.941019 6.138317 36 H 6.898992 8.925745 3.349423 7.712837 8.199063 37 H 6.919363 9.124792 4.072012 5.633691 8.124092 38 H 8.103703 10.335320 5.833612 3.490921 9.145602 39 H 6.619686 8.676700 4.888213 3.492334 7.480644 40 H 5.115305 7.205724 2.520774 5.645366 6.206762 41 H 4.181982 4.544846 4.920315 10.692514 4.576241 42 H 7.113416 6.226750 8.275375 14.906761 7.112715 43 H 6.704629 6.077819 7.445167 14.691807 6.963948 44 H 3.259581 3.955572 4.080081 10.965184 4.116275 45 H 2.520681 4.186070 2.760384 9.208953 3.749308 46 H 5.634808 6.959352 2.985565 9.629306 6.662753 47 H 6.634123 7.914811 3.468626 10.540035 7.738636 48 H 6.076920 6.932242 4.175811 11.318466 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965560 2.519001 1.503242 2.479219 17 C 7.206936 4.782676 4.811623 3.912249 4.669279 18 C 6.669366 4.379709 4.263885 3.667465 4.342962 19 C 10.374392 8.959085 8.918764 8.913598 9.256465 20 C 7.386078 5.359529 5.276003 4.929745 5.473946 21 C 8.379276 6.405307 6.522821 6.142209 6.763206 22 C 9.258741 7.483779 7.588409 7.339769 7.878754 23 C 9.256616 7.670926 7.620007 7.537296 7.927651 24 C 8.367748 6.824751 6.587867 6.593396 6.867902 25 C 7.390122 5.626463 5.332713 5.231837 5.558172 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723950 3.582616 2.532694 3.619727 3.661328 28 C 4.385316 4.722784 3.806957 4.766756 4.653930 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420317 4.634227 31 C 3.660686 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585438 4.860587 5.904310 34 H 4.396959 2.661719 1.921872 2.470147 3.062147 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125442 5.740504 5.870908 4.948539 5.668875 37 H 8.625017 6.561746 6.816804 6.309115 7.040343 38 H 10.098404 8.346777 8.551258 8.271037 8.857038 39 H 8.614906 7.279956 6.928096 7.069151 7.210619 40 H 6.837053 5.136405 4.614080 4.607233 4.787246 41 H 4.018405 3.823965 2.724617 3.859938 3.813275 42 H 5.519595 6.129933 5.434742 6.172664 6.057214 43 H 4.997021 5.073686 4.697672 5.095518 5.347401 44 H 2.719040 1.091203 2.188454 2.810198 4.221156 45 H 3.299641 1.091392 2.176351 2.732520 4.175740 46 H 6.068624 4.220159 2.782994 2.168398 1.092503 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236869 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772239 2.451087 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942202 3.762444 2.451171 2.423809 25 C 4.158056 3.762389 2.485250 3.716594 1.401809 26 C 3.860725 6.240625 5.749223 10.281073 6.755797 27 C 4.868265 7.229988 6.544776 10.512213 7.359942 28 C 6.122606 8.522773 7.897451 11.846485 8.739528 29 C 6.573672 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214626 7.958926 12.719614 9.088173 31 C 4.527882 6.852948 6.606897 11.479989 7.760441 32 H 6.768063 7.946500 7.060661 8.903983 7.156909 33 H 5.721274 7.616398 7.214042 11.287650 8.079032 34 H 2.423391 4.170879 3.155664 7.093393 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603767 2.939250 37 H 4.825933 2.737577 2.728296 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183336 5.881608 4.632052 2.674488 3.407299 40 H 3.779790 4.033562 2.685847 4.591079 2.151785 41 H 4.885034 7.125815 6.264831 9.746597 6.893159 42 H 7.638029 10.050813 9.622204 13.915278 10.609183 43 H 6.515033 8.776667 8.662086 13.614939 9.866105 44 H 3.376788 5.133209 5.001442 9.872543 6.121816 45 H 2.554156 3.920914 3.532015 8.118902 4.475608 46 H 2.763857 4.791742 4.182528 8.565537 5.078164 47 H 2.689344 4.480409 4.393036 9.430199 5.579034 48 H 3.434342 5.703705 5.399235 10.233815 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029976 9.070171 9.021979 7.912657 6.702653 27 C 8.693299 9.599897 9.351900 8.128971 7.045075 28 C 10.076060 10.982804 10.710409 9.465652 8.406351 29 C 10.839048 11.845441 11.699287 10.509185 9.368533 30 C 10.323042 11.429458 11.446219 10.350786 9.121023 31 C 8.969688 10.100011 10.178275 9.135264 7.873631 32 H 7.939983 8.388775 8.111199 7.339642 6.831282 33 H 9.098645 10.063216 10.119462 9.214486 8.156684 34 H 5.101061 5.995392 5.840152 4.722266 3.528120 35 H 6.800789 8.069975 8.397428 7.540842 6.166311 36 H 2.928298 4.248917 5.272143 5.287049 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244141 9.036086 8.656840 7.381842 6.399271 42 H 11.916338 12.911681 12.736610 11.525930 10.407277 43 H 11.054622 12.213240 12.312958 11.263375 10.000974 44 H 7.088610 8.245706 8.555098 7.776995 6.541149 45 H 5.419222 6.517918 6.812281 6.091323 4.901693 46 H 6.433258 7.420250 7.299553 6.144487 4.914643 47 H 6.774081 7.930426 8.086451 7.124085 5.812635 48 H 7.826001 8.928270 8.927692 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617054 5.600411 6.418128 7.181262 7.194990 33 H 3.148055 3.671417 4.080017 4.070454 3.593779 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294816 8.306242 9.593928 10.024523 9.210548 37 H 8.335422 9.139984 10.509779 11.159150 10.518688 38 H 10.049579 10.624876 12.009994 12.843254 12.381163 39 H 8.134154 8.165361 9.447645 10.583640 10.567305 40 H 5.881425 6.107233 7.446045 8.457290 8.301799 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321370 3.651470 4.732520 5.438068 5.221079 47 H 4.004031 4.723072 5.635212 5.956311 5.402185 48 H 2.662848 3.187461 3.923795 4.232187 3.844647 31 32 33 34 35 31 C 0.000000 32 H 6.462242 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025825 4.972437 0.000000 35 H 2.829447 7.117592 4.766477 3.474616 0.000000 36 H 7.850854 8.751703 8.539418 5.213477 5.205135 37 H 9.141910 8.403133 9.278305 5.631105 6.814866 38 H 11.035651 9.148997 10.906003 7.020022 8.938916 39 H 9.429288 7.385873 9.487590 5.010229 8.078597 40 H 7.113827 6.459336 7.565837 2.740147 5.624290 41 H 3.368893 5.262529 4.235302 3.170663 4.520359 42 H 3.389605 7.961196 4.837428 6.929718 6.060475 43 H 2.135752 7.984400 4.096577 6.552620 4.572643 44 H 2.806452 5.153990 2.676920 3.641783 2.556997 45 H 4.104405 4.599015 3.786423 2.555019 3.024799 46 H 4.246091 7.405784 6.245025 2.639537 3.062179 47 H 4.424394 8.587179 6.821994 3.871030 2.512281 48 H 3.062551 7.870445 5.725256 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305485 0.000000 38 H 4.707955 2.456672 0.000000 39 H 6.301622 4.959089 4.305484 0.000000 40 H 4.763438 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801685 10.082832 7.316297 5.416292 42 H 11.087528 12.242280 13.914798 11.558866 9.475875 43 H 9.723419 11.167079 13.133717 11.532110 9.223481 44 H 6.023874 7.103626 9.055036 8.290393 6.096604 45 H 4.826057 5.525809 7.338600 6.660693 4.587182 46 H 5.803150 6.868311 8.444941 6.372299 4.036951 47 H 5.371115 6.958258 8.858608 7.544055 5.157569 48 H 6.700438 8.105749 9.917383 8.081580 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562594 7.194341 6.082807 1.772396 0.000000 46 H 3.490529 6.393235 6.056358 4.762130 4.403986 47 H 4.891520 6.870279 5.982083 4.903898 4.822649 48 H 3.550613 5.129087 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599132463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000043 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2030 957. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1361 252. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000066 0.000000504 0.000000331 2 9 0.000000387 0.000001025 0.000000610 3 9 -0.000000259 0.000000466 -0.000000105 4 8 -0.000000063 -0.000000054 -0.000000191 5 7 0.000000540 -0.000000131 0.000000456 6 7 0.000000564 -0.000000415 0.000000246 7 7 0.000001099 -0.000000397 0.000000524 8 7 -0.000000182 -0.000000073 -0.000000401 9 7 -0.000000547 -0.000001977 -0.000001210 10 6 0.000000856 -0.000000731 0.000000329 11 6 0.000000667 -0.000000251 0.000000621 12 6 0.000000546 0.000000202 0.000000322 13 6 0.000000042 0.000000537 0.000000064 14 6 -0.000000224 0.000000374 0.000000087 15 6 -0.000000513 0.000000910 -0.000000056 16 6 -0.000000083 0.000000546 0.000000260 17 6 -0.000000241 0.000000205 0.000000003 18 6 -0.000000108 0.000000044 -0.000000155 19 6 -0.000000171 -0.000001836 -0.000000750 20 6 -0.000000175 -0.000000579 -0.000000408 21 6 -0.000000113 -0.000000692 -0.000000293 22 6 -0.000000256 -0.000001116 -0.000000555 23 6 -0.000000363 -0.000001310 -0.000000736 24 6 -0.000000430 -0.000001063 -0.000000826 25 6 -0.000000431 -0.000000723 -0.000000649 26 6 0.000000048 0.000000544 0.000000176 27 6 -0.000000219 0.000000422 0.000000148 28 6 -0.000000231 0.000000632 0.000000208 29 6 0.000000044 0.000000980 0.000000290 30 6 0.000000082 0.000001128 0.000000629 31 6 0.000000124 0.000000882 0.000000541 32 1 0.000000896 -0.000001016 0.000000251 33 1 0.000000831 0.000000277 0.000000664 34 1 -0.000000096 -0.000000238 0.000000010 35 1 -0.000000024 0.000000868 0.000000325 36 1 -0.000000068 0.000000081 0.000000036 37 1 0.000000028 -0.000000616 -0.000000185 38 1 -0.000000090 -0.000001282 -0.000000527 39 1 -0.000000547 -0.000001270 -0.000000937 40 1 -0.000000447 -0.000000559 -0.000000584 41 1 -0.000000281 0.000000160 -0.000000136 42 1 -0.000000051 0.000001144 0.000000385 43 1 0.000000231 0.000001411 0.000000697 44 1 0.000000584 0.000000450 0.000000620 45 1 0.000000476 0.000000036 0.000000323 46 1 -0.000000674 0.000000548 -0.000000290 47 1 -0.000000665 0.000000978 -0.000000121 48 1 -0.000000559 0.000000972 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 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 0.000000252 RMS 0.000000066 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= 5.59D-11 DEPred=-2.38D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00175 0.00299 0.00323 0.00417 0.00674 Eigenvalues --- 0.00804 0.00954 0.01128 0.01364 0.01631 Eigenvalues --- 0.01805 0.01908 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02298 0.02420 Eigenvalues --- 0.02494 0.02507 0.03244 0.04616 0.04678 Eigenvalues --- 0.04931 0.05125 0.05446 0.05554 0.05598 Eigenvalues --- 0.05761 0.05936 0.06688 0.06872 0.07237 Eigenvalues --- 0.07438 0.08553 0.08590 0.09776 0.12718 Eigenvalues --- 0.15024 0.15554 0.15754 0.15871 0.15958 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16016 0.16059 0.16161 0.16839 0.18276 Eigenvalues --- 0.18910 0.19488 0.20719 0.22015 0.22131 Eigenvalues --- 0.22450 0.22904 0.23289 0.23390 0.23975 Eigenvalues --- 0.24447 0.24678 0.24887 0.24948 0.25035 Eigenvalues --- 0.25195 0.25256 0.25793 0.25939 0.27571 Eigenvalues --- 0.27791 0.29452 0.29808 0.30669 0.31503 Eigenvalues --- 0.32815 0.33702 0.34450 0.34511 0.34553 Eigenvalues --- 0.34664 0.34783 0.34824 0.35321 0.35375 Eigenvalues --- 0.35419 0.35480 0.35489 0.35501 0.35554 Eigenvalues --- 0.35750 0.35867 0.35973 0.36538 0.36888 Eigenvalues --- 0.40263 0.40355 0.40947 0.41871 0.42440 Eigenvalues --- 0.43026 0.44463 0.45516 0.45989 0.46723 Eigenvalues --- 0.46914 0.46964 0.47574 0.47753 0.48102 Eigenvalues --- 0.48234 0.48868 0.49312 0.51621 0.52330 Eigenvalues --- 0.53009 0.54038 0.54808 0.56721 0.59596 Eigenvalues --- 0.62922 0.68288 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.90179588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74512651D-03 Quartic linear search produced a step of -0.87479. Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 -0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 -0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 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0.00000 0.00016 D118 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.432276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976626 6.695395 2 9 0 -1.994766 10.815127 2.800205 3 9 0 2.386998 9.360152 -0.036056 4 8 0 1.081038 8.426398 4.479610 5 7 0 1.111819 11.204078 5.090519 6 7 0 2.122447 10.931599 5.940784 7 7 0 2.691251 12.623075 4.552818 8 7 0 -0.489715 7.380867 6.490453 9 7 0 3.765520 4.212380 11.970401 10 6 0 3.042670 11.807304 5.578975 11 6 0 1.467958 12.209516 4.271977 12 6 0 -0.110356 10.433929 5.116186 13 6 0 -0.055257 9.193683 4.184243 14 6 0 -1.352895 8.342839 4.379036 15 6 0 -1.366124 7.118931 3.456154 16 6 0 -1.476020 7.894196 5.808475 17 6 0 -2.183958 7.277372 8.050521 18 6 0 -0.864687 7.031803 7.769189 19 6 0 2.980423 4.692451 11.260114 20 6 0 0.122880 6.437199 8.679386 21 6 0 -0.115389 6.360290 10.059255 22 6 0 0.815460 5.786648 10.908692 23 6 0 2.015179 5.282151 10.387288 24 6 0 2.268704 5.360199 9.011601 25 6 0 1.328072 5.933206 8.170885 26 6 0 0.068977 9.646646 2.734862 27 6 0 1.185378 9.289437 1.978297 28 6 0 1.299921 9.719920 0.665793 29 6 0 0.336114 10.505728 0.054413 30 6 0 -0.782376 10.869068 0.796875 31 6 0 -0.895020 10.438600 2.108452 32 1 0 4.000051 11.862258 6.079884 33 1 0 0.813328 12.606008 3.508324 34 1 0 0.898010 7.979857 5.329452 35 1 0 -2.211513 8.977295 4.142466 36 1 0 -2.733952 7.070028 8.957317 37 1 0 -1.029284 6.766956 10.479609 38 1 0 0.623733 5.734119 11.974937 39 1 0 3.197099 4.969582 8.608862 40 1 0 1.518935 5.987332 7.104956 41 1 0 1.958305 8.675429 2.423414 42 1 0 0.459683 10.823443 -0.974743 43 1 0 -1.569168 11.481947 0.371102 44 1 0 -0.941534 11.084422 4.839187 45 1 0 -0.251356 10.109630 6.148700 46 1 0 -0.485226 6.498882 3.638144 47 1 0 -2.260577 6.517135 3.635748 48 1 0 -1.365656 7.427272 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916293 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634460 4.241108 4.792564 0.000000 5 N 5.441351 3.879135 5.595349 2.844234 0.000000 6 N 5.931117 5.179599 6.185633 3.081493 1.348542 7 N 7.626758 5.319689 5.638884 4.495581 2.190270 8 N 2.553703 5.260917 7.401917 2.757515 4.375120 9 N 9.342813 12.683440 13.136015 9.004240 10.161631 10 C 7.211543 5.837957 6.160116 4.060435 2.081023 11 C 6.590662 4.012592 5.246205 3.808517 1.344526 12 C 4.083904 3.009997 5.825408 2.419676 1.444818 13 C 4.031216 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437443 3.842879 15 C 3.712556 3.806222 5.595044 2.957284 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262357 17 C 1.713050 6.333823 9.519681 4.973114 5.919694 18 C 2.540642 6.346764 8.770206 4.068424 5.337577 19 C 8.183175 11.567615 12.236954 7.970274 9.162798 20 C 3.979681 7.629905 9.467249 4.744797 6.048231 21 C 4.695256 8.721894 10.824806 6.068993 7.046748 22 C 6.069253 9.946383 11.620120 6.954992 7.955346 23 C 6.759237 10.210647 11.198859 6.757186 7.996314 24 C 6.292593 9.301336 9.893115 5.599203 7.131914 25 C 4.977816 7.982394 8.956515 4.461227 6.108806 26 C 5.260861 2.372478 3.623988 2.357418 3.010355 27 C 6.418396 3.621682 2.346596 2.648073 3.654749 28 C 7.588168 4.075556 1.343042 4.033151 4.670793 29 C 7.835364 3.614983 2.350884 4.945796 5.143129 30 C 6.922452 2.342249 3.607704 4.795986 4.704847 31 C 5.602145 1.352677 4.066154 3.684582 3.675062 32 H 7.998856 6.913075 6.801999 4.783999 3.123128 33 H 6.772033 3.405008 5.057139 4.299326 2.134911 34 H 4.096907 4.775353 5.736809 0.977307 3.240124 35 H 2.843545 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244459 10.599507 6.036866 6.843424 37 H 4.419114 8.734591 11.356710 6.573218 7.301689 38 H 6.765921 10.809666 12.669695 7.977307 8.806469 39 H 7.118198 9.739936 9.729747 5.786019 7.456278 40 H 4.921997 7.361018 7.945030 3.610158 5.606973 41 H 6.555301 4.510771 2.588748 2.249346 3.771480 42 H 8.869063 4.502735 2.595553 5.990148 6.112084 43 H 7.364161 2.554668 4.507664 5.765397 5.434869 44 H 4.146833 2.310685 6.149815 3.359343 2.072134 45 H 3.494228 3.840524 6.765636 2.719265 2.043480 46 H 4.204428 4.648744 5.471406 2.622320 5.176758 47 H 3.462230 4.386516 6.569996 3.940022 5.954566 48 H 4.608839 3.468041 4.877595 3.358111 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430687 0.000000 9 N 9.176267 11.265629 7.627330 0.000000 10 C 1.320823 1.357194 5.736016 9.952673 0.000000 11 C 2.201441 1.321495 5.663036 11.335727 2.085602 12 C 2.431676 3.599826 3.369527 10.035455 3.470145 13 C 3.293659 4.409069 2.965411 10.001799 4.286425 14 C 4.606381 5.891159 2.475592 10.044286 5.723929 15 C 5.734104 6.925357 3.169176 10.357326 6.776774 16 C 4.710870 6.426907 1.304377 8.888129 5.981943 17 C 6.029054 8.036052 2.305424 7.756025 7.344825 18 C 5.241608 7.365601 1.377539 6.858436 6.547510 19 C 8.243687 10.390681 6.482214 1.162477 9.104963 20 C 5.630084 7.867030 2.461140 5.389751 6.853885 21 C 6.547257 8.798895 3.730689 4.829849 7.727626 22 C 7.270410 9.521160 4.875023 3.508333 8.343540 23 C 7.190213 9.401451 5.085707 2.591206 8.170265 24 C 6.363317 8.532800 4.248312 3.508909 7.344869 25 C 5.530671 7.726773 2.867738 4.831016 6.645515 26 C 4.018181 4.363533 4.421579 11.335381 4.647609 27 C 4.390456 4.473138 5.177657 11.501121 4.770123 28 C 5.474509 5.047085 6.526916 12.814302 5.615487 29 C 6.166175 5.501407 7.202039 13.905316 6.288110 30 C 5.907767 5.408302 6.683564 13.778335 6.195138 31 C 4.902542 4.858827 5.358725 12.559636 5.424323 32 H 2.100207 2.150286 6.356841 9.657837 1.081900 33 H 3.230217 2.148920 6.155738 12.279054 3.145710 34 H 3.253576 5.037693 1.905910 8.155900 4.394448 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898972 8.925737 3.349423 7.712843 8.199045 37 H 6.919436 9.124876 4.072024 5.633690 8.124169 38 H 8.103761 10.335386 5.833619 3.490921 9.145663 39 H 6.619605 8.676597 4.888205 3.492335 7.480542 40 H 5.115203 7.205611 2.520760 5.645365 6.206647 41 H 4.182002 4.544831 4.920315 10.692511 4.576249 42 H 7.113438 6.226757 8.275376 14.906759 7.112737 43 H 6.704645 6.077836 7.445169 14.691808 6.963967 44 H 3.259578 3.955577 4.080091 10.965196 4.116275 45 H 2.520676 4.186071 2.760391 9.208966 3.749305 46 H 5.634811 6.959338 2.985563 9.629301 6.662749 47 H 6.634123 7.914805 3.468621 10.540027 7.738634 48 H 6.076929 6.932238 4.175809 11.318463 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532917 0.000000 16 C 5.445165 2.965560 2.519001 1.503242 2.479219 17 C 7.206936 4.782677 4.811623 3.912248 4.669279 18 C 6.669366 4.379715 4.263888 3.667465 4.342960 19 C 10.374386 8.959093 8.918767 8.913597 9.256461 20 C 7.386077 5.359538 5.276007 4.929745 5.473942 21 C 8.379321 6.405349 6.522845 6.142216 6.763196 22 C 9.258779 7.483815 7.588429 7.339775 7.878745 23 C 9.256612 7.670934 7.620010 7.537296 7.927647 24 C 8.367698 6.824729 6.587851 6.593389 6.867904 25 C 7.390069 5.626435 5.332694 5.231829 5.558176 26 C 3.299723 2.514494 1.523586 2.534747 2.994849 27 C 3.723934 3.582616 2.532694 3.619727 3.661327 28 C 4.385303 4.722784 3.806957 4.766755 4.653929 29 C 4.687410 5.081932 4.350877 5.121836 5.093118 30 C 4.351682 4.392881 3.848360 4.420317 4.634226 31 C 3.660689 3.108405 2.562016 3.123686 3.613646 32 H 3.130592 4.456936 5.211551 6.628214 7.627511 33 H 1.081162 2.855930 3.585424 4.860583 5.904298 34 H 4.396943 2.661720 1.921873 2.470146 3.062146 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125441 5.740503 5.870908 4.948538 5.668875 37 H 8.625101 6.561816 6.816844 6.309130 7.040331 38 H 10.098469 8.346830 8.551288 8.271046 8.857026 39 H 8.614821 7.279913 6.928066 7.069140 7.210624 40 H 6.836954 5.136344 4.614037 4.607219 4.787258 41 H 4.018383 3.823965 2.724617 3.859938 3.813275 42 H 5.519592 6.129933 5.434742 6.172664 6.057213 43 H 4.997031 5.073687 4.697672 5.095518 5.347400 44 H 2.719046 1.091203 2.188454 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732517 4.175738 46 H 6.068609 4.220158 2.782993 2.168398 1.092502 47 H 6.834469 4.707062 3.511153 2.170152 1.092914 48 H 5.862963 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716594 1.401809 26 C 3.860725 6.240625 5.749225 10.281074 6.755799 27 C 4.868264 7.229988 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846484 8.739528 29 C 6.573672 8.983918 8.545633 12.897841 9.538792 30 C 5.869169 8.214626 7.958928 12.719616 9.088175 31 C 4.527882 6.852948 6.606900 11.479991 7.760444 32 H 6.768052 7.946480 7.060646 8.903963 7.156893 33 H 5.721274 7.616405 7.214046 11.287645 8.079034 34 H 2.423390 4.170878 3.155665 7.093394 3.768644 35 H 2.118877 4.261853 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825944 2.737565 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673954 3.406733 39 H 6.183330 5.881616 4.632053 2.674488 3.407300 40 H 3.779782 4.033573 2.685849 4.591078 2.151785 41 H 4.885034 7.125815 6.264831 9.746594 6.893159 42 H 7.638029 10.050813 9.622206 13.915277 10.609184 43 H 6.515034 8.776668 8.662088 13.614941 9.866108 44 H 3.376794 5.133217 5.001454 9.872555 6.121829 45 H 2.554154 3.920912 3.532022 8.118915 4.475620 46 H 2.763858 4.791743 4.182526 8.565532 5.078161 47 H 2.689344 4.480408 4.393032 9.430191 5.579027 48 H 3.434342 5.703704 5.399234 10.233811 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021981 7.912640 6.702634 27 C 8.693318 9.599913 9.351900 8.128952 7.045054 28 C 10.076078 10.982819 10.710409 9.465634 8.406331 29 C 10.839067 11.845458 11.699287 10.509167 9.368514 30 C 10.323063 11.429476 11.446221 10.350770 9.121006 31 C 8.969710 10.100031 10.178277 9.135248 7.873614 32 H 7.940018 8.388805 8.111180 7.339570 6.831209 33 H 9.098692 10.063256 10.119460 9.214441 8.156636 34 H 5.101079 5.995407 5.840153 4.722249 3.528098 35 H 6.800798 8.069983 8.397429 7.540836 6.166304 36 H 2.928287 4.248912 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656839 7.381822 6.399250 42 H 11.916357 12.911697 12.736610 11.525913 10.407258 43 H 11.054644 12.213259 12.312960 11.263360 10.000957 44 H 7.088656 8.245746 8.555111 7.776978 6.541128 45 H 5.419269 6.517960 6.812294 6.091305 4.901667 46 H 6.433246 7.420238 7.299548 6.144491 4.914649 47 H 6.774059 7.930406 8.086443 7.124092 5.812645 48 H 7.825995 8.928263 8.927688 7.816098 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418153 7.181288 7.195013 33 H 3.148034 3.671382 4.079982 4.070431 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294815 8.306241 9.593927 10.024522 9.210547 37 H 8.335460 9.140018 10.509813 11.159186 10.518727 38 H 10.049607 10.624902 12.010020 12.843281 12.381192 39 H 8.134123 8.165327 9.447610 10.583608 10.567275 40 H 5.881384 6.107192 7.446006 8.457253 8.301763 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321367 3.651466 4.732516 5.438065 5.221076 47 H 4.004031 4.723072 5.635212 5.956311 5.402185 48 H 2.662847 3.187462 3.923795 4.232187 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025817 4.972418 0.000000 35 H 2.829448 7.117592 4.766482 3.474615 0.000000 36 H 7.850853 8.751678 8.539426 5.213477 5.205133 37 H 9.141950 8.403207 9.278392 5.631137 6.814884 38 H 11.035682 9.149058 10.906069 7.020045 8.938927 39 H 9.429258 7.385759 9.487510 5.010199 8.078585 40 H 7.113790 6.459215 7.565746 2.740095 5.624276 41 H 3.368893 5.262544 4.235263 3.170663 4.520359 42 H 3.389605 7.961225 4.837406 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552620 4.572644 44 H 2.806450 5.153990 2.676930 3.641786 2.557001 45 H 4.104403 4.599011 3.786428 2.555022 3.024793 46 H 4.246088 7.405782 6.245005 2.639537 3.062179 47 H 4.424394 8.587176 6.821987 3.871029 2.512282 48 H 3.062549 7.870452 5.725242 3.737046 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305453 0.000000 38 H 4.707943 2.456669 0.000000 39 H 6.301639 4.959088 4.305483 0.000000 40 H 4.763457 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801717 10.082856 7.316261 5.416248 42 H 11.087527 12.242315 13.914825 11.558833 9.475839 43 H 9.723418 11.167118 13.133748 11.532081 9.223447 44 H 6.023879 7.103701 9.055094 8.290356 6.096552 45 H 4.826053 5.525886 7.338659 6.660655 4.587123 46 H 5.803152 6.868297 8.444926 6.372308 4.036970 47 H 5.371115 6.958227 8.858580 7.544071 5.157597 48 H 6.700438 8.105742 9.917374 8.081583 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490526 6.393232 6.056355 4.762132 4.403985 47 H 4.891519 6.870279 5.982084 4.903902 4.822646 48 H 3.550614 5.129086 4.542026 4.412053 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303376 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601817688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= -0.000051 0.000003 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000049 -0.000004 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000084 0.000000599 0.000000277 2 9 0.000000322 0.000001059 0.000000658 3 9 -0.000000345 0.000000485 -0.000000026 4 8 -0.000000116 -0.000000010 -0.000000130 5 7 0.000000650 -0.000000242 0.000000445 6 7 0.000000633 -0.000000536 0.000000173 7 7 0.000000973 -0.000000409 0.000000525 8 7 -0.000000034 -0.000000067 0.000000121 9 7 -0.000000475 -0.000002019 -0.000001142 10 6 0.000000823 -0.000000707 0.000000346 11 6 0.000000748 -0.000000032 0.000000598 12 6 0.000000475 0.000000274 0.000000395 13 6 0.000000111 0.000000318 0.000000243 14 6 -0.000000141 0.000000572 0.000000017 15 6 -0.000000529 0.000000833 -0.000000090 16 6 -0.000000207 0.000000476 0.000000112 17 6 0.000000010 0.000000036 -0.000000034 18 6 -0.000000125 0.000000002 -0.000000250 19 6 -0.000000093 -0.000001901 -0.000000680 20 6 -0.000000257 -0.000000542 -0.000000399 21 6 -0.000000085 -0.000000578 -0.000000473 22 6 -0.000000385 -0.000001030 -0.000000446 23 6 -0.000000416 -0.000001262 -0.000000823 24 6 -0.000000419 -0.000001086 -0.000001045 25 6 -0.000000559 -0.000000800 -0.000000583 26 6 -0.000000014 0.000000553 0.000000256 27 6 -0.000000074 0.000000395 0.000000017 28 6 -0.000000176 0.000000663 0.000000069 29 6 -0.000000025 0.000000968 0.000000399 30 6 0.000000175 0.000001114 0.000000531 31 6 0.000000080 0.000000962 0.000000398 32 1 0.000000900 -0.000001029 0.000000253 33 1 0.000000821 0.000000243 0.000000679 34 1 -0.000000152 -0.000000173 -0.000000105 35 1 -0.000000053 0.000000881 0.000000309 36 1 -0.000000036 0.000000095 -0.000000012 37 1 0.000000084 -0.000000574 -0.000000179 38 1 -0.000000048 -0.000001259 -0.000000485 39 1 -0.000000543 -0.000001318 -0.000000911 40 1 -0.000000460 -0.000000596 -0.000000547 41 1 -0.000000264 0.000000136 -0.000000109 42 1 -0.000000048 0.000001136 0.000000415 43 1 0.000000250 0.000001398 0.000000732 44 1 0.000000541 0.000000414 0.000000577 45 1 0.000000460 0.000000052 0.000000353 46 1 -0.000000656 0.000000531 -0.000000270 47 1 -0.000000679 0.000000987 -0.000000108 48 1 -0.000000559 0.000000989 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 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 0.000000404 RMS 0.000000049 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= -3.73D-11 DEPred=-2.43D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00181 0.00290 0.00323 0.00413 0.00653 Eigenvalues --- 0.00810 0.00956 0.01144 0.01353 0.01632 Eigenvalues --- 0.01805 0.01911 0.02052 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02184 0.02186 0.02193 Eigenvalues --- 0.02195 0.02210 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02297 0.02422 Eigenvalues --- 0.02493 0.02509 0.03246 0.04621 0.04676 Eigenvalues --- 0.04965 0.05134 0.05446 0.05552 0.05597 Eigenvalues --- 0.05799 0.05953 0.06690 0.06879 0.07241 Eigenvalues --- 0.07434 0.08567 0.08598 0.09786 0.12710 Eigenvalues --- 0.14957 0.15557 0.15760 0.15901 0.15958 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16016 0.16060 0.16160 0.16822 0.18374 Eigenvalues --- 0.18942 0.19500 0.20735 0.22021 0.22185 Eigenvalues --- 0.22496 0.22905 0.23283 0.23390 0.23972 Eigenvalues --- 0.24457 0.24684 0.24890 0.24944 0.25035 Eigenvalues --- 0.25179 0.25255 0.25792 0.25966 0.27535 Eigenvalues --- 0.27780 0.29445 0.29794 0.30658 0.31481 Eigenvalues --- 0.32794 0.33699 0.34454 0.34510 0.34550 Eigenvalues --- 0.34674 0.34791 0.34826 0.35323 0.35384 Eigenvalues --- 0.35419 0.35483 0.35488 0.35501 0.35560 Eigenvalues --- 0.35750 0.35867 0.35977 0.36541 0.36909 Eigenvalues --- 0.40266 0.40369 0.41022 0.41890 0.42435 Eigenvalues --- 0.42985 0.44548 0.45515 0.45936 0.46705 Eigenvalues --- 0.46888 0.46965 0.47578 0.47763 0.48102 Eigenvalues --- 0.48252 0.48836 0.49416 0.51685 0.52331 Eigenvalues --- 0.52949 0.54033 0.54809 0.56694 0.59582 Eigenvalues --- 0.62809 0.68287 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.49912753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80633844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.317257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976588 6.695378 2 9 0 -1.994762 10.815131 2.800213 3 9 0 2.387001 9.360164 -0.036054 4 8 0 1.081038 8.426390 4.479607 5 7 0 1.111817 11.204073 5.090525 6 7 0 2.122455 10.931585 5.940776 7 7 0 2.691237 12.623087 4.552831 8 7 0 -0.489714 7.380863 6.490449 9 7 0 3.765523 4.212405 11.970411 10 6 0 3.042670 11.807300 5.578972 11 6 0 1.467943 12.209526 4.271996 12 6 0 -0.110356 10.433920 5.116193 13 6 0 -0.055256 9.193678 4.184243 14 6 0 -1.352895 8.342833 4.379030 15 6 0 -1.366121 7.118930 3.456142 16 6 0 -1.476022 7.894183 5.808467 17 6 0 -2.183965 7.277338 8.050505 18 6 0 -0.864690 7.031790 7.769180 19 6 0 2.980425 4.692470 11.260121 20 6 0 0.122880 6.437196 8.679381 21 6 0 -0.115365 6.360348 10.059258 22 6 0 0.815484 5.786712 10.908700 23 6 0 2.015179 5.282163 10.387291 24 6 0 2.268681 5.360152 9.011596 25 6 0 1.328049 5.933152 8.170876 26 6 0 0.068980 9.646648 2.734865 27 6 0 1.185380 9.289441 1.978299 28 6 0 1.299924 9.719931 0.665797 29 6 0 0.336119 10.505743 0.054420 30 6 0 -0.782371 10.869081 0.796884 31 6 0 -0.895016 10.438606 2.108459 32 1 0 4.000055 11.862250 6.079872 33 1 0 0.813303 12.606026 3.508355 34 1 0 0.898011 7.979849 5.329449 35 1 0 -2.211512 8.977290 4.142461 36 1 0 -2.733961 7.069977 8.957297 37 1 0 -1.029240 6.767059 10.479612 38 1 0 0.623778 5.734231 11.974950 39 1 0 3.197058 4.969495 8.608855 40 1 0 1.518893 5.987234 7.104941 41 1 0 1.958306 8.675430 2.423413 42 1 0 0.459688 10.823463 -0.974734 43 1 0 -1.569161 11.481963 0.371113 44 1 0 -0.941536 11.084412 4.839199 45 1 0 -0.251352 10.109615 6.148705 46 1 0 -0.485224 6.498879 3.638132 47 1 0 -2.260575 6.517133 3.635731 48 1 0 -1.365651 7.427276 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441368 3.879129 5.595347 2.844238 0.000000 6 N 5.931141 5.179592 6.185615 3.081487 1.348542 7 N 7.626775 5.319677 5.638891 4.495594 2.190270 8 N 2.553703 5.260914 7.401916 2.757512 4.375114 9 N 9.342811 12.683431 13.136017 9.004236 10.161614 10 C 7.211566 5.837946 6.160105 4.060437 2.081023 11 C 6.590675 4.012581 5.246220 3.808531 1.344526 12 C 4.083918 3.009995 5.825409 2.419677 1.444818 13 C 4.031221 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002818 5.874925 2.437443 3.842879 15 C 3.712548 3.806224 5.595041 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262361 17 C 1.713050 6.333826 9.519681 4.973116 5.919705 18 C 2.540641 6.346761 8.770205 4.068422 5.337576 19 C 8.183173 11.567606 12.236956 7.970270 9.162783 20 C 3.979680 7.629899 9.467249 4.744793 6.048223 21 C 4.695257 8.721867 10.824789 6.068971 7.046698 22 C 6.069254 9.946358 11.620105 6.954973 7.955298 23 C 6.759235 10.210638 11.198860 6.757182 7.996299 24 C 6.292590 9.301345 9.893132 5.599217 7.131938 25 C 4.977812 7.982407 8.956533 4.461246 6.108839 26 C 5.260865 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143124 30 C 6.922456 2.342249 3.607704 4.795986 4.704840 31 C 5.602150 1.352678 4.066154 3.684582 3.675056 32 H 7.998881 6.913064 6.801980 4.783998 3.123128 33 H 6.772040 3.404997 5.057171 4.299345 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240126 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036868 6.843441 37 H 4.419116 8.734546 11.356678 6.573181 7.301608 38 H 6.765923 10.809630 12.669671 7.977279 8.806399 39 H 7.118193 9.739958 9.729779 5.786048 7.456329 40 H 4.921991 7.361050 7.945066 3.610205 5.607048 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869065 4.502735 2.595553 5.990148 6.112079 43 H 7.364165 2.554668 4.507664 5.765397 5.434861 44 H 4.146844 2.310684 6.149819 3.359343 2.072134 45 H 3.494249 3.840525 6.765636 2.719264 2.043480 46 H 4.204418 4.648747 5.471405 2.622319 5.176759 47 H 3.462217 4.386518 6.569992 3.940022 5.954566 48 H 4.608832 3.468045 4.877590 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430686 0.000000 9 N 9.176249 11.265618 7.627329 0.000000 10 C 1.320823 1.357194 5.736015 9.952660 0.000000 11 C 2.201441 1.321495 5.663033 11.335714 2.085602 12 C 2.431677 3.599826 3.369518 10.035437 3.470145 13 C 3.293653 4.409073 2.965406 10.001791 4.286424 14 C 4.606380 5.891161 2.475592 10.044287 5.723930 15 C 5.734100 6.925361 3.169182 10.357337 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029074 8.036065 2.305424 7.756022 7.344845 18 C 5.241612 7.365604 1.377539 6.858435 6.547516 19 C 8.243671 10.390671 6.482214 1.162477 9.104951 20 C 5.630080 7.867027 2.461139 5.389751 6.853884 21 C 6.547209 8.798843 3.730682 4.829850 7.727576 22 C 7.270362 9.521109 4.875018 3.508333 8.343490 23 C 7.190200 9.401443 5.085706 2.591207 8.170256 24 C 6.363347 8.532839 4.248317 3.508909 7.344908 25 C 5.530711 7.726820 2.867745 4.831016 6.645563 26 C 4.018169 4.363533 4.421576 11.335376 4.647601 27 C 4.390441 4.473144 5.177655 11.501119 4.770114 28 C 5.474492 5.047088 6.526914 12.814301 5.615475 29 C 6.166159 5.501402 7.202037 13.905314 6.288095 30 C 5.907753 5.408293 6.683562 13.778330 6.195124 31 C 4.902531 4.858819 5.358722 12.559630 5.424311 32 H 2.100207 2.150286 6.356841 9.657825 1.081900 33 H 3.230216 2.148920 6.155734 12.279041 3.145710 34 H 3.253572 5.037703 1.905908 8.155896 4.394452 35 H 5.082959 6.123494 3.320574 10.941018 6.138318 36 H 6.899000 8.925756 3.349423 7.712838 8.199072 37 H 6.919357 9.124787 4.072010 5.633692 8.124085 38 H 8.103690 10.335307 5.833611 3.490922 9.145586 39 H 6.619663 8.676672 4.888213 3.492334 7.480615 40 H 5.115288 7.205706 2.520774 5.645366 6.206742 41 H 4.181988 4.544844 4.920313 10.692511 4.576244 42 H 7.113421 6.226752 8.275374 14.906757 7.112720 43 H 6.704632 6.077822 7.445166 14.691802 6.963951 44 H 3.259580 3.955574 4.080079 10.965175 4.116275 45 H 2.520680 4.186070 2.760380 9.208943 3.749308 46 H 5.634806 6.959346 2.985569 9.629314 6.662749 47 H 6.634122 7.914808 3.468629 10.540043 7.738634 48 H 6.076921 6.932239 4.175814 11.318472 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503243 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669276 18 C 6.669365 4.379709 4.263885 3.667465 4.342963 19 C 10.374373 8.959075 8.918760 8.913598 9.256471 20 C 7.386070 5.359526 5.276001 4.929745 5.473948 21 C 8.379269 6.405303 6.522819 6.142208 6.763207 22 C 9.258729 7.483773 7.588406 7.339769 7.878757 23 C 9.256600 7.670917 7.620003 7.537295 7.927656 24 C 8.367730 6.824742 6.587862 6.593395 6.867907 25 C 7.390108 5.626456 5.332710 5.231837 5.558177 26 C 3.299729 2.514494 1.523586 2.534746 2.994848 27 C 3.723947 3.582617 2.532694 3.619726 3.661324 28 C 4.385314 4.722784 3.806957 4.766754 4.653926 29 C 4.687413 5.081932 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108404 2.562016 3.123685 3.613647 32 H 3.130592 4.456936 5.211548 6.628215 7.627509 33 H 1.081163 2.855929 3.585435 4.860587 5.904307 34 H 4.396953 2.661719 1.921873 2.470148 3.062148 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125454 5.740514 5.870912 4.948539 5.668870 37 H 8.625014 6.561744 6.816802 6.309114 7.040343 38 H 10.098394 8.346771 8.551255 8.271036 8.857041 39 H 8.614884 7.279946 6.928091 7.069151 7.210625 40 H 6.837038 5.136398 4.614076 4.607234 4.787251 41 H 4.018401 3.823966 2.724617 3.859937 3.813271 42 H 5.519595 6.129933 5.434742 6.172663 6.057211 43 H 4.997023 5.073686 4.697672 5.095518 5.347401 44 H 2.719041 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176351 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092503 47 H 6.834473 4.707062 3.511152 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594641 2.534336 1.468776 4.227274 0.000000 21 C 4.719455 3.025734 2.501355 3.715886 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798545 24 C 5.541132 4.942201 3.762443 2.451172 2.423809 25 C 4.158056 3.762388 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749222 10.281069 6.755795 27 C 4.868264 7.229989 6.544775 10.512210 7.359940 28 C 6.122605 8.522773 7.897450 11.846483 8.739526 29 C 6.573671 8.983919 8.545631 12.897838 9.538789 30 C 5.869169 8.214628 7.958926 12.719611 9.088171 31 C 4.527882 6.852950 6.606897 11.479985 7.760439 32 H 6.768060 7.946504 7.060655 8.903953 7.156895 33 H 5.721275 7.616407 7.214042 11.287633 8.079026 34 H 2.423392 4.170880 3.155664 7.093390 3.768640 35 H 2.118878 4.261855 4.330357 9.796784 5.699571 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825932 2.737578 2.728296 4.581542 2.162642 38 H 6.862949 5.066149 4.646256 2.673955 3.406733 39 H 6.183336 5.881607 4.632052 2.674488 3.407300 40 H 3.779790 4.033561 2.685847 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746594 6.893157 42 H 7.638028 10.050814 9.622204 13.915275 10.609181 43 H 6.515034 8.776669 8.662085 13.614935 9.866104 44 H 3.376791 5.133219 5.001444 9.872535 6.121813 45 H 2.554157 3.920922 3.532015 8.118893 4.475604 46 H 2.763857 4.791738 4.182529 8.565544 5.078168 47 H 2.689344 4.480403 4.393037 9.430207 5.579037 48 H 3.434342 5.703702 5.399236 10.233820 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029974 9.070168 9.021976 7.912653 6.702650 27 C 8.693298 9.599895 9.351898 8.128968 7.045072 28 C 10.076058 10.982802 10.710407 9.465649 8.406348 29 C 10.839046 11.845439 11.699284 10.509181 9.368530 30 C 10.323040 11.429455 11.446215 10.350783 9.121021 31 C 8.969685 10.100008 10.178271 9.135260 7.873629 32 H 7.939970 8.388756 8.111173 7.339614 6.831260 33 H 9.098640 10.063207 10.119448 9.214471 8.156672 34 H 5.101059 5.995389 5.840149 4.722261 3.528116 35 H 6.800787 8.069974 8.397427 7.540842 6.166311 36 H 2.928299 4.248918 5.272143 5.287048 4.290775 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244140 9.036084 8.656838 7.381839 6.399268 42 H 11.916336 12.911679 12.736607 11.525927 10.407275 43 H 11.054620 12.213236 12.312954 11.263372 10.000971 44 H 7.088607 8.245701 8.555091 7.776988 6.541144 45 H 5.419218 6.517912 6.812273 6.091314 4.901686 46 H 6.433261 7.420254 7.299559 6.144494 4.914648 47 H 6.774083 7.930430 8.086457 7.124092 5.812641 48 H 7.826003 8.928272 8.927696 7.816102 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181268 7.194995 33 H 3.148050 3.671410 4.080010 4.070450 3.593777 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762247 4.039791 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335420 9.139983 10.509778 11.159148 10.518686 38 H 10.049576 10.624874 12.009993 12.843251 12.381159 39 H 8.134150 8.165357 9.447641 10.583637 10.567301 40 H 5.881422 6.107230 7.446043 8.457288 8.301797 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164121 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651465 4.732516 5.438065 5.221078 47 H 4.004030 4.723069 5.635209 5.956309 5.402184 48 H 2.662846 3.187458 3.923792 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431164 5.025819 4.972431 0.000000 35 H 2.829447 7.117592 4.766479 3.474617 0.000000 36 H 7.850857 8.751710 8.539431 5.213479 5.205136 37 H 9.141908 8.403124 9.278304 5.631104 6.814864 38 H 11.035648 9.148979 10.905994 7.020020 8.938914 39 H 9.429284 7.385840 9.487570 5.010224 8.078597 40 H 7.113825 6.459315 7.565824 2.740142 5.624291 41 H 3.368893 5.262533 4.235295 3.170663 4.520358 42 H 3.389605 7.961203 4.837424 6.929718 6.060475 43 H 2.135752 7.984405 4.096577 6.552621 4.572643 44 H 2.806451 5.153991 2.676922 3.641783 2.556999 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246090 7.405780 6.245019 2.639538 3.062179 47 H 4.424394 8.587176 6.821992 3.871031 2.512281 48 H 3.062550 7.870444 5.725252 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305489 0.000000 38 H 4.707957 2.456672 0.000000 39 H 6.301621 4.959089 4.305484 0.000000 40 H 4.763436 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801685 10.082831 7.316293 5.416289 42 H 11.087529 12.242278 13.914795 11.558863 9.475873 43 H 9.723422 11.167076 13.133714 11.532106 9.223479 44 H 6.023887 7.103625 9.055031 8.290384 6.096599 45 H 4.826068 5.525807 7.338594 6.660683 4.587176 46 H 5.803144 6.868313 8.444946 6.372307 4.036958 47 H 5.371107 6.958258 8.858612 7.544064 5.157576 48 H 6.700434 8.105749 9.917386 8.081587 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986095 4.529431 0.000000 45 H 4.562596 7.194341 6.082806 1.772396 0.000000 46 H 3.490524 6.393232 6.056357 4.762131 4.403985 47 H 4.891515 6.870277 5.982084 4.903900 4.822649 48 H 3.550609 5.129084 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601551607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000058 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000208 0.000000557 0.000000243 2 9 0.000000360 0.000001044 0.000000599 3 9 -0.000000254 0.000000480 -0.000000114 4 8 -0.000000133 -0.000000039 -0.000000100 5 7 0.000000553 -0.000000011 0.000000326 6 7 0.000000662 -0.000000501 0.000000378 7 7 0.000000943 -0.000000436 0.000000479 8 7 -0.000000340 0.000000228 -0.000000616 9 7 -0.000000551 -0.000001982 -0.000001213 10 6 0.000000843 -0.000000717 0.000000319 11 6 0.000000776 -0.000000122 0.000000593 12 6 0.000000484 0.000000054 0.000000372 13 6 0.000000016 0.000000512 0.000000023 14 6 -0.000000218 0.000000499 0.000000260 15 6 -0.000000526 0.000000824 -0.000000058 16 6 -0.000000097 0.000000337 0.000000041 17 6 -0.000000322 0.000000265 0.000000077 18 6 -0.000000162 -0.000000202 -0.000000025 19 6 -0.000000370 -0.000001715 -0.000000921 20 6 -0.000000123 -0.000000570 -0.000000321 21 6 -0.000000059 -0.000000766 -0.000000196 22 6 -0.000000074 -0.000001172 -0.000000638 23 6 -0.000000360 -0.000001310 -0.000000738 24 6 -0.000000458 -0.000001109 -0.000000604 25 6 -0.000000286 -0.000000754 -0.000000608 26 6 0.000000115 0.000000555 0.000000140 27 6 -0.000000299 0.000000464 0.000000187 28 6 -0.000000190 0.000000584 0.000000241 29 6 0.000000028 0.000000995 0.000000256 30 6 0.000000038 0.000001141 0.000000620 31 6 0.000000234 0.000000822 0.000000602 32 1 0.000000882 -0.000001016 0.000000256 33 1 0.000000861 0.000000243 0.000000712 34 1 -0.000000100 -0.000000127 -0.000000100 35 1 0.000000024 0.000000836 0.000000345 36 1 -0.000000054 0.000000109 0.000000093 37 1 -0.000000001 -0.000000589 -0.000000186 38 1 -0.000000089 -0.000001283 -0.000000566 39 1 -0.000000578 -0.000001258 -0.000000932 40 1 -0.000000455 -0.000000567 -0.000000611 41 1 -0.000000273 0.000000179 -0.000000150 42 1 -0.000000046 0.000001149 0.000000374 43 1 0.000000225 0.000001416 0.000000689 44 1 0.000000635 0.000000434 0.000000603 45 1 0.000000470 0.000000046 0.000000331 46 1 -0.000000712 0.000000551 -0.000000312 47 1 -0.000000662 0.000000968 -0.000000136 48 1 -0.000000565 0.000000956 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 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 0.000000324 RMS 0.000000061 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= 2.27D-12 DEPred=-2.32D-11 R=-9.81D-02 Trust test=-9.81D-02 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00174 0.00298 0.00323 0.00417 0.00667 Eigenvalues --- 0.00802 0.00954 0.01132 0.01358 0.01631 Eigenvalues --- 0.01805 0.01910 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02197 0.02211 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02297 0.02422 Eigenvalues --- 0.02494 0.02507 0.03244 0.04622 0.04677 Eigenvalues --- 0.04933 0.05132 0.05448 0.05554 0.05597 Eigenvalues --- 0.05766 0.05939 0.06693 0.06872 0.07239 Eigenvalues --- 0.07441 0.08549 0.08592 0.09784 0.12717 Eigenvalues --- 0.15008 0.15559 0.15761 0.15875 0.15959 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16017 0.16060 0.16164 0.16825 0.18272 Eigenvalues --- 0.18928 0.19467 0.20754 0.22017 0.22148 Eigenvalues --- 0.22453 0.22903 0.23287 0.23391 0.23980 Eigenvalues --- 0.24437 0.24681 0.24890 0.24944 0.25035 Eigenvalues --- 0.25185 0.25267 0.25794 0.25951 0.27585 Eigenvalues --- 0.27791 0.29456 0.29808 0.30660 0.31497 Eigenvalues --- 0.32833 0.33706 0.34451 0.34512 0.34555 Eigenvalues --- 0.34665 0.34780 0.34823 0.35325 0.35380 Eigenvalues --- 0.35419 0.35482 0.35491 0.35502 0.35565 Eigenvalues --- 0.35749 0.35867 0.35973 0.36556 0.36890 Eigenvalues --- 0.40265 0.40360 0.41000 0.41894 0.42444 Eigenvalues --- 0.43030 0.44462 0.45515 0.46010 0.46721 Eigenvalues --- 0.46913 0.46962 0.47582 0.47762 0.48103 Eigenvalues --- 0.48279 0.48877 0.49281 0.51604 0.52329 Eigenvalues --- 0.52937 0.54017 0.54776 0.56689 0.59604 Eigenvalues --- 0.62903 0.68272 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.49680879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74289143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 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 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27961 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00001 -0.00001 2.57679 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54078 -0.00000 0.00000 -0.00002 -0.00002 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00002 -0.00002 -0.60481 D19 -2.64492 -0.00000 0.00000 -0.00002 -0.00002 -2.64494 D20 -0.00087 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 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.92749 -0.00000 0.00000 -0.00001 -0.00001 0.92748 D31 3.04365 0.00000 0.00000 -0.00001 -0.00001 3.04364 D32 -1.12595 -0.00000 0.00000 -0.00001 -0.00001 -1.12596 D33 3.05583 -0.00000 0.00000 -0.00000 -0.00000 3.05582 D34 -1.11120 -0.00000 0.00000 -0.00000 -0.00000 -1.11120 D35 1.00239 -0.00000 0.00000 -0.00000 -0.00000 1.00238 D36 -1.13902 -0.00000 0.00000 -0.00000 -0.00000 -1.13903 D37 0.97714 0.00000 0.00000 -0.00000 -0.00000 0.97713 D38 3.09072 -0.00000 0.00000 -0.00000 -0.00000 3.09071 D39 -1.05426 0.00000 0.00000 -0.00000 -0.00000 -1.05427 D40 1.07404 -0.00000 0.00000 -0.00000 -0.00000 1.07404 D41 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D42 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D43 -1.03632 -0.00000 0.00000 -0.00000 -0.00000 -1.03632 D44 1.02806 0.00000 0.00000 -0.00000 -0.00000 1.02805 D45 1.01238 -0.00000 0.00000 -0.00000 -0.00000 1.01238 D46 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D47 -1.07812 -0.00000 0.00000 -0.00000 -0.00000 -1.07813 D48 -0.01190 -0.00000 0.00000 0.00000 0.00000 -0.01190 D49 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 D51 -1.05698 -0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 0.00000 0.00000 0.00000 0.00000 -2.11152 D53 1.04537 0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 0.00000 0.00000 -0.00000 -0.00000 1.00729 D55 3.10227 0.00000 0.00000 -0.00000 -0.00000 3.10227 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13038 -0.00000 0.00000 -0.00000 -0.00000 -1.13038 D58 0.96460 -0.00000 0.00000 -0.00000 -0.00000 0.96460 D59 3.05524 -0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08697 -0.00000 0.00000 -0.00000 -0.00000 3.08697 D61 -1.10124 0.00000 0.00000 -0.00000 -0.00000 -1.10124 D62 0.98941 0.00000 0.00000 -0.00000 -0.00000 0.98941 D63 2.36323 0.00000 0.00000 -0.00000 -0.00000 2.36323 D64 -0.80571 0.00000 0.00000 -0.00001 -0.00001 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-0.00000 0.00000 -0.00000 -0.00000 0.00667 D84 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11740 -0.00000 0.00000 -0.00000 -0.00000 -3.11740 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D92 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.466481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976614 6.695392 2 9 0 -1.994764 10.815131 2.800207 3 9 0 2.386993 9.360142 -0.036057 4 8 0 1.081037 8.426400 4.479612 5 7 0 1.111822 11.204081 5.090517 6 7 0 2.122451 10.931602 5.940782 7 7 0 2.691257 12.623074 4.552812 8 7 0 -0.489715 7.380873 6.490456 9 7 0 3.765521 4.212383 11.970402 10 6 0 3.042675 11.807304 5.578971 11 6 0 1.467963 12.209516 4.271972 12 6 0 -0.110354 10.433934 5.116186 13 6 0 -0.055257 9.193686 4.184245 14 6 0 -1.352896 8.342843 4.379038 15 6 0 -1.366125 7.118936 3.456156 16 6 0 -1.476021 7.894199 5.808477 17 6 0 -2.183963 7.277358 8.050517 18 6 0 -0.864689 7.031801 7.769189 19 6 0 2.980424 4.692453 11.260114 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115393 6.360283 10.059255 22 6 0 0.815455 5.786641 10.908692 23 6 0 2.015179 5.282153 10.387288 24 6 0 2.268708 5.360208 9.011602 25 6 0 1.328075 5.933213 8.170886 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185376 9.289434 1.978298 28 6 0 1.299918 9.719915 0.665793 29 6 0 0.336112 10.505724 0.054413 30 6 0 -0.782376 10.869067 0.796876 31 6 0 -0.895019 10.438601 2.108454 32 1 0 4.000056 11.862258 6.079879 33 1 0 0.813333 12.606007 3.508319 34 1 0 0.898010 7.979860 5.329455 35 1 0 -2.211513 8.977300 4.142469 36 1 0 -2.733959 7.070004 8.957310 37 1 0 -1.029291 6.766942 10.479607 38 1 0 0.623726 5.734106 11.974936 39 1 0 3.197106 4.969598 8.608864 40 1 0 1.518941 5.987345 7.104958 41 1 0 1.958303 8.675425 2.423415 42 1 0 0.459680 10.823436 -0.974744 43 1 0 -1.569167 11.481947 0.371102 44 1 0 -0.941530 11.084428 4.839188 45 1 0 -0.251353 10.109636 6.148701 46 1 0 -0.485228 6.498886 3.638147 47 1 0 -2.260579 6.517140 3.635750 48 1 0 -1.365657 7.427277 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634463 4.241107 4.792564 0.000000 5 N 5.441365 3.879134 5.595349 2.844233 0.000000 6 N 5.931131 5.179598 6.185634 3.081493 1.348542 7 N 7.626773 5.319687 5.638885 4.495581 2.190270 8 N 2.553703 5.260916 7.401914 2.757514 4.375119 9 N 9.342813 12.683439 13.136012 9.004239 10.161632 10 C 7.211558 5.837955 6.160118 4.060434 2.081023 11 C 6.590677 4.012590 5.246205 3.808516 1.344526 12 C 4.083917 3.009995 5.825409 2.419676 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712549 3.806221 5.595039 2.957284 5.049729 16 C 1.734629 4.225000 7.157545 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973116 5.919709 18 C 2.540641 6.346766 8.770204 4.068424 5.337584 19 C 8.183175 11.567615 12.236952 7.970272 9.162800 20 C 3.979680 7.629905 9.467247 4.744796 6.048236 21 C 4.695256 8.721896 10.824806 6.068994 7.046757 22 C 6.069253 9.946385 11.620120 6.954993 7.955353 23 C 6.759237 10.210646 11.198856 6.757185 7.996316 24 C 6.292593 9.301333 9.893109 5.599199 7.131910 25 C 4.977815 7.982391 8.956510 4.461223 6.108804 26 C 5.260865 2.372478 3.623988 2.357417 3.010354 27 C 6.418397 3.621681 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835365 3.614983 2.350884 4.945795 5.143129 30 C 6.922455 2.342249 3.607705 4.795986 4.704846 31 C 5.602149 1.352677 4.066154 3.684582 3.675061 32 H 7.998870 6.913073 6.802002 4.783999 3.123128 33 H 6.772048 3.405006 5.057138 4.299325 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240124 35 H 2.843547 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244467 10.599507 6.036869 6.843443 37 H 4.419114 8.734595 11.356711 6.573221 7.301703 38 H 6.765921 10.809669 12.669696 7.977309 8.806480 39 H 7.118197 9.739931 9.729739 5.786013 7.456269 40 H 4.921997 7.361013 7.945022 3.610151 5.606964 41 H 6.555301 4.510770 2.588748 2.249345 3.771480 42 H 8.869064 4.502735 2.595554 5.990148 6.112084 43 H 7.364164 2.554668 4.507664 5.765397 5.434868 44 H 4.146848 2.310684 6.149817 3.359343 2.072134 45 H 3.494244 3.840523 6.765637 2.719265 2.043480 46 H 4.204420 4.648743 5.471400 2.622320 5.176757 47 H 3.462219 4.386515 6.569989 3.940022 5.954566 48 H 4.608833 3.468040 4.877588 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430686 0.000000 9 N 9.176268 11.265629 7.627330 0.000000 10 C 1.320823 1.357194 5.736016 9.952674 0.000000 11 C 2.201441 1.321495 5.663035 11.335728 2.085602 12 C 2.431676 3.599826 3.369527 10.035455 3.470145 13 C 3.293658 4.409069 2.965410 10.001798 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734104 6.925355 3.169177 10.357327 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029070 8.036068 2.305425 7.756025 7.344841 18 C 5.241615 7.365608 1.377540 6.858436 6.547518 19 C 8.243688 10.390682 6.482215 1.162477 9.104965 20 C 5.630089 7.867035 2.461140 5.389752 6.853891 21 C 6.547268 8.798906 3.730689 4.829850 7.727637 22 C 7.270419 9.521169 4.875023 3.508333 8.343550 23 C 7.190216 9.401453 5.085707 2.591207 8.170268 24 C 6.363313 8.532795 4.248313 3.508910 7.344865 25 C 5.530668 7.726770 2.867738 4.831016 6.645512 26 C 4.018180 4.363532 4.421577 11.335379 4.647608 27 C 4.390456 4.473138 5.177654 11.501119 4.770123 28 C 5.474509 5.047086 6.526914 12.814300 5.615488 29 C 6.166175 5.501407 7.202037 13.905315 6.288111 30 C 5.907766 5.408302 6.683562 13.778334 6.195138 31 C 4.902541 4.858826 5.358723 12.559635 5.424322 32 H 2.100207 2.150286 6.356840 9.657838 1.081900 33 H 3.230216 2.148920 6.155737 12.279055 3.145710 34 H 3.253576 5.037693 1.905909 8.155898 4.394448 35 H 5.082959 6.123497 3.320575 10.941020 6.138319 36 H 6.898993 8.925758 3.349424 7.712843 8.199066 37 H 6.919452 9.124893 4.072024 5.633690 8.124186 38 H 8.103774 10.335400 5.833619 3.490922 9.145678 39 H 6.619595 8.676586 4.888205 3.492335 7.480530 40 H 5.115194 7.205601 2.520760 5.645366 6.206636 41 H 4.182002 4.544831 4.920313 10.692508 4.576249 42 H 7.113438 6.226758 8.275374 14.906757 7.112738 43 H 6.704644 6.077836 7.445167 14.691807 6.963967 44 H 3.259578 3.955577 4.080091 10.965197 4.116275 45 H 2.520675 4.186071 2.760391 9.208966 3.749305 46 H 5.634811 6.959336 2.985564 9.629301 6.662748 47 H 6.634124 7.914804 3.468623 10.540029 7.738633 48 H 6.076927 6.932235 4.175810 11.318463 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519001 1.503242 2.479218 17 C 7.206951 4.782690 4.811628 3.912249 4.669273 18 C 6.669372 4.379721 4.263889 3.667465 4.342958 19 C 10.374387 8.959094 8.918766 8.913598 9.256461 20 C 7.386081 5.359542 5.276007 4.929745 5.473941 21 C 8.379330 6.405356 6.522847 6.142216 6.763194 22 C 9.258787 7.483821 7.588431 7.339775 7.878743 23 C 9.256614 7.670936 7.620009 7.537296 7.927647 24 C 8.367694 6.824727 6.587848 6.593389 6.867905 25 C 7.390066 5.626434 5.332691 5.231829 5.558177 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619725 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687409 5.081933 4.350877 5.121834 5.093113 30 C 4.351681 4.392881 3.848360 4.420315 4.634222 31 C 3.660688 3.108404 2.562015 3.123684 3.613643 32 H 3.130593 4.456936 5.211551 6.628215 7.627511 33 H 1.081162 2.855930 3.585423 4.860583 5.904296 34 H 4.396943 2.661721 1.921873 2.470147 3.062147 35 H 4.899238 2.735833 2.167489 1.093492 2.153886 36 H 8.125461 5.740519 5.870913 4.948538 5.668868 37 H 8.625116 6.561826 6.816848 6.309130 7.040328 38 H 10.098481 8.346838 8.551291 8.271046 8.857024 39 H 8.614812 7.279908 6.928062 7.069139 7.210626 40 H 6.836945 5.136338 4.614031 4.607218 4.787260 41 H 4.018382 3.823965 2.724617 3.859937 3.813271 42 H 5.519591 6.129934 5.434742 6.172662 6.057208 43 H 4.997030 5.073686 4.697672 5.095517 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221159 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749225 10.281073 6.755799 27 C 4.868263 7.229989 6.544776 10.512210 7.359941 28 C 6.122604 8.522773 7.897450 11.846481 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869168 8.214629 7.958928 12.719614 9.088175 31 C 4.527882 6.852952 6.606900 11.479990 7.760444 32 H 6.768055 7.946496 7.060654 8.903965 7.156899 33 H 5.721277 7.616420 7.214052 11.287646 8.079039 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603774 2.939253 37 H 4.825944 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183330 5.881616 4.632053 2.674489 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638027 10.050814 9.622205 13.915275 10.609182 43 H 6.515033 8.776671 8.662089 13.614940 9.866108 44 H 3.376797 5.133230 5.001459 9.872556 6.121832 45 H 2.554159 3.920929 3.532030 8.118916 4.475625 46 H 2.763857 4.791736 4.182523 8.565532 5.078159 47 H 2.689343 4.480399 4.393029 9.430192 5.579026 48 H 3.434341 5.703700 5.399232 10.233811 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070190 9.021980 7.912637 6.702631 27 C 8.693318 9.599913 9.351898 8.128948 7.045050 28 C 10.076078 10.982820 10.710406 9.465629 8.406326 29 C 10.839068 11.845459 11.699285 10.509163 9.368510 30 C 10.323065 11.429477 11.446219 10.350767 9.121002 31 C 8.969712 10.100032 10.178276 9.135245 7.873611 32 H 7.940030 8.388816 8.111183 7.339565 6.831205 33 H 9.098701 10.063264 10.119461 9.214437 8.156633 34 H 5.101080 5.995408 5.840152 4.722245 3.528094 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928288 4.248912 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656836 7.381817 6.399245 42 H 11.916357 12.911698 12.736608 11.525908 10.407254 43 H 11.054646 12.213261 12.312959 11.263357 10.000954 44 H 7.088663 8.245752 8.555112 7.776976 6.541126 45 H 5.419277 6.517966 6.812296 6.091303 4.901666 46 H 6.433243 7.420236 7.299547 6.144491 4.914649 47 H 6.774056 7.930404 8.086444 7.124094 5.812647 48 H 7.825993 8.928261 8.927688 7.816098 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418154 7.181289 7.195013 33 H 3.148032 3.671380 4.079981 4.070429 3.593768 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024524 9.210551 37 H 8.335463 9.140021 10.509815 11.159189 10.518730 38 H 10.049610 10.624903 12.010022 12.843283 12.381194 39 H 8.134117 8.165320 9.447604 10.583601 10.567269 40 H 5.881378 6.107184 7.445999 8.457246 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221073 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662845 3.187457 3.923789 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025817 4.972418 0.000000 35 H 2.829447 7.117593 4.766482 3.474616 0.000000 36 H 7.850858 8.751700 8.539445 5.213480 5.205135 37 H 9.141954 8.403225 9.278406 5.631139 6.814885 38 H 11.035684 9.149073 10.906080 7.020047 8.938928 39 H 9.429253 7.385747 9.487501 5.010194 8.078585 40 H 7.113785 6.459204 7.565737 2.740088 5.624275 41 H 3.368892 5.262545 4.235262 3.170662 4.520358 42 H 3.389605 7.961226 4.837404 6.929717 6.060475 43 H 2.135752 7.984423 4.096577 6.552620 4.572643 44 H 2.806450 5.153990 2.676932 3.641786 2.557002 45 H 4.104402 4.599010 3.786429 2.555023 3.024795 46 H 4.246086 7.405781 6.245002 2.639537 3.062179 47 H 4.424392 8.587176 6.821984 3.871030 2.512282 48 H 3.062546 7.870450 5.725238 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082857 7.316254 5.416240 42 H 11.087529 12.242318 13.914827 11.558827 9.475832 43 H 9.723423 11.167122 13.133751 11.532076 9.223441 44 H 6.023896 7.103711 9.055102 8.290350 6.096547 45 H 4.826073 5.525897 7.338667 6.660650 4.587118 46 H 5.803143 6.868293 8.444923 6.372310 4.036973 47 H 5.371103 6.958222 8.858577 7.544075 5.157602 48 H 6.700432 8.105740 9.917372 8.081584 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490522 6.393227 6.056352 4.762132 4.403986 47 H 4.891514 6.870273 5.982080 4.903903 4.822648 48 H 3.550610 5.129080 4.542022 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600096357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000059 -0.000004 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3104 757. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000161 0.000000616 0.000000186 2 9 0.000000307 0.000001067 0.000000623 3 9 -0.000000337 0.000000499 -0.000000033 4 8 -0.000000065 0.000000018 -0.000000254 5 7 0.000000696 -0.000000135 0.000000358 6 7 0.000000666 -0.000000502 0.000000353 7 7 0.000000886 -0.000000400 0.000000443 8 7 -0.000000187 -0.000000037 0.000000126 9 7 -0.000000402 -0.000002057 -0.000001079 10 6 0.000000773 -0.000000803 0.000000327 11 6 0.000000795 -0.000000013 0.000000664 12 6 0.000000504 0.000000089 0.000000370 13 6 0.000000083 0.000000371 0.000000212 14 6 -0.000000115 0.000000646 0.000000117 15 6 -0.000000556 0.000000747 -0.000000088 16 6 -0.000000145 0.000000367 0.000000053 17 6 0.000000117 0.000000161 -0.000000136 18 6 -0.000000113 -0.000000203 -0.000000064 19 6 -0.000000401 -0.000001727 -0.000000949 20 6 -0.000000248 -0.000000477 -0.000000388 21 6 -0.000000118 -0.000000728 -0.000000491 22 6 -0.000000093 -0.000001091 -0.000000533 23 6 -0.000000394 -0.000001278 -0.000000769 24 6 -0.000000494 -0.000001145 -0.000000833 25 6 -0.000000393 -0.000000741 -0.000000491 26 6 -0.000000006 0.000000545 0.000000273 27 6 -0.000000035 0.000000388 -0.000000034 28 6 -0.000000195 0.000000649 0.000000127 29 6 -0.000000039 0.000000992 0.000000383 30 6 0.000000179 0.000001113 0.000000501 31 6 0.000000042 0.000001018 0.000000394 32 1 0.000000904 -0.000001017 0.000000250 33 1 0.000000818 0.000000246 0.000000697 34 1 -0.000000239 -0.000000138 -0.000000016 35 1 -0.000000012 0.000000915 0.000000320 36 1 0.000000017 0.000000138 0.000000021 37 1 0.000000060 -0.000000549 -0.000000190 38 1 -0.000000050 -0.000001251 -0.000000527 39 1 -0.000000595 -0.000001290 -0.000000895 40 1 -0.000000494 -0.000000617 -0.000000562 41 1 -0.000000244 0.000000139 -0.000000121 42 1 -0.000000047 0.000001129 0.000000431 43 1 0.000000259 0.000001387 0.000000736 44 1 0.000000550 0.000000434 0.000000551 45 1 0.000000449 0.000000034 0.000000384 46 1 -0.000000667 0.000000534 -0.000000286 47 1 -0.000000693 0.000000967 -0.000000119 48 1 -0.000000571 0.000000991 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 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 0.000000156 RMS 0.000000044 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -2.73D-12 DEPred=-2.47D-11 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00292 0.00323 0.00414 0.00654 Eigenvalues --- 0.00807 0.00957 0.01138 0.01354 0.01632 Eigenvalues --- 0.01805 0.01911 0.02050 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02184 0.02186 0.02193 Eigenvalues --- 0.02195 0.02210 0.02219 0.02224 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02297 0.02422 Eigenvalues --- 0.02494 0.02508 0.03247 0.04626 0.04676 Eigenvalues --- 0.04956 0.05134 0.05448 0.05553 0.05596 Eigenvalues --- 0.05800 0.05948 0.06696 0.06871 0.07243 Eigenvalues --- 0.07441 0.08563 0.08597 0.09787 0.12715 Eigenvalues --- 0.14971 0.15564 0.15761 0.15890 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16017 0.16062 0.16163 0.16824 0.18347 Eigenvalues --- 0.18954 0.19484 0.20732 0.22019 0.22177 Eigenvalues --- 0.22468 0.22905 0.23288 0.23393 0.23973 Eigenvalues --- 0.24456 0.24684 0.24895 0.24942 0.25033 Eigenvalues --- 0.25175 0.25268 0.25794 0.25983 0.27554 Eigenvalues --- 0.27774 0.29449 0.29794 0.30662 0.31476 Eigenvalues --- 0.32802 0.33700 0.34454 0.34510 0.34552 Eigenvalues --- 0.34674 0.34782 0.34824 0.35327 0.35383 Eigenvalues --- 0.35419 0.35482 0.35490 0.35502 0.35571 Eigenvalues --- 0.35748 0.35869 0.35976 0.36555 0.36896 Eigenvalues --- 0.40261 0.40364 0.41008 0.41892 0.42441 Eigenvalues --- 0.43001 0.44527 0.45513 0.46005 0.46715 Eigenvalues --- 0.46890 0.46962 0.47583 0.47767 0.48103 Eigenvalues --- 0.48300 0.48842 0.49367 0.51648 0.52316 Eigenvalues --- 0.52915 0.54009 0.54757 0.56656 0.59596 Eigenvalues --- 0.62823 0.68287 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.95396377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78757013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 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2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 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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 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.097332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976601 6.695384 2 9 0 -1.994763 10.815130 2.800210 3 9 0 2.387000 9.360159 -0.036055 4 8 0 1.081038 8.426393 4.479609 5 7 0 1.111818 11.204076 5.090522 6 7 0 2.122454 10.931592 5.940776 7 7 0 2.691241 12.623085 4.552824 8 7 0 -0.489714 7.380865 6.490451 9 7 0 3.765520 4.212393 11.970408 10 6 0 3.042670 11.807304 5.578969 11 6 0 1.467947 12.209525 4.271988 12 6 0 -0.110355 10.433924 5.116190 13 6 0 -0.055256 9.193680 4.184244 14 6 0 -1.352895 8.342836 4.379033 15 6 0 -1.366122 7.118931 3.456147 16 6 0 -1.476021 7.894188 5.808471 17 6 0 -2.183963 7.277349 8.050511 18 6 0 -0.864689 7.031794 7.769184 19 6 0 2.980423 4.692461 11.260119 20 6 0 0.122880 6.437197 8.679383 21 6 0 -0.115374 6.360326 10.059257 22 6 0 0.815474 5.786687 10.908697 23 6 0 2.015178 5.282158 10.387290 24 6 0 2.268689 5.360169 9.011598 25 6 0 1.328058 5.933172 8.170880 26 6 0 0.068979 9.646648 2.734864 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299923 9.719927 0.665796 29 6 0 0.336117 10.505737 0.054418 30 6 0 -0.782373 10.869075 0.796880 31 6 0 -0.895017 10.438603 2.108457 32 1 0 4.000055 11.862255 6.079871 33 1 0 0.813309 12.606022 3.508345 34 1 0 0.898010 7.979853 5.329451 35 1 0 -2.211512 8.977293 4.142464 36 1 0 -2.733958 7.069993 8.957304 37 1 0 -1.029257 6.767019 10.479611 38 1 0 0.623760 5.734187 11.974946 39 1 0 3.197073 4.969527 8.608858 40 1 0 1.518909 5.987271 7.104947 41 1 0 1.958307 8.675430 2.423414 42 1 0 0.459686 10.823454 -0.974738 43 1 0 -1.569164 11.481956 0.371109 44 1 0 -0.941534 11.084416 4.839195 45 1 0 -0.251352 10.109622 6.148704 46 1 0 -0.485225 6.498880 3.638137 47 1 0 -2.260576 6.517134 3.635738 48 1 0 -1.365653 7.427275 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879131 5.595347 2.844237 0.000000 6 N 5.931136 5.179594 6.185619 3.081489 1.348542 7 N 7.626771 5.319680 5.638888 4.495591 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375117 9 N 9.342812 12.683435 13.136017 9.004238 10.161624 10 C 7.211561 5.837949 6.160106 4.060437 2.081023 11 C 6.590672 4.012584 5.246215 3.808528 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930473 4.262361 17 C 1.713050 6.333826 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068423 5.337579 19 C 8.183174 11.567610 12.236956 7.970272 9.162792 20 C 3.979680 7.629901 9.467249 4.744795 6.048228 21 C 4.695256 8.721878 10.824795 6.068980 7.046719 22 C 6.069253 9.946368 11.620111 6.954980 7.955318 23 C 6.759235 10.210641 11.198860 6.757184 7.996308 24 C 6.292591 9.301342 9.893126 5.599212 7.131931 25 C 4.977814 7.982402 8.956526 4.461239 6.108829 26 C 5.260864 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945796 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998876 6.913067 6.801983 4.783999 3.123128 33 H 6.772038 3.404999 5.057163 4.299341 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843438 37 H 4.419115 8.734563 11.356690 6.573195 7.301641 38 H 6.765922 10.809644 12.669681 7.977290 8.806428 39 H 7.118195 9.739950 9.729768 5.786037 7.456312 40 H 4.921993 7.361038 7.945053 3.610187 5.607022 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765398 5.434863 44 H 4.146841 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840525 6.765636 2.719264 2.043480 46 H 4.204421 4.648746 5.471406 2.622320 5.176759 47 H 3.462220 4.386516 6.569993 3.940022 5.954566 48 H 4.608834 3.468043 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430688 0.000000 9 N 9.176260 11.265628 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952671 0.000000 11 C 2.201441 1.321495 5.663035 11.335723 2.085602 12 C 2.431676 3.599826 3.369521 10.035445 3.470145 13 C 3.293655 4.409072 2.965408 10.001795 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925360 3.169180 10.357333 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029071 8.036064 2.305424 7.756023 7.344842 18 C 5.241614 7.365606 1.377539 6.858436 6.547518 19 C 8.243681 10.390681 6.482214 1.162477 9.104962 20 C 5.630085 7.867032 2.461139 5.389751 6.853889 21 C 6.547231 8.798867 3.730685 4.829850 7.727600 22 C 7.270384 9.521133 4.875020 3.508333 8.343514 23 C 7.190209 9.401451 5.085707 2.591207 8.170265 24 C 6.363339 8.532829 4.248316 3.508909 7.344899 25 C 5.530699 7.726807 2.867743 4.831016 6.645549 26 C 4.018172 4.363532 4.421577 11.335378 4.647602 27 C 4.390444 4.473141 5.177655 11.501120 4.770115 28 C 5.474496 5.047086 6.526915 12.814302 5.615477 29 C 6.166163 5.501403 7.202038 13.905316 6.288098 30 C 5.907756 5.408295 6.683562 13.778333 6.195127 31 C 4.902534 4.858821 5.358723 12.559633 5.424314 32 H 2.100207 2.150286 6.356844 9.657837 1.081900 33 H 3.230217 2.148920 6.155736 12.279050 3.145710 34 H 3.253574 5.037701 1.905908 8.155898 4.394452 35 H 5.082959 6.123494 3.320574 10.941019 6.138318 36 H 6.898995 8.925753 3.349423 7.712839 8.199067 37 H 6.919391 9.124824 4.072015 5.633691 8.124121 38 H 8.103722 10.335342 5.833614 3.490922 9.145621 39 H 6.619644 8.676649 4.888210 3.492334 7.480592 40 H 5.115259 7.205674 2.520770 5.645366 6.206709 41 H 4.181990 4.544839 4.920314 10.692512 4.576244 42 H 7.113425 6.226752 8.275374 14.906759 7.112724 43 H 6.704635 6.077826 7.445167 14.691805 6.963955 44 H 3.259580 3.955574 4.080082 10.965183 4.116275 45 H 2.520679 4.186070 2.760384 9.208952 3.749307 46 H 5.634808 6.959344 2.985567 9.629309 6.662750 47 H 6.634123 7.914807 3.468627 10.540037 7.738634 48 H 6.076923 6.932238 4.175812 11.318469 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669367 4.379712 4.263887 3.667465 4.342961 19 C 10.374382 8.959083 8.918763 8.913598 9.256467 20 C 7.386075 5.359531 5.276004 4.929745 5.473946 21 C 8.379291 6.405321 6.522829 6.142211 6.763203 22 C 9.258751 7.483790 7.588415 7.339771 7.878752 23 C 9.256608 7.670925 7.620006 7.537296 7.927652 24 C 8.367721 6.824738 6.587859 6.593393 6.867906 25 C 7.390096 5.626449 5.332704 5.231834 5.558177 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661326 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351680 4.392881 3.848360 4.420316 4.634226 31 C 3.660687 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396951 2.661719 1.921872 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625049 6.561772 6.816818 6.309120 7.040338 38 H 10.098425 8.346794 8.551268 8.271040 8.857035 39 H 8.614864 7.279934 6.928083 7.069147 7.210625 40 H 6.837009 5.136378 4.614062 4.607229 4.787254 41 H 4.018396 3.823965 2.724617 3.859938 3.813273 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997025 5.073687 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068616 4.220158 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158055 3.762391 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749223 10.281072 6.755797 27 C 4.868264 7.229989 6.544776 10.512211 7.359941 28 C 6.122605 8.522773 7.897451 11.846484 8.739527 29 C 6.573672 8.983919 8.545632 12.897840 9.538791 30 C 5.869168 8.214628 7.958927 12.719613 9.088173 31 C 4.527882 6.852950 6.606898 11.479988 7.760441 32 H 6.768059 7.946500 7.060656 8.903964 7.156900 33 H 5.721275 7.616408 7.214045 11.287641 8.079031 34 H 2.423391 4.170879 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673954 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407300 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746595 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609182 43 H 6.515033 8.776669 8.662087 13.614938 9.866106 44 H 3.376792 5.133219 5.001448 9.872543 6.121819 45 H 2.554157 3.920921 3.532019 8.118902 4.475611 46 H 2.763857 4.791739 4.182527 8.565540 5.078165 47 H 2.689344 4.480404 4.393035 9.430201 5.579033 48 H 3.434342 5.703702 5.399235 10.233817 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029983 9.070176 9.021978 7.912649 6.702645 27 C 8.693306 9.599902 9.351899 8.128963 7.045066 28 C 10.076066 10.982809 10.710408 9.465644 8.406342 29 C 10.839054 11.845447 11.699286 10.509177 9.368525 30 C 10.323049 11.429463 11.446218 10.350779 9.121015 31 C 8.969695 10.100017 10.178274 9.135256 7.873623 32 H 7.939994 8.388781 8.111183 7.339603 6.831246 33 H 9.098661 10.063228 10.119455 9.214462 8.156661 34 H 5.101067 5.995396 5.840151 4.722257 3.528110 35 H 6.800791 8.069977 8.397428 7.540840 6.166309 36 H 2.928295 4.248915 5.272145 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244147 9.036091 8.656839 7.381833 6.399262 42 H 11.916344 12.911686 12.736609 11.525922 10.407269 43 H 11.054629 12.213245 12.312957 11.263368 10.000966 44 H 7.088626 8.245718 8.555098 7.776984 6.541138 45 H 5.419238 6.517931 6.812282 6.091311 4.901679 46 H 6.433255 7.420248 7.299555 6.144493 4.914649 47 H 6.774074 7.930421 8.086452 7.124092 5.812643 48 H 7.826000 8.928269 8.927693 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600418 6.418138 7.181272 7.194999 33 H 3.148046 3.671403 4.080003 4.070445 3.593775 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335435 9.139996 10.509791 11.159163 10.518702 38 H 10.049589 10.624885 12.010004 12.843263 12.381172 39 H 8.134140 8.165346 9.447630 10.583626 10.567292 40 H 5.881408 6.107216 7.446029 8.457275 8.301784 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402184 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025819 4.972428 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850857 8.751705 8.539431 5.213478 5.205135 37 H 9.141924 8.403161 9.278338 5.631116 6.814871 38 H 11.035661 9.149016 10.906025 7.020030 8.938919 39 H 9.429275 7.385815 9.487551 5.010216 8.078593 40 H 7.113812 6.459281 7.565797 2.740125 5.624285 41 H 3.368893 5.262535 4.235286 3.170664 4.520359 42 H 3.389605 7.961207 4.837419 6.929718 6.060475 43 H 2.135752 7.984409 4.096578 6.552621 4.572643 44 H 2.806451 5.153990 2.676924 3.641783 2.556999 45 H 4.104404 4.599013 3.786425 2.555019 3.024797 46 H 4.246089 7.405781 6.245015 2.639538 3.062179 47 H 4.424394 8.587177 6.821990 3.871031 2.512282 48 H 3.062549 7.870446 5.725249 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707952 2.456671 0.000000 39 H 6.301627 4.959089 4.305484 0.000000 40 H 4.763443 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801697 10.082841 7.316282 5.416274 42 H 11.087528 12.242292 13.914807 11.558852 9.475861 43 H 9.723421 11.167092 13.133727 11.532097 9.223467 44 H 6.023885 7.103654 9.055055 8.290374 6.096581 45 H 4.826066 5.525838 7.338620 6.660673 4.587156 46 H 5.803146 6.868306 8.444938 6.372308 4.036963 47 H 5.371109 6.958246 8.858599 7.544067 5.157584 48 H 6.700434 8.105746 9.917381 8.081586 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056356 4.762131 4.403986 47 H 4.891517 6.870277 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542026 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600433189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000038 0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2422 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000000544 0.000000297 2 9 0.000000320 0.000001058 0.000000647 3 9 -0.000000295 0.000000480 -0.000000069 4 8 -0.000000109 -0.000000057 -0.000000086 5 7 0.000000525 -0.000000143 0.000000433 6 7 0.000000658 -0.000000494 0.000000262 7 7 0.000001015 -0.000000437 0.000000566 8 7 -0.000000203 0.000000047 -0.000000372 9 7 -0.000000506 -0.000002007 -0.000001169 10 6 0.000000850 -0.000000666 0.000000314 11 6 0.000000785 -0.000000118 0.000000549 12 6 0.000000441 0.000000190 0.000000369 13 6 0.000000031 0.000000403 0.000000113 14 6 -0.000000188 0.000000524 0.000000112 15 6 -0.000000523 0.000000840 -0.000000077 16 6 -0.000000014 0.000000420 0.000000131 17 6 -0.000000233 0.000000184 0.000000084 18 6 -0.000000177 -0.000000045 -0.000000186 19 6 -0.000000371 -0.000001718 -0.000000933 20 6 -0.000000172 -0.000000584 -0.000000341 21 6 -0.000000105 -0.000000710 -0.000000282 22 6 -0.000000153 -0.000001152 -0.000000571 23 6 -0.000000301 -0.000001341 -0.000000692 24 6 -0.000000423 -0.000001101 -0.000000702 25 6 -0.000000397 -0.000000726 -0.000000640 26 6 0.000000037 0.000000555 0.000000209 27 6 -0.000000203 0.000000433 0.000000115 28 6 -0.000000202 0.000000637 0.000000157 29 6 0.000000012 0.000000974 0.000000333 30 6 0.000000123 0.000001127 0.000000553 31 6 0.000000196 0.000000860 0.000000516 32 1 0.000000875 -0.000001025 0.000000248 33 1 0.000000825 0.000000248 0.000000680 34 1 -0.000000097 -0.000000143 -0.000000143 35 1 -0.000000025 0.000000866 0.000000327 36 1 -0.000000041 0.000000111 0.000000033 37 1 0.000000037 -0.000000593 -0.000000190 38 1 -0.000000082 -0.000001266 -0.000000540 39 1 -0.000000566 -0.000001279 -0.000000938 40 1 -0.000000462 -0.000000572 -0.000000585 41 1 -0.000000265 0.000000155 -0.000000132 42 1 -0.000000049 0.000001141 0.000000399 43 1 0.000000233 0.000001409 0.000000710 44 1 0.000000593 0.000000442 0.000000603 45 1 0.000000470 0.000000027 0.000000332 46 1 -0.000000685 0.000000545 -0.000000290 47 1 -0.000000668 0.000000982 -0.000000116 48 1 -0.000000562 0.000000974 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 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 0.000000168 RMS 0.000000037 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= 0.00D+00 DEPred=-1.10D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 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 --- 0.00176 0.00297 0.00323 0.00416 0.00664 Eigenvalues --- 0.00804 0.00955 0.01130 0.01359 0.01632 Eigenvalues --- 0.01805 0.01910 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02196 0.02211 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02296 0.02421 Eigenvalues --- 0.02494 0.02507 0.03246 0.04623 0.04676 Eigenvalues --- 0.04932 0.05129 0.05450 0.05554 0.05597 Eigenvalues --- 0.05774 0.05939 0.06699 0.06873 0.07241 Eigenvalues --- 0.07445 0.08556 0.08596 0.09788 0.12721 Eigenvalues --- 0.15012 0.15568 0.15761 0.15871 0.15959 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16017 0.16062 0.16165 0.16839 0.18276 Eigenvalues --- 0.18930 0.19454 0.20739 0.22016 0.22140 Eigenvalues --- 0.22434 0.22907 0.23287 0.23391 0.23976 Eigenvalues --- 0.24443 0.24684 0.24895 0.24939 0.25035 Eigenvalues --- 0.25174 0.25276 0.25797 0.25955 0.27589 Eigenvalues --- 0.27776 0.29462 0.29807 0.30684 0.31476 Eigenvalues --- 0.32823 0.33704 0.34452 0.34510 0.34553 Eigenvalues --- 0.34666 0.34776 0.34820 0.35328 0.35386 Eigenvalues --- 0.35419 0.35481 0.35491 0.35501 0.35579 Eigenvalues --- 0.35748 0.35874 0.35975 0.36558 0.36886 Eigenvalues --- 0.40259 0.40360 0.40991 0.41891 0.42444 Eigenvalues --- 0.43023 0.44495 0.45516 0.46007 0.46723 Eigenvalues --- 0.46896 0.46962 0.47585 0.47770 0.48104 Eigenvalues --- 0.48326 0.48896 0.49308 0.51565 0.52304 Eigenvalues --- 0.52914 0.54006 0.54734 0.56652 0.59607 Eigenvalues --- 0.62897 0.68260 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.42063279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75995210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 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 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.436318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976608 6.695390 2 9 0 -1.994764 10.815133 2.800208 3 9 0 2.386993 9.360143 -0.036058 4 8 0 1.081037 8.426398 4.479611 5 7 0 1.111823 11.204079 5.090518 6 7 0 2.122452 10.931598 5.940782 7 7 0 2.691259 12.623072 4.552814 8 7 0 -0.489715 7.380873 6.490456 9 7 0 3.765523 4.212390 11.970403 10 6 0 3.042676 11.807300 5.578971 11 6 0 1.467964 12.209515 4.271975 12 6 0 -0.110353 10.433933 5.116187 13 6 0 -0.055257 9.193685 4.184245 14 6 0 -1.352897 8.342843 4.379038 15 6 0 -1.366126 7.118937 3.456155 16 6 0 -1.476022 7.894198 5.808476 17 6 0 -2.183964 7.277353 8.050515 18 6 0 -0.864690 7.031799 7.769188 19 6 0 2.980425 4.692458 11.260115 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115392 6.360287 10.059254 22 6 0 0.815457 5.786646 10.908692 23 6 0 2.015179 5.282156 10.387289 24 6 0 2.268707 5.360208 9.011602 25 6 0 1.328074 5.933212 8.170885 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289434 1.978298 28 6 0 1.299918 9.719916 0.665793 29 6 0 0.336112 10.505726 0.054413 30 6 0 -0.782376 10.869069 0.796877 31 6 0 -0.895019 10.438602 2.108455 32 1 0 4.000058 11.862252 6.079879 33 1 0 0.813334 12.606007 3.508322 34 1 0 0.898009 7.979859 5.329454 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733961 7.069996 8.957307 37 1 0 -1.029290 6.766947 10.479607 38 1 0 0.623729 5.734114 11.974936 39 1 0 3.197105 4.969597 8.608864 40 1 0 1.518939 5.987341 7.104957 41 1 0 1.958302 8.675425 2.423415 42 1 0 0.459680 10.823438 -0.974743 43 1 0 -1.569167 11.481949 0.371104 44 1 0 -0.941530 11.084427 4.839189 45 1 0 -0.251353 10.109634 6.148701 46 1 0 -0.485230 6.498886 3.638144 47 1 0 -2.260581 6.517141 3.635748 48 1 0 -1.365659 7.427279 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441368 3.879134 5.595349 2.844234 0.000000 6 N 5.931135 5.179598 6.185633 3.081492 1.348542 7 N 7.626777 5.319688 5.638885 4.495581 2.190270 8 N 2.553703 5.260916 7.401914 2.757513 4.375117 9 N 9.342813 12.683437 13.136012 9.004238 10.161626 10 C 7.211561 5.837955 6.160117 4.060434 2.081023 11 C 6.590680 4.012590 5.246206 3.808517 1.344526 12 C 4.083921 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068424 5.337583 19 C 8.183175 11.567613 12.236951 7.970271 9.162795 20 C 3.979680 7.629904 9.467247 4.744796 6.048233 21 C 4.695256 8.721894 10.824804 6.068993 7.046752 22 C 6.069253 9.946383 11.620119 6.954992 7.955348 23 C 6.759236 10.210644 11.198856 6.757184 7.996311 24 C 6.292592 9.301333 9.893110 5.599199 7.131907 25 C 4.977815 7.982391 8.956510 4.461223 6.108802 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607705 4.795986 4.704847 31 C 5.602150 1.352677 4.066154 3.684582 3.675061 32 H 7.998874 6.913073 6.802000 4.783998 3.123128 33 H 6.772051 3.405006 5.057139 4.299326 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240123 35 H 2.843548 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244468 10.599507 6.036869 6.843445 37 H 4.419114 8.734592 11.356709 6.573218 7.301697 38 H 6.765921 10.809666 12.669695 7.977307 8.806473 39 H 7.118197 9.739932 9.729741 5.786013 7.456267 40 H 4.921996 7.361015 7.945024 3.610152 5.606965 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112085 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146852 2.310684 6.149816 3.359343 2.072134 45 H 3.494248 3.840523 6.765637 2.719266 2.043480 46 H 4.204418 4.648743 5.471400 2.622320 5.176757 47 H 3.462216 4.386515 6.569989 3.940022 5.954565 48 H 4.608832 3.468040 4.877588 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430684 0.000000 9 N 9.176261 11.265622 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952667 0.000000 11 C 2.201441 1.321496 5.663033 11.335722 2.085602 12 C 2.431676 3.599826 3.369525 10.035451 3.470145 13 C 3.293658 4.409069 2.965409 10.001796 4.286425 14 C 4.606381 5.891158 2.475592 10.044286 5.723929 15 C 5.734103 6.925355 3.169178 10.357329 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029072 8.036070 2.305424 7.756025 7.344843 18 C 5.241614 7.365607 1.377539 6.858436 6.547517 19 C 8.243682 10.390676 6.482214 1.162477 9.104958 20 C 5.630086 7.867032 2.461139 5.389752 6.853888 21 C 6.547263 8.798901 3.730689 4.829850 7.727632 22 C 7.270413 9.521163 4.875023 3.508333 8.343543 23 C 7.190210 9.401448 5.085707 2.591207 8.170262 24 C 6.363310 8.532791 4.248313 3.508909 7.344861 25 C 5.530666 7.726768 2.867739 4.831016 6.645510 26 C 4.018180 4.363532 4.421577 11.335378 4.647608 27 C 4.390455 4.473138 5.177654 11.501118 4.770122 28 C 5.474509 5.047086 6.526914 12.814299 5.615487 29 C 6.166175 5.501407 7.202037 13.905313 6.288110 30 C 5.907766 5.408302 6.683562 13.778333 6.195138 31 C 4.902541 4.858826 5.358723 12.559634 5.424322 32 H 2.100207 2.150286 6.356838 9.657830 1.081900 33 H 3.230216 2.148920 6.155736 12.279049 3.145710 34 H 3.253574 5.037692 1.905908 8.155897 4.394447 35 H 5.082959 6.123496 3.320575 10.941019 6.138318 36 H 6.898995 8.925761 3.349424 7.712843 8.199069 37 H 6.919445 9.124886 4.072023 5.633690 8.124180 38 H 8.103767 10.335392 5.833618 3.490922 9.145670 39 H 6.619592 8.676584 4.888205 3.492335 7.480527 40 H 5.115194 7.205601 2.520761 5.645366 6.206636 41 H 4.182002 4.544831 4.920312 10.692507 4.576248 42 H 7.113438 6.226758 8.275373 14.906756 7.112737 43 H 6.704644 6.077836 7.445167 14.691806 6.963967 44 H 3.259578 3.955577 4.080089 10.965193 4.116275 45 H 2.520675 4.186071 2.760389 9.208962 3.749305 46 H 5.634810 6.959336 2.985566 9.629304 6.662747 47 H 6.634123 7.914804 3.468624 10.540032 7.738633 48 H 6.076927 6.932235 4.175811 11.318465 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811628 3.912248 4.669272 18 C 6.669371 4.379720 4.263889 3.667465 4.342958 19 C 10.374381 8.959090 8.918764 8.913597 9.256463 20 C 7.386079 5.359539 5.276006 4.929745 5.473942 21 C 8.379325 6.405352 6.522845 6.142215 6.763196 22 C 9.258781 7.483817 7.588429 7.339774 7.878745 23 C 9.256609 7.670932 7.620008 7.537296 7.927649 24 C 8.367691 6.824725 6.587848 6.593389 6.867907 25 C 7.390065 5.626433 5.332691 5.231829 5.558178 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619725 3.661322 28 C 4.385304 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093113 30 C 4.351682 4.392881 3.848360 4.420315 4.634222 31 C 3.660688 3.108404 2.562015 3.123685 3.613643 32 H 3.130593 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585424 4.860583 5.904296 34 H 4.396942 2.661720 1.921873 2.470147 3.062148 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740521 5.870914 4.948538 5.668866 37 H 8.625109 6.561821 6.816845 6.309129 7.040329 38 H 10.098473 8.346832 8.551288 8.271045 8.857025 39 H 8.614810 7.279907 6.928062 7.069140 7.210628 40 H 6.836946 5.136339 4.614033 4.607219 4.787261 41 H 4.018383 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172662 6.057207 43 H 4.997030 5.073686 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868263 7.229989 6.544776 10.512209 7.359940 28 C 6.122604 8.522773 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897838 9.538791 30 C 5.869168 8.214630 7.958928 12.719613 9.088174 31 C 4.527882 6.852952 6.606900 11.479988 7.760443 32 H 6.768055 7.946498 7.060652 8.903957 7.156896 33 H 5.721277 7.616421 7.214051 11.287641 8.079036 34 H 2.423391 4.170881 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050814 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662088 13.614939 9.866108 44 H 3.376798 5.133232 5.001459 9.872552 6.121830 45 H 2.554159 3.920931 3.532029 8.118912 4.475622 46 H 2.763857 4.791735 4.182524 8.565535 5.078161 47 H 2.689343 4.480397 4.393030 9.430196 5.579028 48 H 3.434342 5.703699 5.399232 10.233814 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021979 7.912637 6.702631 27 C 8.693317 9.599912 9.351897 8.128948 7.045050 28 C 10.076077 10.982818 10.710406 9.465629 8.406327 29 C 10.839067 11.845457 11.699285 10.509163 9.368510 30 C 10.323063 11.429475 11.446218 10.350767 9.121003 31 C 8.969710 10.100030 10.178275 9.135245 7.873611 32 H 7.940024 8.388809 8.111176 7.339561 6.831202 33 H 9.098696 10.063259 10.119457 9.214435 8.156633 34 H 5.101079 5.995406 5.840151 4.722245 3.528095 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036098 8.656835 7.381817 6.399245 42 H 11.916356 12.911696 12.736607 11.525908 10.407255 43 H 11.054644 12.213259 12.312958 11.263357 10.000954 44 H 7.088659 8.245748 8.555109 7.776975 6.541125 45 H 5.419273 6.517961 6.812293 6.091301 4.901665 46 H 6.433245 7.420238 7.299550 6.144494 4.914651 47 H 6.774059 7.930407 8.086447 7.124097 5.812649 48 H 7.825994 8.928263 8.927690 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418153 7.181288 7.195012 33 H 3.148034 3.671382 4.079982 4.070431 3.593770 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335461 9.140018 10.509813 11.159186 10.518728 38 H 10.049607 10.624901 12.010020 12.843281 12.381192 39 H 8.134118 8.165321 9.447605 10.583602 10.567270 40 H 5.881380 6.107186 7.446000 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187457 3.923789 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025815 4.972418 0.000000 35 H 2.829447 7.117593 4.766482 3.474616 0.000000 36 H 7.850859 8.751703 8.539447 5.213480 5.205135 37 H 9.141951 8.403218 9.278399 5.631137 6.814883 38 H 11.035681 9.149064 10.906073 7.020045 8.938927 39 H 9.429254 7.385743 9.487500 5.010195 8.078585 40 H 7.113786 6.459204 7.565739 2.740090 5.624276 41 H 3.368892 5.262544 4.235263 3.170662 4.520358 42 H 3.389605 7.961225 4.837406 6.929718 6.060475 43 H 2.135752 7.984423 4.096578 6.552621 4.572643 44 H 2.806450 5.153990 2.676931 3.641786 2.557002 45 H 4.104403 4.599011 3.786428 2.555022 3.024794 46 H 4.246086 7.405780 6.245002 2.639538 3.062179 47 H 4.424392 8.587176 6.821985 3.871030 2.512282 48 H 3.062546 7.870449 5.725239 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801717 10.082855 7.316255 5.416242 42 H 11.087529 12.242315 13.914825 11.558828 9.475834 43 H 9.723424 11.167119 13.133748 11.532076 9.223443 44 H 6.023899 7.103706 9.055097 8.290350 6.096548 45 H 4.826076 5.525892 7.338662 6.660649 4.587118 46 H 5.803141 6.868294 8.444925 6.372313 4.036974 47 H 5.371101 6.958224 8.858580 7.544078 5.157603 48 H 6.700431 8.105740 9.917374 8.081587 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056352 4.762132 4.403986 47 H 4.891514 6.870273 5.982080 4.903903 4.822648 48 H 3.550609 5.129079 4.542021 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600650642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000031 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2461 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000065 0.000000623 0.000000175 2 9 0.000000309 0.000001064 0.000000635 3 9 -0.000000339 0.000000501 -0.000000029 4 8 -0.000000094 0.000000024 -0.000000177 5 7 0.000000679 -0.000000094 0.000000342 6 7 0.000000709 -0.000000567 0.000000382 7 7 0.000000831 -0.000000435 0.000000477 8 7 -0.000000186 0.000000038 0.000000031 9 7 -0.000000357 -0.000002091 -0.000001035 10 6 0.000000786 -0.000000746 0.000000299 11 6 0.000000848 0.000000044 0.000000593 12 6 0.000000455 0.000000087 0.000000378 13 6 0.000000063 0.000000331 0.000000208 14 6 -0.000000113 0.000000644 0.000000144 15 6 -0.000000558 0.000000738 -0.000000086 16 6 -0.000000200 0.000000357 -0.000000052 17 6 0.000000063 0.000000175 -0.000000072 18 6 -0.000000155 -0.000000255 -0.000000021 19 6 -0.000000652 -0.000001566 -0.000001177 20 6 -0.000000229 -0.000000485 -0.000000375 21 6 -0.000000095 -0.000000736 -0.000000411 22 6 0.000000024 -0.000001149 -0.000000583 23 6 -0.000000280 -0.000001344 -0.000000699 24 6 -0.000000503 -0.000001161 -0.000000654 25 6 -0.000000338 -0.000000768 -0.000000489 26 6 -0.000000002 0.000000561 0.000000270 27 6 -0.000000046 0.000000399 -0.000000025 28 6 -0.000000179 0.000000645 0.000000106 29 6 -0.000000042 0.000000987 0.000000390 30 6 0.000000179 0.000001114 0.000000494 31 6 0.000000072 0.000000995 0.000000407 32 1 0.000000896 -0.000001027 0.000000256 33 1 0.000000826 0.000000230 0.000000721 34 1 -0.000000224 -0.000000106 -0.000000084 35 1 -0.000000004 0.000000900 0.000000329 36 1 0.000000007 0.000000141 0.000000036 37 1 0.000000049 -0.000000537 -0.000000185 38 1 -0.000000063 -0.000001226 -0.000000553 39 1 -0.000000628 -0.000001292 -0.000000916 40 1 -0.000000496 -0.000000627 -0.000000583 41 1 -0.000000250 0.000000145 -0.000000120 42 1 -0.000000046 0.000001135 0.000000425 43 1 0.000000255 0.000001391 0.000000736 44 1 0.000000574 0.000000423 0.000000557 45 1 0.000000453 0.000000024 0.000000382 46 1 -0.000000676 0.000000535 -0.000000291 47 1 -0.000000685 0.000000971 -0.000000119 48 1 -0.000000570 0.000000989 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 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 0.000000241 RMS 0.000000053 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 4.55D-12 DEPred=-9.44D-12 R=-4.82D-01 Trust test=-4.82D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 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 --- 0.00179 0.00290 0.00323 0.00412 0.00644 Eigenvalues --- 0.00808 0.00960 0.01142 0.01355 0.01632 Eigenvalues --- 0.01805 0.01913 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02193 Eigenvalues --- 0.02195 0.02210 0.02219 0.02224 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02423 Eigenvalues --- 0.02494 0.02509 0.03248 0.04630 0.04675 Eigenvalues --- 0.04969 0.05138 0.05449 0.05552 0.05595 Eigenvalues --- 0.05807 0.05960 0.06701 0.06872 0.07252 Eigenvalues --- 0.07442 0.08566 0.08600 0.09796 0.12713 Eigenvalues --- 0.14960 0.15566 0.15763 0.15886 0.15961 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16017 0.16064 0.16161 0.16827 0.18371 Eigenvalues --- 0.18959 0.19468 0.20713 0.22021 0.22203 Eigenvalues --- 0.22502 0.22908 0.23283 0.23395 0.23971 Eigenvalues --- 0.24459 0.24687 0.24898 0.24935 0.25032 Eigenvalues --- 0.25165 0.25276 0.25796 0.25988 0.27541 Eigenvalues --- 0.27763 0.29457 0.29792 0.30667 0.31459 Eigenvalues --- 0.32810 0.33695 0.34455 0.34509 0.34552 Eigenvalues --- 0.34678 0.34782 0.34821 0.35330 0.35388 Eigenvalues --- 0.35419 0.35481 0.35491 0.35501 0.35585 Eigenvalues --- 0.35748 0.35875 0.35977 0.36562 0.36885 Eigenvalues --- 0.40262 0.40366 0.40938 0.41889 0.42444 Eigenvalues --- 0.42998 0.44539 0.45511 0.46082 0.46737 Eigenvalues --- 0.46883 0.46961 0.47583 0.47772 0.48103 Eigenvalues --- 0.48340 0.48866 0.49372 0.51618 0.52299 Eigenvalues --- 0.52875 0.54001 0.54712 0.56626 0.59597 Eigenvalues --- 0.62822 0.68275 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.42274858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78600497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00000 -0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56080 D15 2.57680 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60479 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92748 0.00000 0.00000 0.00001 0.00001 0.92749 D31 3.04364 -0.00000 0.00000 0.00001 0.00001 3.04365 D32 -1.12596 0.00000 0.00000 0.00001 0.00001 -1.12595 D33 3.05582 0.00000 0.00000 0.00001 0.00001 3.05583 D34 -1.11120 -0.00000 0.00000 0.00001 0.00001 -1.11120 D35 1.00238 0.00000 0.00000 0.00001 0.00001 1.00239 D36 -1.13903 0.00000 0.00000 0.00001 0.00001 -1.13902 D37 0.97713 -0.00000 0.00000 0.00001 0.00001 0.97714 D38 3.09071 0.00000 0.00000 0.00001 0.00001 3.09072 D39 -1.05427 -0.00000 0.00000 0.00000 0.00000 -1.05426 D40 1.07404 0.00000 0.00000 0.00000 0.00000 1.07404 D41 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D42 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D43 -1.03632 0.00000 0.00000 0.00000 0.00000 -1.03632 D44 1.02805 -0.00000 0.00000 0.00000 0.00000 1.02806 D45 1.01238 0.00000 0.00000 0.00000 0.00000 1.01238 D46 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D47 -1.07813 -0.00000 0.00000 0.00000 0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13038 0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00001 -0.00001 2.36322 D64 -0.80572 -0.00000 0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77097 -0.00000 0.00000 -0.00001 -0.00001 -1.77098 D66 1.34327 0.00000 0.00000 -0.00000 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3.13966 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.231759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976604 6.695384 2 9 0 -1.994763 10.815126 2.800209 3 9 0 2.387006 9.360166 -0.036051 4 8 0 1.081040 8.426393 4.479609 5 7 0 1.111813 11.204078 5.090522 6 7 0 2.122453 10.931594 5.940771 7 7 0 2.691227 12.623099 4.552827 8 7 0 -0.489713 7.380861 6.490449 9 7 0 3.765516 4.212385 11.970407 10 6 0 3.042664 11.807313 5.578966 11 6 0 1.467934 12.209534 4.271993 12 6 0 -0.110357 10.433922 5.116191 13 6 0 -0.055255 9.193678 4.184243 14 6 0 -1.352892 8.342832 4.379031 15 6 0 -1.366117 7.118927 3.456146 16 6 0 -1.476020 7.894185 5.808469 17 6 0 -2.183960 7.277353 8.050512 18 6 0 -0.864687 7.031794 7.769183 19 6 0 2.980420 4.692454 11.260118 20 6 0 0.122881 6.437195 8.679383 21 6 0 -0.115363 6.360347 10.059260 22 6 0 0.815484 5.786706 10.908700 23 6 0 2.015176 5.282153 10.387290 24 6 0 2.268678 5.360143 9.011595 25 6 0 1.328047 5.933147 8.170876 26 6 0 0.068981 9.646647 2.734865 27 6 0 1.185383 9.289442 1.978300 28 6 0 1.299928 9.719931 0.665798 29 6 0 0.336121 10.505740 0.054419 30 6 0 -0.782370 10.869075 0.796881 31 6 0 -0.895016 10.438602 2.108456 32 1 0 4.000050 11.862267 6.079865 33 1 0 0.813291 12.606032 3.508354 34 1 0 0.898012 7.979851 5.329451 35 1 0 -2.211511 8.977288 4.142461 36 1 0 -2.733955 7.069999 8.957306 37 1 0 -1.029237 6.767060 10.479615 38 1 0 0.623778 5.734224 11.974951 39 1 0 3.197053 4.969482 8.608853 40 1 0 1.518891 5.987230 7.104942 41 1 0 1.958311 8.675434 2.423416 42 1 0 0.459691 10.823458 -0.974736 43 1 0 -1.569162 11.481955 0.371109 44 1 0 -0.941539 11.084410 4.839196 45 1 0 -0.251352 10.109618 6.148704 46 1 0 -0.485220 6.498877 3.638137 47 1 0 -2.260571 6.517130 3.635735 48 1 0 -1.365646 7.427271 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916295 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441358 3.879128 5.595345 2.844239 0.000000 6 N 5.931133 5.179591 6.185610 3.081488 1.348542 7 N 7.626764 5.319675 5.638891 4.495598 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375120 9 N 9.342811 12.683436 13.136019 9.004240 10.161631 10 C 7.211557 5.837945 6.160100 4.060440 2.081023 11 C 6.590664 4.012579 5.246221 3.808536 1.344526 12 C 4.083908 3.009996 5.825408 2.419677 1.444818 13 C 4.031217 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002818 5.874927 2.437443 3.842879 15 C 3.712553 3.806223 5.595045 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333823 9.519682 4.973114 5.919699 18 C 2.540641 6.346761 8.770206 4.068422 5.337578 19 C 8.183173 11.567611 12.236957 7.970273 9.162798 20 C 3.979680 7.629901 9.467250 4.744795 6.048230 21 C 4.695257 8.721870 10.824790 6.068973 7.046705 22 C 6.069254 9.946362 11.620107 6.954975 7.955308 23 C 6.759235 10.210642 11.198861 6.757185 7.996313 24 C 6.292590 9.301349 9.893134 5.599221 7.131952 25 C 4.977813 7.982409 8.956534 4.461248 6.108850 26 C 5.260862 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835364 3.614983 2.350884 4.945796 5.143122 30 C 6.922453 2.342249 3.607704 4.795986 4.704839 31 C 5.602146 1.352678 4.066154 3.684582 3.675055 32 H 7.998873 6.913063 6.801974 4.784001 3.123128 33 H 6.772027 3.404994 5.057177 4.299350 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240129 35 H 2.843546 2.286103 6.225184 3.355301 4.111191 36 H 2.447727 7.244461 10.599508 6.036866 6.843432 37 H 4.419116 8.734550 11.356679 6.573182 7.301613 38 H 6.765923 10.809635 12.669672 7.977281 8.806409 39 H 7.118194 9.739962 9.729782 5.786052 7.456344 40 H 4.921991 7.361051 7.945068 3.610208 5.607059 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112077 43 H 7.364161 2.554667 4.507664 5.765397 5.434860 44 H 4.146831 2.310685 6.149819 3.359343 2.072134 45 H 3.494237 3.840527 6.765635 2.719263 2.043480 46 H 4.204424 4.648747 5.471410 2.622320 5.176761 47 H 3.462226 4.386517 6.569996 3.940022 5.954567 48 H 4.608837 3.468045 4.877594 3.358108 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430694 0.000000 9 N 9.176271 11.265643 7.627329 0.000000 10 C 1.320823 1.357194 5.736024 9.952687 0.000000 11 C 2.201441 1.321495 5.663039 11.335734 2.085602 12 C 2.431677 3.599826 3.369522 10.035447 3.470145 13 C 3.293653 4.409075 2.965408 10.001796 4.286425 14 C 4.606381 5.891162 2.475592 10.044287 5.723931 15 C 5.734101 6.925364 3.169178 10.357330 6.776775 16 C 4.710877 6.426913 1.304377 8.888129 5.981952 17 C 6.029070 8.036059 2.305424 7.756022 7.344840 18 C 5.241616 7.365607 1.377539 6.858435 6.547521 19 C 8.243691 10.390694 6.482214 1.162477 9.104976 20 C 5.630089 7.867037 2.461139 5.389750 6.853895 21 C 6.547219 8.798853 3.730683 4.829849 7.727588 22 C 7.270376 9.521124 4.875019 3.508333 8.343507 23 C 7.190217 9.401462 5.085707 2.591207 8.170277 24 C 6.363365 8.532860 4.248317 3.508909 7.344930 25 C 5.530725 7.726836 2.867745 4.831016 6.645580 26 C 4.018167 4.363534 4.421577 11.335379 4.647599 27 C 4.390437 4.473145 5.177656 11.501122 4.770111 28 C 5.474487 5.047088 6.526916 12.814304 5.615471 29 C 6.166155 5.501401 7.202038 13.905317 6.288091 30 C 5.907750 5.408291 6.683563 13.778334 6.195121 31 C 4.902529 4.858818 5.358723 12.559634 5.424309 32 H 2.100207 2.150286 6.356850 9.657856 1.081900 33 H 3.230217 2.148920 6.155739 12.279059 3.145710 34 H 3.253575 5.037709 1.905909 8.155899 4.394457 35 H 5.082959 6.123494 3.320575 10.941019 6.138317 36 H 6.898992 8.925746 3.349423 7.712837 8.199064 37 H 6.919364 9.124794 4.072012 5.633691 8.124093 38 H 8.103704 10.335321 5.833612 3.490921 9.145602 39 H 6.619683 8.676697 4.888213 3.492334 7.480641 40 H 5.115302 7.205721 2.520773 5.645366 6.206759 41 H 4.181983 4.544846 4.920315 10.692513 4.576242 42 H 7.113417 6.226750 8.275375 14.906760 7.112716 43 H 6.704630 6.077820 7.445167 14.691806 6.963949 44 H 3.259581 3.955573 4.080081 10.965184 4.116275 45 H 2.520681 4.186070 2.760384 9.208953 3.749308 46 H 5.634808 6.959351 2.985565 9.629305 6.662753 47 H 6.634123 7.914810 3.468626 10.540035 7.738636 48 H 6.076921 6.932242 4.175811 11.318466 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883173 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965560 2.519001 1.503242 2.479219 17 C 7.206937 4.782676 4.811623 3.912249 4.669279 18 C 6.669366 4.379709 4.263886 3.667465 4.342962 19 C 10.374391 8.959084 8.918764 8.913597 9.256465 20 C 7.386078 5.359530 5.276003 4.929745 5.473946 21 C 8.379276 6.405308 6.522821 6.142209 6.763205 22 C 9.258741 7.483779 7.588410 7.339769 7.878754 23 C 9.256616 7.670925 7.620007 7.537295 7.927651 24 C 8.367746 6.824750 6.587866 6.593395 6.867902 25 C 7.390120 5.626462 5.332713 5.231836 5.558172 26 C 3.299730 2.514494 1.523586 2.534747 2.994850 27 C 3.723949 3.582616 2.532694 3.619727 3.661327 28 C 4.385316 4.722784 3.806957 4.766755 4.653929 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420317 4.634227 31 C 3.660686 3.108404 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585437 4.860587 5.904310 34 H 4.396958 2.661719 1.921872 2.470147 3.062147 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125444 5.740505 5.870909 4.948539 5.668874 37 H 8.625019 6.561748 6.816804 6.309116 7.040342 38 H 10.098405 8.346777 8.551259 8.271037 8.857038 39 H 8.614903 7.279955 6.928095 7.069150 7.210618 40 H 6.837050 5.136404 4.614079 4.607232 4.787245 41 H 4.018404 3.823965 2.724617 3.859938 3.813275 42 H 5.519595 6.129933 5.434742 6.172664 6.057214 43 H 4.997021 5.073686 4.697672 5.095518 5.347401 44 H 2.719040 1.091203 2.188454 2.810199 4.221156 45 H 3.299641 1.091392 2.176351 2.732520 4.175740 46 H 6.068623 4.220159 2.782994 2.168398 1.092503 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236869 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772238 2.451087 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942202 3.762444 2.451171 2.423809 25 C 4.158056 3.762389 2.485250 3.716594 1.401809 26 C 3.860725 6.240625 5.749223 10.281073 6.755797 27 C 4.868265 7.229988 6.544776 10.512212 7.359941 28 C 6.122606 8.522773 7.897451 11.846485 8.739528 29 C 6.573672 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214626 7.958926 12.719614 9.088173 31 C 4.527882 6.852948 6.606897 11.479988 7.760441 32 H 6.768062 7.946500 7.060661 8.903981 7.156908 33 H 5.721274 7.616399 7.214043 11.287649 8.079032 34 H 2.423391 4.170879 3.155664 7.093393 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603767 2.939250 37 H 4.825933 2.737577 2.728296 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183336 5.881608 4.632052 2.674488 3.407299 40 H 3.779789 4.033562 2.685847 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638029 10.050813 9.622204 13.915277 10.609182 43 H 6.515033 8.776667 8.662086 13.614939 9.866105 44 H 3.376788 5.133210 5.001443 9.872543 6.121816 45 H 2.554156 3.920915 3.532015 8.118902 4.475609 46 H 2.763857 4.791742 4.182528 8.565536 5.078164 47 H 2.689344 4.480409 4.393036 9.430198 5.579034 48 H 3.434342 5.703705 5.399235 10.233814 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029977 9.070171 9.021979 7.912657 6.702653 27 C 8.693299 9.599897 9.351900 8.128971 7.045074 28 C 10.076060 10.982804 10.710409 9.465652 8.406350 29 C 10.839048 11.845441 11.699287 10.509184 9.368532 30 C 10.323042 11.429458 11.446219 10.350786 9.121023 31 C 8.969688 10.100011 10.178274 9.135263 7.873631 32 H 7.939983 8.388775 8.111198 7.339639 6.831279 33 H 9.098646 10.063217 10.119461 9.214485 8.156683 34 H 5.101061 5.995391 5.840152 4.722265 3.528119 35 H 6.800789 8.069975 8.397428 7.540842 6.166311 36 H 2.928298 4.248917 5.272144 5.287049 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244141 9.036086 8.656840 7.381842 6.399271 42 H 11.916338 12.911681 12.736610 11.525930 10.407276 43 H 11.054623 12.213240 12.312957 11.263375 10.000973 44 H 7.088611 8.245706 8.555098 7.776995 6.541148 45 H 5.419223 6.517919 6.812281 6.091323 4.901692 46 H 6.433257 7.420249 7.299552 6.144487 4.914642 47 H 6.774081 7.930426 8.086450 7.124085 5.812635 48 H 7.826001 8.928269 8.927691 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617054 5.600412 6.418130 7.181263 7.194991 33 H 3.148054 3.671415 4.080015 4.070453 3.593779 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294816 8.306242 9.593928 10.024523 9.210548 37 H 8.335422 9.139984 10.509779 11.159150 10.518689 38 H 10.049579 10.624876 12.009995 12.843254 12.381163 39 H 8.134153 8.165360 9.447644 10.583639 10.567304 40 H 5.881424 6.107232 7.446044 8.457289 8.301798 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986117 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321370 3.651469 4.732520 5.438068 5.221079 47 H 4.004031 4.723072 5.635212 5.956311 5.402185 48 H 2.662848 3.187461 3.923795 4.232187 3.844647 31 32 33 34 35 31 C 0.000000 32 H 6.462242 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025824 4.972436 0.000000 35 H 2.829447 7.117593 4.766477 3.474616 0.000000 36 H 7.850854 8.751703 8.539420 5.213477 5.205135 37 H 9.141911 8.403133 9.278307 5.631105 6.814867 38 H 11.035652 9.148997 10.906004 7.020022 8.938916 39 H 9.429287 7.385869 9.487587 5.010228 8.078597 40 H 7.113826 6.459333 7.565835 2.740146 5.624290 41 H 3.368893 5.262530 4.235300 3.170663 4.520359 42 H 3.389605 7.961197 4.837427 6.929718 6.060475 43 H 2.135752 7.984401 4.096577 6.552621 4.572643 44 H 2.806452 5.153990 2.676920 3.641783 2.556997 45 H 4.104404 4.599014 3.786423 2.555019 3.024799 46 H 4.246091 7.405784 6.245024 2.639537 3.062179 47 H 4.424394 8.587179 6.821993 3.871030 2.512281 48 H 3.062551 7.870445 5.725255 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305485 0.000000 38 H 4.707955 2.456672 0.000000 39 H 6.301622 4.959089 4.305484 0.000000 40 H 4.763438 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801686 10.082832 7.316296 5.416291 42 H 11.087528 12.242280 13.914798 11.558865 9.475874 43 H 9.723419 11.167079 13.133718 11.532109 9.223480 44 H 6.023876 7.103628 9.055037 8.290392 6.096603 45 H 4.826058 5.525811 7.338601 6.660692 4.587181 46 H 5.803149 6.868311 8.444941 6.372299 4.036951 47 H 5.371114 6.958257 8.858607 7.544055 5.157569 48 H 6.700438 8.105749 9.917383 8.081580 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562594 7.194341 6.082807 1.772397 0.000000 46 H 3.490529 6.393235 6.056358 4.762130 4.403986 47 H 4.891519 6.870279 5.982083 4.903898 4.822649 48 H 3.550612 5.129086 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599344951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000043 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000057 0.000000517 0.000000331 2 9 0.000000372 0.000001032 0.000000614 3 9 -0.000000260 0.000000466 -0.000000102 4 8 -0.000000073 -0.000000057 -0.000000164 5 7 0.000000535 -0.000000152 0.000000472 6 7 0.000000565 -0.000000415 0.000000237 7 7 0.000001119 -0.000000393 0.000000528 8 7 -0.000000176 -0.000000014 -0.000000379 9 7 -0.000000540 -0.000001982 -0.000001204 10 6 0.000000842 -0.000000722 0.000000319 11 6 0.000000679 -0.000000240 0.000000622 12 6 0.000000541 0.000000197 0.000000327 13 6 0.000000033 0.000000522 0.000000070 14 6 -0.000000217 0.000000407 0.000000095 15 6 -0.000000520 0.000000900 -0.000000059 16 6 -0.000000079 0.000000477 0.000000240 17 6 -0.000000234 0.000000215 0.000000013 18 6 -0.000000132 -0.000000002 -0.000000189 19 6 -0.000000201 -0.000001817 -0.000000776 20 6 -0.000000181 -0.000000573 -0.000000404 21 6 -0.000000111 -0.000000699 -0.000000276 22 6 -0.000000236 -0.000001122 -0.000000557 23 6 -0.000000356 -0.000001315 -0.000000730 24 6 -0.000000426 -0.000001073 -0.000000800 25 6 -0.000000411 -0.000000724 -0.000000655 26 6 0.000000056 0.000000539 0.000000183 27 6 -0.000000223 0.000000425 0.000000146 28 6 -0.000000233 0.000000638 0.000000200 29 6 0.000000041 0.000000975 0.000000296 30 6 0.000000086 0.000001129 0.000000619 31 6 0.000000143 0.000000876 0.000000538 32 1 0.000000893 -0.000001017 0.000000250 33 1 0.000000827 0.000000279 0.000000662 34 1 -0.000000095 -0.000000213 -0.000000031 35 1 -0.000000021 0.000000868 0.000000327 36 1 -0.000000064 0.000000093 0.000000036 37 1 0.000000027 -0.000000613 -0.000000188 38 1 -0.000000090 -0.000001280 -0.000000533 39 1 -0.000000551 -0.000001269 -0.000000937 40 1 -0.000000450 -0.000000560 -0.000000581 41 1 -0.000000277 0.000000159 -0.000000135 42 1 -0.000000051 0.000001144 0.000000387 43 1 0.000000232 0.000001411 0.000000699 44 1 0.000000587 0.000000447 0.000000622 45 1 0.000000474 0.000000038 0.000000319 46 1 -0.000000676 0.000000547 -0.000000290 47 1 -0.000000666 0.000000976 -0.000000121 48 1 -0.000000560 0.000000970 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 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 0.000000234 RMS 0.000000062 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= 3.09D-11 DEPred=-2.23D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 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 0.00299 0.00323 0.00416 0.00663 Eigenvalues --- 0.00803 0.00954 0.01127 0.01365 0.01632 Eigenvalues --- 0.01805 0.01911 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02185 0.02193 Eigenvalues --- 0.02197 0.02211 0.02219 0.02225 0.02237 Eigenvalues --- 0.02244 0.02262 0.02270 0.02296 0.02420 Eigenvalues --- 0.02494 0.02507 0.03245 0.04623 0.04676 Eigenvalues --- 0.04927 0.05128 0.05452 0.05555 0.05596 Eigenvalues --- 0.05770 0.05942 0.06704 0.06872 0.07245 Eigenvalues --- 0.07447 0.08554 0.08596 0.09789 0.12726 Eigenvalues --- 0.15033 0.15566 0.15759 0.15859 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16018 0.16064 0.16166 0.16850 0.18263 Eigenvalues --- 0.18926 0.19443 0.20715 0.22016 0.22121 Eigenvalues --- 0.22427 0.22910 0.23288 0.23393 0.23979 Eigenvalues --- 0.24445 0.24689 0.24898 0.24932 0.25034 Eigenvalues --- 0.25163 0.25288 0.25799 0.25954 0.27607 Eigenvalues --- 0.27772 0.29467 0.29810 0.30696 0.31462 Eigenvalues --- 0.32825 0.33702 0.34450 0.34510 0.34551 Eigenvalues --- 0.34662 0.34769 0.34818 0.35330 0.35391 Eigenvalues --- 0.35419 0.35480 0.35492 0.35499 0.35593 Eigenvalues --- 0.35749 0.35882 0.35976 0.36562 0.36876 Eigenvalues --- 0.40254 0.40363 0.40960 0.41893 0.42445 Eigenvalues --- 0.43028 0.44489 0.45516 0.46002 0.46728 Eigenvalues --- 0.46906 0.46961 0.47588 0.47775 0.48105 Eigenvalues --- 0.48369 0.48922 0.49297 0.51502 0.52280 Eigenvalues --- 0.52880 0.53996 0.54686 0.56632 0.59608 Eigenvalues --- 0.62915 0.68243 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.09012012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74506640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.740899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976607 6.695390 2 9 0 -1.994764 10.815134 2.800209 3 9 0 2.386991 9.360141 -0.036058 4 8 0 1.081036 8.426398 4.479611 5 7 0 1.111824 11.204078 5.090519 6 7 0 2.122451 10.931597 5.940785 7 7 0 2.691263 12.623068 4.552815 8 7 0 -0.489715 7.380874 6.490456 9 7 0 3.765525 4.212393 11.970403 10 6 0 3.042678 11.807297 5.578974 11 6 0 1.467968 12.209512 4.271974 12 6 0 -0.110353 10.433934 5.116187 13 6 0 -0.055258 9.193686 4.184245 14 6 0 -1.352897 8.342844 4.379038 15 6 0 -1.366128 7.118938 3.456155 16 6 0 -1.476023 7.894198 5.808477 17 6 0 -2.183965 7.277351 8.050514 18 6 0 -0.864691 7.031799 7.769188 19 6 0 2.980426 4.692461 11.260115 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115394 6.360283 10.059254 22 6 0 0.815455 5.786643 10.908691 23 6 0 2.015180 5.282158 10.387288 24 6 0 2.268710 5.360214 9.011603 25 6 0 1.328076 5.933217 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289433 1.978297 28 6 0 1.299916 9.719915 0.665793 29 6 0 0.336111 10.505725 0.054413 30 6 0 -0.782376 10.869069 0.796877 31 6 0 -0.895020 10.438603 2.108455 32 1 0 4.000058 11.862249 6.079884 33 1 0 0.813340 12.606004 3.508319 34 1 0 0.898009 7.979859 5.329454 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733962 7.069994 8.957306 37 1 0 -1.029294 6.766940 10.479606 38 1 0 0.623726 5.734108 11.974935 39 1 0 3.197109 4.969607 8.608865 40 1 0 1.518943 5.987350 7.104958 41 1 0 1.958300 8.675423 2.423414 42 1 0 0.459679 10.823437 -0.974744 43 1 0 -1.569167 11.481950 0.371104 44 1 0 -0.941529 11.084429 4.839188 45 1 0 -0.251353 10.109635 6.148701 46 1 0 -0.485231 6.498887 3.638144 47 1 0 -2.260582 6.517142 3.635748 48 1 0 -1.365660 7.427280 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634464 4.241107 4.792563 0.000000 5 N 5.441370 3.879135 5.595350 2.844232 0.000000 6 N 5.931135 5.179598 6.185637 3.081492 1.348542 7 N 7.626779 5.319690 5.638885 4.495578 2.190270 8 N 2.553703 5.260916 7.401913 2.757513 4.375116 9 N 9.342813 12.683436 13.136010 9.004236 10.161623 10 C 7.211562 5.837957 6.160121 4.060433 2.081023 11 C 6.590683 4.012592 5.246204 3.808514 1.344526 12 C 4.083923 3.009995 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842879 15 C 3.712546 3.806220 5.595037 2.957284 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333831 9.519680 4.973117 5.919712 18 C 2.540641 6.346766 8.770204 4.068424 5.337583 19 C 8.183175 11.567612 12.236949 7.970270 9.162791 20 C 3.979680 7.629904 9.467246 4.744795 6.048232 21 C 4.695256 8.721895 10.824805 6.068994 7.046754 22 C 6.069253 9.946383 11.620119 6.954992 7.955348 23 C 6.759236 10.210644 11.198855 6.757183 7.996309 24 C 6.292593 9.301331 9.893107 5.599196 7.131902 25 C 4.977815 7.982390 8.956508 4.461221 6.108797 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654750 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945795 5.143130 30 C 6.922457 2.342249 3.607705 4.795986 4.704848 31 C 5.602151 1.352677 4.066154 3.684582 3.675062 32 H 7.998873 6.913075 6.802005 4.783997 3.123128 33 H 6.772055 3.405008 5.057135 4.299322 2.134911 34 H 4.096911 4.775353 5.736808 0.977307 3.240122 35 H 2.843548 2.286104 6.225183 3.355301 4.111193 36 H 2.447725 7.244469 10.599506 6.036870 6.843447 37 H 4.419114 8.734595 11.356711 6.573221 7.301701 38 H 6.765921 10.809668 12.669695 7.977308 8.806475 39 H 7.118197 9.739929 9.729737 5.786010 7.456259 40 H 4.921996 7.361012 7.945020 3.610148 5.606957 41 H 6.555301 4.510770 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595554 5.990148 6.112086 43 H 7.364166 2.554668 4.507664 5.765397 5.434869 44 H 4.146855 2.310684 6.149816 3.359343 2.072135 45 H 3.494250 3.840522 6.765637 2.719266 2.043479 46 H 4.204417 4.648743 5.471398 2.622320 5.176756 47 H 3.462214 4.386515 6.569988 3.940022 5.954565 48 H 4.608831 3.468040 4.877587 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176256 11.265615 7.627329 0.000000 10 C 1.320823 1.357194 5.736011 9.952659 0.000000 11 C 2.201441 1.321496 5.663032 11.335717 2.085602 12 C 2.431676 3.599827 3.369525 10.035450 3.470145 13 C 3.293658 4.409068 2.965409 10.001795 4.286425 14 C 4.606381 5.891158 2.475592 10.044286 5.723929 15 C 5.734103 6.925354 3.169179 10.357329 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029071 8.036071 2.305424 7.756025 7.344843 18 C 5.241612 7.365606 1.377539 6.858436 6.547514 19 C 8.243677 10.390669 6.482214 1.162477 9.104951 20 C 5.630084 7.867030 2.461139 5.389751 6.853884 21 C 6.547263 8.798901 3.730689 4.829850 7.727631 22 C 7.270412 9.521162 4.875023 3.508333 8.343542 23 C 7.190206 9.401443 5.085707 2.591207 8.170256 24 C 6.363303 8.532782 4.248312 3.508909 7.344851 25 C 5.530659 7.726760 2.867738 4.831016 6.645501 26 C 4.018182 4.363532 4.421576 11.335377 4.647609 27 C 4.390458 4.473138 5.177653 11.501116 4.770125 28 C 5.474512 5.047087 6.526913 12.814297 5.615491 29 C 6.166178 5.501409 7.202036 13.905312 6.288113 30 C 5.907768 5.408304 6.683562 13.778331 6.195141 31 C 4.902543 4.858828 5.358723 12.559632 5.424324 32 H 2.100207 2.150286 6.356835 9.657821 1.081900 33 H 3.230216 2.148920 6.155735 12.279045 3.145710 34 H 3.253574 5.037689 1.905908 8.155896 4.394445 35 H 5.082959 6.123497 3.320575 10.941019 6.138319 36 H 6.898995 8.925763 3.349424 7.712843 8.199069 37 H 6.919448 9.124890 4.072024 5.633690 8.124183 38 H 8.103767 10.335393 5.833618 3.490922 9.145670 39 H 6.619582 8.676571 4.888204 3.492335 7.480515 40 H 5.115184 7.205590 2.520760 5.645366 6.206624 41 H 4.182004 4.544830 4.920312 10.692506 4.576251 42 H 7.113441 6.226760 8.275373 14.906755 7.112741 43 H 6.704646 6.077839 7.445167 14.691805 6.963970 44 H 3.259578 3.955578 4.080090 10.965192 4.116275 45 H 2.520674 4.186071 2.760389 9.208962 3.749305 46 H 5.634810 6.959334 2.985566 9.629304 6.662746 47 H 6.634123 7.914803 3.468625 10.540033 7.738632 48 H 6.076927 6.932234 4.175811 11.318465 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559897 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669271 18 C 6.669371 4.379721 4.263889 3.667465 4.342958 19 C 10.374377 8.959089 8.918763 8.913597 9.256463 20 C 7.386077 5.359540 5.276006 4.929745 5.473942 21 C 8.379327 6.405354 6.522846 6.142216 6.763195 22 C 9.258782 7.483819 7.588430 7.339775 7.878744 23 C 9.256605 7.670932 7.620007 7.537295 7.927649 24 C 8.367684 6.824722 6.587846 6.593389 6.867907 25 C 7.390058 5.626430 5.332689 5.231829 5.558179 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582617 2.532694 3.619725 3.661321 28 C 4.385303 4.722785 3.806957 4.766753 4.653922 29 C 4.687410 5.081933 4.350877 5.121834 5.093112 30 C 4.351682 4.392881 3.848360 4.420315 4.634222 31 C 3.660689 3.108404 2.562015 3.123684 3.613643 32 H 3.130593 4.456936 5.211551 6.628214 7.627510 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396940 2.661721 1.921873 2.470147 3.062148 35 H 4.899239 2.735833 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668865 37 H 8.625114 6.561826 6.816848 6.309130 7.040328 38 H 10.098476 8.346835 8.551290 8.271046 8.857025 39 H 8.614800 7.279902 6.928059 7.069139 7.210629 40 H 6.836936 5.136334 4.614029 4.607218 4.787263 41 H 4.018380 3.823966 2.724617 3.859936 3.813269 42 H 5.519592 6.129934 5.434741 6.172662 6.057207 43 H 4.997032 5.073686 4.697672 5.095517 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281071 6.755798 27 C 4.868263 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522773 7.897450 11.846479 8.739526 29 C 6.573671 8.983920 8.545632 12.897837 9.538790 30 C 5.869168 8.214630 7.958928 12.719612 9.088174 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768053 7.946497 7.060650 8.903948 7.156891 33 H 5.721278 7.616424 7.214052 11.287637 8.079036 34 H 2.423391 4.170881 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183330 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746590 6.893156 42 H 7.638027 10.050814 9.622204 13.915273 10.609181 43 H 6.515034 8.776672 8.662089 13.614938 9.866107 44 H 3.376799 5.133235 5.001461 9.872552 6.121832 45 H 2.554159 3.920933 3.532030 8.118912 4.475623 46 H 2.763857 4.791734 4.182524 8.565535 5.078160 47 H 2.689343 4.480396 4.393029 9.430196 5.579028 48 H 3.434342 5.703698 5.399232 10.233814 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021978 7.912635 6.702629 27 C 8.693318 9.599912 9.351896 8.128946 7.045048 28 C 10.076078 10.982819 10.710405 9.465627 8.406325 29 C 10.839067 11.845457 11.699284 10.509161 9.368508 30 C 10.323064 11.429476 11.446218 10.350765 9.121001 31 C 8.969711 10.100031 10.178275 9.135243 7.873609 32 H 7.940023 8.388806 8.111169 7.339550 6.831193 33 H 9.098699 10.063260 10.119454 9.214429 8.156627 34 H 5.101080 5.995407 5.840150 4.722243 3.528092 35 H 6.800798 8.069982 8.397429 7.540835 6.166303 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656834 7.381815 6.399243 42 H 11.916357 12.911697 12.736606 11.525906 10.407253 43 H 11.054645 12.213259 12.312958 11.263355 10.000953 44 H 7.088662 8.245750 8.555109 7.776973 6.541124 45 H 5.419276 6.517964 6.812293 6.091299 4.901663 46 H 6.433244 7.420238 7.299550 6.144495 4.914652 47 H 6.774058 7.930406 8.086447 7.124098 5.812650 48 H 7.825994 8.928263 8.927690 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600432 6.418157 7.181293 7.195016 33 H 3.148031 3.671378 4.079978 4.070428 3.593769 34 H 3.193333 3.609406 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335463 9.140020 10.509815 11.159188 10.518730 38 H 10.049609 10.624902 12.010021 12.843282 12.381193 39 H 8.134114 8.165317 9.447601 10.583599 10.567266 40 H 5.881376 6.107182 7.445996 8.457245 8.301755 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321364 3.651460 4.732510 5.438059 5.221072 47 H 4.004028 4.723066 5.635205 5.956305 5.402180 48 H 2.662844 3.187456 3.923788 4.232180 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025814 4.972415 0.000000 35 H 2.829448 7.117593 4.766484 3.474617 0.000000 36 H 7.850860 8.751702 8.539451 5.213480 5.205135 37 H 9.141953 8.403220 9.278405 5.631139 6.814884 38 H 11.035683 9.149063 10.906076 7.020046 8.938927 39 H 9.429251 7.385728 9.487491 5.010191 8.078584 40 H 7.113783 6.459191 7.565730 2.740085 5.624275 41 H 3.368892 5.262547 4.235258 3.170662 4.520358 42 H 3.389605 7.961230 4.837403 6.929717 6.060475 43 H 2.135752 7.984426 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676933 3.641787 2.557003 45 H 4.104402 4.599010 3.786429 2.555023 3.024794 46 H 4.246085 7.405779 6.244999 2.639538 3.062179 47 H 4.424391 8.587175 6.821984 3.871030 2.512282 48 H 3.062546 7.870450 5.725237 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707945 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801719 10.082856 7.316251 5.416237 42 H 11.087529 12.242317 13.914826 11.558824 9.475831 43 H 9.723424 11.167121 13.133749 11.532073 9.223440 44 H 6.023902 7.103712 9.055100 8.290346 6.096544 45 H 4.826078 5.525897 7.338665 6.660645 4.587114 46 H 5.803140 6.868293 8.444924 6.372314 4.036976 47 H 5.371100 6.958222 8.858578 7.544080 5.157606 48 H 6.700430 8.105740 9.917374 8.081587 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056351 4.762133 4.403986 47 H 4.891513 6.870272 5.982080 4.903904 4.822648 48 H 3.550608 5.129078 4.542021 4.412053 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601436219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000045 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3592 1032. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000096 0.000000635 0.000000149 2 9 0.000000310 0.000001069 0.000000623 3 9 -0.000000323 0.000000503 -0.000000049 4 8 -0.000000120 0.000000035 -0.000000215 5 7 0.000000765 -0.000000006 0.000000291 6 7 0.000000694 -0.000000545 0.000000420 7 7 0.000000769 -0.000000377 0.000000362 8 7 -0.000000318 0.000000137 0.000000030 9 7 -0.000000423 -0.000002053 -0.000001095 10 6 0.000000770 -0.000000873 0.000000376 11 6 0.000000791 0.000000018 0.000000636 12 6 0.000000482 0.000000010 0.000000382 13 6 0.000000098 0.000000382 0.000000181 14 6 -0.000000120 0.000000655 0.000000168 15 6 -0.000000550 0.000000713 -0.000000095 16 6 -0.000000082 0.000000292 -0.000000074 17 6 0.000000088 0.000000199 -0.000000049 18 6 -0.000000126 -0.000000340 -0.000000041 19 6 -0.000000428 -0.000001705 -0.000000976 20 6 -0.000000234 -0.000000475 -0.000000333 21 6 -0.000000085 -0.000000747 -0.000000470 22 6 -0.000000026 -0.000001114 -0.000000578 23 6 -0.000000417 -0.000001266 -0.000000772 24 6 -0.000000515 -0.000001146 -0.000000760 25 6 -0.000000343 -0.000000757 -0.000000469 26 6 0.000000030 0.000000548 0.000000250 27 6 -0.000000090 0.000000420 -0.000000003 28 6 -0.000000185 0.000000615 0.000000167 29 6 -0.000000037 0.000001001 0.000000352 30 6 0.000000152 0.000001124 0.000000500 31 6 0.000000105 0.000000965 0.000000447 32 1 0.000000914 -0.000001009 0.000000258 33 1 0.000000857 0.000000224 0.000000747 34 1 -0.000000249 -0.000000090 -0.000000058 35 1 0.000000004 0.000000900 0.000000333 36 1 0.000000015 0.000000137 0.000000057 37 1 0.000000045 -0.000000546 -0.000000188 38 1 -0.000000051 -0.000001253 -0.000000537 39 1 -0.000000600 -0.000001293 -0.000000896 40 1 -0.000000496 -0.000000624 -0.000000570 41 1 -0.000000252 0.000000156 -0.000000133 42 1 -0.000000044 0.000001135 0.000000418 43 1 0.000000251 0.000001395 0.000000728 44 1 0.000000584 0.000000421 0.000000549 45 1 0.000000449 0.000000046 0.000000381 46 1 -0.000000692 0.000000541 -0.000000299 47 1 -0.000000696 0.000000957 -0.000000126 48 1 -0.000000574 0.000000984 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000194 RMS 0.000000051 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -2.77D-11 DEPred=-2.74D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 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 --- 0.00178 0.00293 0.00323 0.00413 0.00648 Eigenvalues --- 0.00807 0.00958 0.01137 0.01360 0.01633 Eigenvalues --- 0.01805 0.01914 0.02049 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02186 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02225 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02423 Eigenvalues --- 0.02494 0.02507 0.03248 0.04633 0.04675 Eigenvalues --- 0.04955 0.05138 0.05452 0.05553 0.05595 Eigenvalues --- 0.05803 0.05953 0.06706 0.06869 0.07254 Eigenvalues --- 0.07445 0.08567 0.08599 0.09796 0.12720 Eigenvalues --- 0.14981 0.15573 0.15763 0.15878 0.15961 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16018 0.16066 0.16165 0.16827 0.18345 Eigenvalues --- 0.18973 0.19456 0.20734 0.22020 0.22185 Eigenvalues --- 0.22464 0.22913 0.23285 0.23399 0.23975 Eigenvalues --- 0.24449 0.24686 0.24901 0.24929 0.25029 Eigenvalues --- 0.25158 0.25289 0.25798 0.25994 0.27553 Eigenvalues --- 0.27763 0.29464 0.29799 0.30675 0.31449 Eigenvalues --- 0.32810 0.33691 0.34455 0.34509 0.34552 Eigenvalues --- 0.34673 0.34771 0.34820 0.35332 0.35393 Eigenvalues --- 0.35419 0.35479 0.35491 0.35500 0.35596 Eigenvalues --- 0.35750 0.35878 0.35976 0.36567 0.36874 Eigenvalues --- 0.40259 0.40369 0.40963 0.41895 0.42445 Eigenvalues --- 0.43009 0.44517 0.45513 0.46055 0.46727 Eigenvalues --- 0.46892 0.46960 0.47588 0.47778 0.48104 Eigenvalues --- 0.48379 0.48885 0.49351 0.51564 0.52262 Eigenvalues --- 0.52834 0.53989 0.54666 0.56601 0.59611 Eigenvalues --- 0.62851 0.68257 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.10324364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78288174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.302974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976606 6.695386 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360159 -0.036054 4 8 0 1.081039 8.426394 4.479609 5 7 0 1.111817 11.204078 5.090520 6 7 0 2.122454 10.931595 5.940773 7 7 0 2.691237 12.623090 4.552822 8 7 0 -0.489713 7.380865 6.490452 9 7 0 3.765517 4.212386 11.970407 10 6 0 3.042669 11.807309 5.578967 11 6 0 1.467943 12.209528 4.271987 12 6 0 -0.110355 10.433925 5.116190 13 6 0 -0.055255 9.193680 4.184244 14 6 0 -1.352894 8.342836 4.379033 15 6 0 -1.366120 7.118930 3.456149 16 6 0 -1.476020 7.894189 5.808471 17 6 0 -2.183961 7.277353 8.050513 18 6 0 -0.864688 7.031796 7.769185 19 6 0 2.980421 4.692455 11.260118 20 6 0 0.122881 6.437196 8.679384 21 6 0 -0.115374 6.360326 10.059258 22 6 0 0.815474 5.786685 10.908698 23 6 0 2.015177 5.282154 10.387290 24 6 0 2.268688 5.360165 9.011599 25 6 0 1.328057 5.933170 8.170880 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289440 1.978299 28 6 0 1.299924 9.719926 0.665796 29 6 0 0.336117 10.505735 0.054417 30 6 0 -0.782373 10.869073 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000054 11.862262 6.079868 33 1 0 0.813304 12.606025 3.508344 34 1 0 0.898011 7.979854 5.329452 35 1 0 -2.211511 8.977292 4.142463 36 1 0 -2.733956 7.069999 8.957306 37 1 0 -1.029256 6.767021 10.479612 38 1 0 0.623760 5.734185 11.974946 39 1 0 3.197071 4.969521 8.608858 40 1 0 1.518908 5.987268 7.104948 41 1 0 1.958308 8.675431 2.423415 42 1 0 0.459686 10.823452 -0.974739 43 1 0 -1.569164 11.481953 0.371107 44 1 0 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6.333825 9.519682 4.973115 5.919702 18 C 2.540641 6.346763 8.770206 4.068423 5.337580 19 C 8.183174 11.567612 12.236957 7.970273 9.162798 20 C 3.979680 7.629902 9.467250 4.744796 6.048231 21 C 4.695256 8.721878 10.824796 6.068980 7.046722 22 C 6.069253 9.946369 11.620112 6.954981 7.955323 23 C 6.759235 10.210643 11.198861 6.757186 7.996313 24 C 6.292591 9.301344 9.893127 5.599214 7.131937 25 C 4.977814 7.982403 8.956528 4.461240 6.108834 26 C 5.260863 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704842 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998874 6.913066 6.801982 4.784000 3.123128 33 H 6.772034 3.404998 5.057165 4.299343 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036867 6.843436 37 H 4.419115 8.734564 11.356690 6.573195 7.301642 38 H 6.765922 10.809646 12.669682 7.977290 8.806432 39 H 7.118195 9.739952 9.729770 5.786040 7.456318 40 H 4.921993 7.361039 7.945054 3.610189 5.607027 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364162 2.554668 4.507664 5.765398 5.434863 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765636 2.719264 2.043480 46 H 4.204422 4.648746 5.471407 2.622320 5.176760 47 H 3.462223 4.386516 6.569994 3.940022 5.954567 48 H 4.608835 3.468043 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430690 0.000000 9 N 9.176269 11.265638 7.627330 0.000000 10 C 1.320823 1.357194 5.736020 9.952682 0.000000 11 C 2.201441 1.321495 5.663037 11.335731 2.085602 12 C 2.431676 3.599826 3.369522 10.035449 3.470145 13 C 3.293655 4.409073 2.965409 10.001797 4.286425 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925361 3.169179 10.357331 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029071 8.036063 2.305424 7.756022 7.344841 18 C 5.241616 7.365607 1.377539 6.858435 6.547520 19 C 8.243689 10.390690 6.482214 1.162477 9.104971 20 C 5.630089 7.867036 2.461140 5.389751 6.853894 21 C 6.547235 8.798871 3.730685 4.829850 7.727604 22 C 7.270390 9.521139 4.875020 3.508333 8.343521 23 C 7.190216 9.401459 5.085707 2.591207 8.170273 24 C 6.363347 8.532838 4.248316 3.508909 7.344908 25 C 5.530705 7.726813 2.867743 4.831016 6.645556 26 C 4.018171 4.363533 4.421577 11.335380 4.647602 27 C 4.390443 4.473142 5.177656 11.501122 4.770114 28 C 5.474494 5.047087 6.526915 12.814304 5.615476 29 C 6.166161 5.501402 7.202038 13.905317 6.288097 30 C 5.907755 5.408294 6.683563 13.778335 6.195126 31 C 4.902533 4.858820 5.358723 12.559635 5.424313 32 H 2.100207 2.150286 6.356847 9.657850 1.081900 33 H 3.230217 2.148920 6.155738 12.279057 3.145710 34 H 3.253575 5.037704 1.905909 8.155899 4.394454 35 H 5.082959 6.123494 3.320575 10.941019 6.138317 36 H 6.898994 8.925751 3.349423 7.712839 8.199066 37 H 6.919394 9.124826 4.072016 5.633691 8.124124 38 H 8.103727 10.335347 5.833614 3.490921 9.145627 39 H 6.619652 8.676659 4.888211 3.492334 7.480603 40 H 5.115265 7.205681 2.520770 5.645366 6.206717 41 H 4.181989 4.544840 4.920315 10.692513 4.576243 42 H 7.113424 6.226752 8.275375 14.906761 7.112723 43 H 6.704634 6.077825 7.445167 14.691807 6.963954 44 H 3.259580 3.955574 4.080083 10.965187 4.116275 45 H 2.520679 4.186070 2.760385 9.208956 3.749307 46 H 5.634809 6.959346 2.985566 9.629306 6.662751 47 H 6.634123 7.914808 3.468626 10.540034 7.738635 48 H 6.076923 6.932239 4.175811 11.318467 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669277 18 C 6.669368 4.379713 4.263887 3.667465 4.342961 19 C 10.374389 8.959087 8.918765 8.913598 9.256465 20 C 7.386078 5.359533 5.276005 4.929745 5.473945 21 C 8.379294 6.405323 6.522830 6.142211 6.763202 22 C 9.258755 7.483792 7.588417 7.339771 7.878751 23 C 9.256614 7.670928 7.620008 7.537296 7.927651 24 C 8.367728 6.824741 6.587861 6.593394 6.867904 25 C 7.390102 5.626452 5.332706 5.231834 5.558175 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585433 4.860586 5.904305 34 H 4.396953 2.661719 1.921872 2.470147 3.062147 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125450 5.740510 5.870911 4.948539 5.668872 37 H 8.625050 6.561773 6.816819 6.309120 7.040338 38 H 10.098430 8.346796 8.551269 8.271040 8.857034 39 H 8.614872 7.279938 6.928085 7.069147 7.210623 40 H 6.837015 5.136381 4.614064 4.607229 4.787252 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172664 6.057212 43 H 4.997024 5.073687 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176351 2.732520 4.175740 46 H 6.068618 4.220159 2.782994 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322719 5.203279 4.267241 1.428730 2.798545 24 C 5.541132 4.942204 3.762444 2.451172 2.423810 25 C 4.158055 3.762391 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573672 8.983919 8.545633 12.897842 9.538791 30 C 5.869168 8.214627 7.958927 12.719615 9.088173 31 C 4.527882 6.852949 6.606898 11.479989 7.760442 32 H 6.768060 7.946500 7.060659 8.903975 7.156905 33 H 5.721275 7.616406 7.214045 11.287647 8.079033 34 H 2.423391 4.170879 3.155665 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407299 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614939 9.866106 44 H 3.376791 5.133216 5.001448 9.872546 6.121820 45 H 2.554157 3.920920 3.532020 8.118905 4.475613 46 H 2.763857 4.791740 4.182527 8.565537 5.078164 47 H 2.689344 4.480405 4.393034 9.430198 5.579032 48 H 3.434342 5.703703 5.399234 10.233815 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029984 9.070177 9.021980 7.912651 6.702646 27 C 8.693306 9.599903 9.351901 8.128964 7.045067 28 C 10.076067 10.982810 10.710409 9.465646 8.406343 29 C 10.839055 11.845448 11.699287 10.509178 9.368526 30 C 10.323050 11.429464 11.446219 10.350780 9.121017 31 C 8.969696 10.100018 10.178275 9.135257 7.873625 32 H 7.939999 8.388789 8.111192 7.339614 6.831254 33 H 9.098663 10.063231 10.119461 9.214468 8.156666 34 H 5.101067 5.995397 5.840152 4.722259 3.528111 35 H 6.800792 8.069978 8.397429 7.540840 6.166309 36 H 2.928295 4.248915 5.272145 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244148 9.036092 8.656840 7.381835 6.399263 42 H 11.916345 12.911687 12.736610 11.525924 10.407270 43 H 11.054630 12.213247 12.312958 11.263369 10.000967 44 H 7.088627 8.245720 8.555101 7.776987 6.541140 45 H 5.419240 6.517933 6.812285 6.091315 4.901682 46 H 6.433254 7.420246 7.299552 6.144491 4.914647 47 H 6.774073 7.930419 8.086449 7.124090 5.812640 48 H 7.825999 8.928268 8.927692 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418136 7.181271 7.194998 33 H 3.148047 3.671405 4.080005 4.070446 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335436 9.139997 10.509792 11.159163 10.518702 38 H 10.049590 10.624886 12.010004 12.843264 12.381173 39 H 8.134142 8.165348 9.447632 10.583628 10.567293 40 H 5.881410 6.107218 7.446030 8.457276 8.301785 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723071 5.635211 5.956310 5.402184 48 H 2.662847 3.187460 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025821 4.972430 0.000000 35 H 2.829447 7.117592 4.766478 3.474616 0.000000 36 H 7.850856 8.751704 8.539428 5.213478 5.205135 37 H 9.141925 8.403165 9.278339 5.631116 6.814872 38 H 11.035662 9.149023 10.906028 7.020031 8.938920 39 H 9.429276 7.385827 9.487558 5.010218 8.078593 40 H 7.113813 6.459289 7.565803 2.740127 5.624285 41 H 3.368892 5.262534 4.235289 3.170664 4.520359 42 H 3.389605 7.961206 4.837421 6.929718 6.060475 43 H 2.135752 7.984408 4.096578 6.552620 4.572643 44 H 2.806451 5.153990 2.676923 3.641783 2.556998 45 H 4.104404 4.599013 3.786424 2.555019 3.024797 46 H 4.246089 7.405782 6.245017 2.639538 3.062179 47 H 4.424394 8.587178 6.821991 3.871030 2.512281 48 H 3.062550 7.870447 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301627 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801698 10.082842 7.316284 5.416276 42 H 11.087528 12.242293 13.914808 11.558854 9.475862 43 H 9.723420 11.167093 13.133728 11.532099 9.223468 44 H 6.023882 7.103654 9.055057 8.290377 6.096583 45 H 4.826064 5.525839 7.338622 6.660677 4.587159 46 H 5.803147 6.868305 8.444936 6.372305 4.036961 47 H 5.371110 6.958245 8.858598 7.544064 5.157582 48 H 6.700435 8.105746 9.917380 8.081584 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762131 4.403986 47 H 4.891518 6.870277 5.982082 4.903900 4.822649 48 H 3.550612 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599336326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000030 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000031 0.000000528 0.000000317 2 9 0.000000323 0.000001056 0.000000644 3 9 -0.000000307 0.000000478 -0.000000054 4 8 -0.000000058 -0.000000063 -0.000000130 5 7 0.000000437 -0.000000252 0.000000485 6 7 0.000000657 -0.000000448 0.000000236 7 7 0.000001108 -0.000000474 0.000000647 8 7 -0.000000116 -0.000000091 -0.000000313 9 7 -0.000000497 -0.000002005 -0.000001163 10 6 0.000000857 -0.000000598 0.000000247 11 6 0.000000826 -0.000000119 0.000000569 12 6 0.000000458 0.000000220 0.000000351 13 6 0.000000013 0.000000406 0.000000144 14 6 -0.000000199 0.000000505 0.000000087 15 6 -0.000000526 0.000000864 -0.000000064 16 6 -0.000000098 0.000000496 0.000000173 17 6 -0.000000205 0.000000165 0.000000007 18 6 -0.000000162 0.000000038 -0.000000137 19 6 -0.000000306 -0.000001761 -0.000000873 20 6 -0.000000181 -0.000000578 -0.000000383 21 6 -0.000000126 -0.000000699 -0.000000329 22 6 -0.000000226 -0.000001124 -0.000000531 23 6 -0.000000306 -0.000001337 -0.000000714 24 6 -0.000000408 -0.000001098 -0.000000788 25 6 -0.000000443 -0.000000708 -0.000000630 26 6 0.000000005 0.000000551 0.000000242 27 6 -0.000000139 0.000000404 0.000000072 28 6 -0.000000213 0.000000666 0.000000117 29 6 0.000000007 0.000000966 0.000000366 30 6 0.000000151 0.000001115 0.000000545 31 6 0.000000121 0.000000922 0.000000464 32 1 0.000000854 -0.000001032 0.000000236 33 1 0.000000786 0.000000267 0.000000640 34 1 -0.000000092 -0.000000186 -0.000000090 35 1 -0.000000029 0.000000874 0.000000323 36 1 -0.000000037 0.000000111 0.000000004 37 1 0.000000051 -0.000000600 -0.000000186 38 1 -0.000000077 -0.000001267 -0.000000528 39 1 -0.000000560 -0.000001278 -0.000000931 40 1 -0.000000456 -0.000000569 -0.000000584 41 1 -0.000000254 0.000000140 -0.000000118 42 1 -0.000000051 0.000001137 0.000000412 43 1 0.000000242 0.000001401 0.000000719 44 1 0.000000570 0.000000454 0.000000602 45 1 0.000000468 0.000000017 0.000000342 46 1 -0.000000667 0.000000538 -0.000000284 47 1 -0.000000666 0.000000988 -0.000000112 48 1 -0.000000561 0.000000982 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 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 0.000000167 RMS 0.000000045 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= -3.64D-12 DEPred=-1.30D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 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 0.00323 0.00416 0.00661 Eigenvalues --- 0.00804 0.00954 0.01127 0.01365 0.01632 Eigenvalues --- 0.01806 0.01913 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02186 0.02193 Eigenvalues --- 0.02197 0.02211 0.02219 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02420 Eigenvalues --- 0.02494 0.02508 0.03246 0.04627 0.04676 Eigenvalues --- 0.04927 0.05129 0.05455 0.05554 0.05596 Eigenvalues --- 0.05778 0.05943 0.06708 0.06873 0.07252 Eigenvalues --- 0.07449 0.08560 0.08598 0.09791 0.12728 Eigenvalues --- 0.15029 0.15574 0.15762 0.15858 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16018 0.16066 0.16168 0.16847 0.18270 Eigenvalues --- 0.18939 0.19437 0.20732 0.22015 0.22125 Eigenvalues --- 0.22418 0.22915 0.23285 0.23395 0.23978 Eigenvalues --- 0.24451 0.24692 0.24903 0.24925 0.25033 Eigenvalues --- 0.25155 0.25297 0.25800 0.25967 0.27600 Eigenvalues --- 0.27764 0.29474 0.29808 0.30705 0.31452 Eigenvalues --- 0.32822 0.33696 0.34451 0.34509 0.34549 Eigenvalues --- 0.34664 0.34760 0.34818 0.35332 0.35397 Eigenvalues --- 0.35419 0.35479 0.35492 0.35498 0.35606 Eigenvalues --- 0.35749 0.35892 0.35978 0.36572 0.36867 Eigenvalues --- 0.40255 0.40367 0.40979 0.41902 0.42445 Eigenvalues --- 0.43017 0.44518 0.45515 0.45996 0.46727 Eigenvalues --- 0.46880 0.46960 0.47590 0.47779 0.48105 Eigenvalues --- 0.48411 0.48931 0.49311 0.51485 0.52258 Eigenvalues --- 0.52823 0.53990 0.54645 0.56604 0.59605 Eigenvalues --- 0.62918 0.68233 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.42165135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76096033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.186471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976605 6.695389 2 9 0 -1.994764 10.815134 2.800209 3 9 0 2.386991 9.360142 -0.036058 4 8 0 1.081036 8.426397 4.479611 5 7 0 1.111824 11.204077 5.090519 6 7 0 2.122452 10.931595 5.940784 7 7 0 2.691262 12.623068 4.552816 8 7 0 -0.489716 7.380874 6.490456 9 7 0 3.765525 4.212395 11.970403 10 6 0 3.042678 11.807296 5.578974 11 6 0 1.467967 12.209512 4.271976 12 6 0 -0.110353 10.433932 5.116188 13 6 0 -0.055258 9.193685 4.184245 14 6 0 -1.352898 8.342844 4.379038 15 6 0 -1.366128 7.118938 3.456154 16 6 0 -1.476023 7.894197 5.808476 17 6 0 -2.183965 7.277350 8.050514 18 6 0 -0.864691 7.031798 7.769187 19 6 0 2.980427 4.692463 11.260116 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115393 6.360285 10.059254 22 6 0 0.815456 5.786646 10.908692 23 6 0 2.015181 5.282159 10.387289 24 6 0 2.268709 5.360213 9.011603 25 6 0 1.328075 5.933215 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719916 0.665793 29 6 0 0.336112 10.505726 0.054414 30 6 0 -0.782376 10.869070 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862247 6.079882 33 1 0 0.813338 12.606005 3.508322 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733962 7.069992 8.957306 37 1 0 -1.029292 6.766943 10.479606 38 1 0 0.623727 5.734112 11.974936 39 1 0 3.197108 4.969604 8.608865 40 1 0 1.518941 5.987346 7.104957 41 1 0 1.958301 8.675423 2.423414 42 1 0 0.459680 10.823439 -0.974743 43 1 0 -1.569166 11.481951 0.371104 44 1 0 -0.941529 11.084427 4.839189 45 1 0 -0.251353 10.109634 6.148702 46 1 0 -0.485232 6.498886 3.638143 47 1 0 -2.260583 6.517142 3.635747 48 1 0 -1.365661 7.427280 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441370 3.879135 5.595350 2.844233 0.000000 6 N 5.931136 5.179598 6.185635 3.081492 1.348542 7 N 7.626779 5.319689 5.638885 4.495579 2.190270 8 N 2.553703 5.260916 7.401914 2.757513 4.375115 9 N 9.342813 12.683436 13.136010 9.004236 10.161621 10 C 7.211563 5.837956 6.160119 4.060433 2.081023 11 C 6.590683 4.012591 5.246205 3.808515 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842879 15 C 3.712546 3.806220 5.595038 2.957284 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333831 9.519680 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068424 5.337582 19 C 8.183175 11.567612 12.236950 7.970270 9.162790 20 C 3.979680 7.629904 9.467246 4.744795 6.048231 21 C 4.695256 8.721894 10.824804 6.068993 7.046751 22 C 6.069253 9.946382 11.620118 6.954991 7.955346 23 C 6.759236 10.210644 11.198855 6.757183 7.996307 24 C 6.292593 9.301332 9.893108 5.599197 7.131902 25 C 4.977815 7.982390 8.956509 4.461221 6.108797 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922457 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802003 4.783997 3.123128 33 H 6.772054 3.405008 5.057137 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240122 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036870 6.843447 37 H 4.419114 8.734593 11.356710 6.573219 7.301697 38 H 6.765921 10.809666 12.669695 7.977307 8.806472 39 H 7.118197 9.739930 9.729738 5.786011 7.456260 40 H 4.921996 7.361013 7.945021 3.610149 5.606959 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146855 2.310684 6.149816 3.359343 2.072135 45 H 3.494250 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471399 2.622320 5.176756 47 H 3.462214 4.386515 6.569988 3.940022 5.954565 48 H 4.608830 3.468040 4.877588 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176254 11.265614 7.627329 0.000000 10 C 1.320823 1.357194 5.736011 9.952658 0.000000 11 C 2.201441 1.321496 5.663031 11.335715 2.085602 12 C 2.431676 3.599827 3.369524 10.035449 3.470145 13 C 3.293658 4.409068 2.965408 10.001794 4.286425 14 C 4.606381 5.891158 2.475592 10.044286 5.723929 15 C 5.734103 6.925354 3.169179 10.357331 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981946 17 C 6.029072 8.036071 2.305424 7.756025 7.344843 18 C 5.241612 7.365605 1.377539 6.858436 6.547515 19 C 8.243676 10.390668 6.482214 1.162477 9.104950 20 C 5.630083 7.867029 2.461139 5.389751 6.853884 21 C 6.547261 8.798899 3.730689 4.829850 7.727629 22 C 7.270410 9.521159 4.875023 3.508333 8.343539 23 C 7.190205 9.401441 5.085707 2.591207 8.170255 24 C 6.363302 8.532783 4.248312 3.508909 7.344852 25 C 5.530659 7.726761 2.867738 4.831016 6.645502 26 C 4.018181 4.363532 4.421576 11.335376 4.647609 27 C 4.390457 4.473137 5.177654 11.501116 4.770123 28 C 5.474510 5.047086 6.526913 12.814297 5.615489 29 C 6.166177 5.501408 7.202036 13.905312 6.288112 30 C 5.907767 5.408303 6.683562 13.778331 6.195139 31 C 4.902542 4.858827 5.358723 12.559632 5.424323 32 H 2.100207 2.150286 6.356835 9.657819 1.081900 33 H 3.230216 2.148920 6.155734 12.279043 3.145710 34 H 3.253573 5.037690 1.905908 8.155896 4.394445 35 H 5.082959 6.123497 3.320575 10.941019 6.138318 36 H 6.898996 8.925763 3.349424 7.712843 8.199070 37 H 6.919445 9.124887 4.072023 5.633690 8.124180 38 H 8.103764 10.335389 5.833618 3.490922 9.145667 39 H 6.619583 8.676573 4.888205 3.492335 7.480516 40 H 5.115186 7.205592 2.520761 5.645366 6.206627 41 H 4.182003 4.544830 4.920312 10.692506 4.576249 42 H 7.113440 6.226759 8.275373 14.906754 7.112739 43 H 6.704645 6.077837 7.445167 14.691804 6.963969 44 H 3.259578 3.955578 4.080089 10.965190 4.116275 45 H 2.520675 4.186071 2.760388 9.208960 3.749305 46 H 5.634810 6.959335 2.985567 9.629306 6.662746 47 H 6.634123 7.914803 3.468625 10.540034 7.738632 48 H 6.076927 6.932234 4.175812 11.318467 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669271 18 C 6.669370 4.379720 4.263889 3.667465 4.342959 19 C 10.374376 8.959087 8.918763 8.913597 9.256465 20 C 7.386076 5.359539 5.276006 4.929745 5.473943 21 C 8.379324 6.405352 6.522845 6.142216 6.763196 22 C 9.258779 7.483816 7.588428 7.339775 7.878746 23 C 9.256604 7.670930 7.620007 7.537295 7.927650 24 C 8.367685 6.824721 6.587846 6.593389 6.867908 25 C 7.390059 5.626430 5.332690 5.231829 5.558180 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582617 2.532694 3.619725 3.661322 28 C 4.385303 4.722785 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093112 30 C 4.351682 4.392881 3.848360 4.420315 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211551 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396940 2.661720 1.921873 2.470148 3.062149 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668865 37 H 8.625110 6.561822 6.816846 6.309129 7.040329 38 H 10.098472 8.346832 8.551288 8.271045 8.857026 39 H 8.614801 7.279902 6.928059 7.069140 7.210630 40 H 6.836939 5.136335 4.614030 4.607219 4.787264 41 H 4.018382 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172662 6.057207 43 H 4.997031 5.073686 4.697672 5.095517 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281070 6.755798 27 C 4.868263 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522773 7.897450 11.846479 8.739526 29 C 6.573671 8.983920 8.545632 12.897837 9.538790 30 C 5.869168 8.214630 7.958928 12.719612 9.088174 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768054 7.946498 7.060650 8.903947 7.156891 33 H 5.721277 7.616423 7.214051 11.287636 8.079034 34 H 2.423391 4.170881 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183330 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746590 6.893156 42 H 7.638028 10.050814 9.622204 13.915272 10.609181 43 H 6.515034 8.776672 8.662089 13.614937 9.866107 44 H 3.376799 5.133234 5.001459 9.872550 6.121830 45 H 2.554159 3.920932 3.532029 8.118910 4.475621 46 H 2.763857 4.791734 4.182524 8.565537 5.078162 47 H 2.689343 4.480396 4.393030 9.430198 5.579029 48 H 3.434342 5.703698 5.399233 10.233815 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021978 7.912635 6.702629 27 C 8.693317 9.599912 9.351896 8.128946 7.045049 28 C 10.076077 10.982818 10.710405 9.465627 8.406325 29 C 10.839067 11.845457 11.699283 10.509161 9.368509 30 C 10.323063 11.429475 11.446217 10.350765 9.121001 31 C 8.969710 10.100030 10.178274 9.135243 7.873610 32 H 7.940021 8.388804 8.111168 7.339550 6.831194 33 H 9.098696 10.063257 10.119453 9.214429 8.156628 34 H 5.101079 5.995406 5.840150 4.722243 3.528093 35 H 6.800797 8.069982 8.397428 7.540835 6.166303 36 H 2.928289 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036098 8.656834 7.381816 6.399243 42 H 11.916356 12.911696 12.736606 11.525907 10.407253 43 H 11.054644 12.213258 12.312957 11.263355 10.000953 44 H 7.088660 8.245748 8.555107 7.776972 6.541123 45 H 5.419273 6.517961 6.812291 6.091298 4.901662 46 H 6.433246 7.420240 7.299552 6.144496 4.914654 47 H 6.774059 7.930407 8.086448 7.124099 5.812651 48 H 7.825995 8.928264 8.927691 7.816102 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181290 7.195014 33 H 3.148032 3.671380 4.079980 4.070430 3.593769 34 H 3.193334 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335461 9.140019 10.509814 11.159187 10.518728 38 H 10.049607 10.624901 12.010020 12.843281 12.381192 39 H 8.134115 8.165318 9.447602 10.583600 10.567267 40 H 5.881378 6.107183 7.445998 8.457246 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221072 47 H 4.004028 4.723067 5.635206 5.956305 5.402181 48 H 2.662844 3.187457 3.923789 4.232180 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025813 4.972416 0.000000 35 H 2.829448 7.117593 4.766483 3.474617 0.000000 36 H 7.850860 8.751703 8.539450 5.213480 5.205135 37 H 9.141952 8.403217 9.278401 5.631138 6.814883 38 H 11.035681 9.149060 10.906072 7.020045 8.938927 39 H 9.429251 7.385730 9.487492 5.010192 8.078585 40 H 7.113784 6.459194 7.565732 2.740087 5.624275 41 H 3.368893 5.262545 4.235261 3.170662 4.520358 42 H 3.389605 7.961228 4.837405 6.929718 6.060475 43 H 2.135752 7.984425 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676932 3.641786 2.557002 45 H 4.104402 4.599010 3.786429 2.555023 3.024794 46 H 4.246085 7.405779 6.245001 2.639539 3.062179 47 H 4.424392 8.587175 6.821985 3.871031 2.512282 48 H 3.062546 7.870450 5.725238 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082855 7.316252 5.416239 42 H 11.087529 12.242316 13.914824 11.558825 9.475832 43 H 9.723424 11.167120 13.133748 11.532074 9.223441 44 H 6.023902 7.103708 9.055097 8.290346 6.096545 45 H 4.826077 5.525893 7.338662 6.660645 4.587115 46 H 5.803140 6.868294 8.444926 6.372316 4.036977 47 H 5.371100 6.958224 8.858580 7.544081 5.157606 48 H 6.700430 8.105740 9.917375 8.081589 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490520 6.393226 6.056351 4.762132 4.403987 47 H 4.891514 6.870272 5.982080 4.903903 4.822648 48 H 3.550609 5.129079 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601470848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000027 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2039 60. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000051 0.000000638 0.000000153 2 9 0.000000320 0.000001059 0.000000630 3 9 -0.000000321 0.000000501 -0.000000050 4 8 -0.000000125 0.000000031 -0.000000169 5 7 0.000000729 0.000000031 0.000000258 6 7 0.000000743 -0.000000621 0.000000458 7 7 0.000000710 -0.000000430 0.000000409 8 7 -0.000000268 0.000000139 0.000000006 9 7 -0.000000471 -0.000002025 -0.000001137 10 6 0.000000792 -0.000000792 0.000000339 11 6 0.000000836 0.000000069 0.000000572 12 6 0.000000425 0.000000035 0.000000380 13 6 0.000000076 0.000000341 0.000000162 14 6 -0.000000115 0.000000638 0.000000176 15 6 -0.000000553 0.000000732 -0.000000097 16 6 -0.000000135 0.000000312 -0.000000079 17 6 0.000000072 0.000000194 -0.000000028 18 6 -0.000000122 -0.000000345 -0.000000026 19 6 -0.000000162 -0.000001863 -0.000000736 20 6 -0.000000229 -0.000000488 -0.000000342 21 6 -0.000000098 -0.000000713 -0.000000518 22 6 -0.000000237 -0.000001030 -0.000000504 23 6 -0.000000476 -0.000001231 -0.000000851 24 6 -0.000000476 -0.000001129 -0.000000959 25 6 -0.000000421 -0.000000728 -0.000000491 26 6 0.000000034 0.000000562 0.000000230 27 6 -0.000000115 0.000000427 0.000000022 28 6 -0.000000168 0.000000611 0.000000164 29 6 -0.000000032 0.000000997 0.000000349 30 6 0.000000144 0.000001127 0.000000511 31 6 0.000000127 0.000000938 0.000000475 32 1 0.000000912 -0.000001024 0.000000268 33 1 0.000000863 0.000000208 0.000000768 34 1 -0.000000232 -0.000000085 -0.000000100 35 1 0.000000004 0.000000891 0.000000331 36 1 -0.000000001 0.000000140 0.000000059 37 1 0.000000066 -0.000000546 -0.000000177 38 1 -0.000000030 -0.000001249 -0.000000500 39 1 -0.000000574 -0.000001328 -0.000000894 40 1 -0.000000487 -0.000000641 -0.000000558 41 1 -0.000000262 0.000000161 -0.000000135 42 1 -0.000000044 0.000001140 0.000000407 43 1 0.000000245 0.000001399 0.000000725 44 1 0.000000593 0.000000420 0.000000561 45 1 0.000000460 0.000000038 0.000000382 46 1 -0.000000690 0.000000541 -0.000000297 47 1 -0.000000686 0.000000965 -0.000000124 48 1 -0.000000570 0.000000980 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 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 0.000000315 RMS 0.000000061 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= -2.86D-11 DEPred=-1.19D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 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 --- 0.00178 0.00290 0.00323 0.00412 0.00638 Eigenvalues --- 0.00808 0.00961 0.01141 0.01363 0.01633 Eigenvalues --- 0.01805 0.01915 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02196 0.02210 0.02219 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02424 Eigenvalues --- 0.02494 0.02508 0.03250 0.04636 0.04675 Eigenvalues --- 0.04969 0.05141 0.05453 0.05552 0.05595 Eigenvalues --- 0.05810 0.05970 0.06710 0.06872 0.07265 Eigenvalues --- 0.07445 0.08570 0.08600 0.09808 0.12719 Eigenvalues --- 0.14967 0.15572 0.15766 0.15886 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16005 0.16012 Eigenvalues --- 0.16018 0.16068 0.16166 0.16828 0.18374 Eigenvalues --- 0.18976 0.19444 0.20717 0.22021 0.22208 Eigenvalues --- 0.22496 0.22914 0.23283 0.23404 0.23973 Eigenvalues --- 0.24453 0.24689 0.24903 0.24923 0.25027 Eigenvalues --- 0.25150 0.25297 0.25799 0.26011 0.27534 Eigenvalues --- 0.27754 0.29471 0.29794 0.30680 0.31437 Eigenvalues --- 0.32817 0.33682 0.34456 0.34509 0.34551 Eigenvalues --- 0.34680 0.34766 0.34818 0.35333 0.35401 Eigenvalues --- 0.35419 0.35479 0.35492 0.35498 0.35609 Eigenvalues --- 0.35753 0.35886 0.35978 0.36577 0.36874 Eigenvalues --- 0.40261 0.40368 0.41058 0.41915 0.42443 Eigenvalues --- 0.43007 0.44527 0.45516 0.45995 0.46716 Eigenvalues --- 0.46886 0.46959 0.47588 0.47778 0.48105 Eigenvalues --- 0.48416 0.48906 0.49334 0.51537 0.52253 Eigenvalues --- 0.52801 0.53986 0.54637 0.56582 0.59607 Eigenvalues --- 0.62856 0.68257 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.19481551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78254482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 -0.00000 0.00000 -0.00001 -0.00001 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04391 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56080 D15 2.57679 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60479 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 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0.00000 0.00000 3.13966 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.835565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976608 6.695385 2 9 0 -1.994763 10.815124 2.800208 3 9 0 2.387008 9.360167 -0.036051 4 8 0 1.081042 8.426394 4.479610 5 7 0 1.111811 11.204081 5.090520 6 7 0 2.122454 10.931598 5.940767 7 7 0 2.691221 12.623107 4.552826 8 7 0 -0.489712 7.380860 6.490450 9 7 0 3.765512 4.212375 11.970407 10 6 0 3.042662 11.807320 5.578963 11 6 0 1.467929 12.209538 4.271992 12 6 0 -0.110357 10.433922 5.116191 13 6 0 -0.055254 9.193679 4.184244 14 6 0 -1.352891 8.342832 4.379031 15 6 0 -1.366114 7.118925 3.456147 16 6 0 -1.476018 7.894185 5.808469 17 6 0 -2.183958 7.277357 8.050513 18 6 0 -0.864686 7.031795 7.769184 19 6 0 2.980417 4.692446 11.260118 20 6 0 0.122881 6.437195 8.679384 21 6 0 -0.115361 6.360350 10.059261 22 6 0 0.815485 5.786707 10.908701 23 6 0 2.015175 5.282148 10.387290 24 6 0 2.268675 5.360134 9.011594 25 6 0 1.328045 5.933142 8.170876 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185385 9.289443 1.978300 28 6 0 1.299929 9.719931 0.665798 29 6 0 0.336122 10.505739 0.054419 30 6 0 -0.782370 10.869073 0.796880 31 6 0 -0.895015 10.438601 2.108456 32 1 0 4.000048 11.862275 6.079861 33 1 0 0.813284 12.606036 3.508355 34 1 0 0.898013 7.979852 5.329451 35 1 0 -2.211509 8.977286 4.142460 36 1 0 -2.733953 7.070005 8.957308 37 1 0 -1.029233 6.767067 10.479617 38 1 0 0.623780 5.734227 11.974952 39 1 0 3.197047 4.969469 8.608852 40 1 0 1.518887 5.987221 7.104941 41 1 0 1.958313 8.675435 2.423417 42 1 0 0.459691 10.823457 -0.974736 43 1 0 -1.569163 11.481952 0.371108 44 1 0 -0.941540 11.084410 4.839196 45 1 0 -0.251351 10.109619 6.148704 46 1 0 -0.485217 6.498876 3.638140 47 1 0 -2.260568 6.517128 3.635736 48 1 0 -1.365643 7.427268 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916292 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441355 3.879127 5.595344 2.844240 0.000000 6 N 5.931132 5.179590 6.185607 3.081487 1.348542 7 N 7.626761 5.319673 5.638892 4.495601 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375122 9 N 9.342811 12.683438 13.136022 9.004242 10.161640 10 C 7.211555 5.837943 6.160099 4.060442 2.081023 11 C 6.590659 4.012577 5.246223 3.808539 1.344526 12 C 4.083904 3.009996 5.825408 2.419677 1.444818 13 C 4.031216 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874927 2.437443 3.842879 15 C 3.712555 3.806224 5.595046 2.957283 5.049731 16 C 1.734629 4.224999 7.157548 2.930472 4.262361 17 C 1.713050 6.333821 9.519682 4.973114 5.919698 18 C 2.540641 6.346761 8.770207 4.068423 5.337580 19 C 8.183174 11.567613 12.236960 7.970275 9.162806 20 C 3.979680 7.629901 9.467251 4.744796 6.048234 21 C 4.695257 8.721870 10.824790 6.068973 7.046707 22 C 6.069254 9.946362 11.620107 6.954975 7.955311 23 C 6.759235 10.210643 11.198863 6.757187 7.996320 24 C 6.292590 9.301351 9.893136 5.599224 7.131961 25 C 4.977812 7.982411 8.956537 4.461252 6.108859 26 C 5.260861 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588168 4.075556 1.343042 4.033151 4.670787 29 C 7.835364 3.614983 2.350884 4.945796 5.143121 30 C 6.922451 2.342249 3.607704 4.795986 4.704838 31 C 5.602144 1.352678 4.066154 3.684582 3.675054 32 H 7.998872 6.913061 6.801971 4.784002 3.123128 33 H 6.772022 3.404992 5.057181 4.299353 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240131 35 H 2.843546 2.286103 6.225184 3.355301 4.111191 36 H 2.447727 7.244459 10.599508 6.036866 6.843430 37 H 4.419116 8.734548 11.356678 6.573181 7.301611 38 H 6.765923 10.809635 12.669672 7.977280 8.806411 39 H 7.118194 9.739965 9.729785 5.786056 7.456356 40 H 4.921991 7.361053 7.945071 3.610213 5.607069 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112076 43 H 7.364159 2.554667 4.507664 5.765397 5.434858 44 H 4.146825 2.310685 6.149819 3.359343 2.072133 45 H 3.494234 3.840527 6.765634 2.719263 2.043481 46 H 4.204426 4.648747 5.471411 2.622320 5.176762 47 H 3.462229 4.386517 6.569997 3.940022 5.954567 48 H 4.608839 3.468045 4.877594 3.358108 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442218 6.430697 0.000000 9 N 9.176282 11.265657 7.627330 0.000000 10 C 1.320823 1.357194 5.736028 9.952701 0.000000 11 C 2.201441 1.321495 5.663042 11.335744 2.085602 12 C 2.431677 3.599826 3.369523 10.035452 3.470145 13 C 3.293653 4.409076 2.965409 10.001799 4.286425 14 C 4.606381 5.891163 2.475592 10.044287 5.723932 15 C 5.734101 6.925365 3.169177 10.357328 6.776776 16 C 4.710878 6.426913 1.304377 8.888129 5.981953 17 C 6.029070 8.036058 2.305424 7.756022 7.344840 18 C 5.241620 7.365609 1.377539 6.858435 6.547524 19 C 8.243701 10.390707 6.482215 1.162477 9.104989 20 C 5.630095 7.867042 2.461140 5.389751 6.853902 21 C 6.547222 8.798856 3.730683 4.829850 7.727591 22 C 7.270381 9.521129 4.875019 3.508333 8.343513 23 C 7.190227 9.401473 5.085707 2.591207 8.170288 24 C 6.363377 8.532874 4.248318 3.508910 7.344945 25 C 5.530736 7.726847 2.867745 4.831016 6.645592 26 C 4.018166 4.363534 4.421578 11.335382 4.647598 27 C 4.390434 4.473146 5.177657 11.501125 4.770110 28 C 5.474485 5.047088 6.526916 12.814307 5.615469 29 C 6.166152 5.501400 7.202039 13.905320 6.288089 30 C 5.907748 5.408289 6.683563 13.778337 6.195118 31 C 4.902527 4.858817 5.358723 12.559637 5.424307 32 H 2.100207 2.150286 6.356855 9.657873 1.081900 33 H 3.230217 2.148920 6.155741 12.279069 3.145710 34 H 3.253577 5.037713 1.905909 8.155901 4.394461 35 H 5.082960 6.123493 3.320575 10.941020 6.138318 36 H 6.898992 8.925744 3.349423 7.712837 8.199063 37 H 6.919364 9.124792 4.072011 5.633692 8.124092 38 H 8.103707 10.335324 5.833612 3.490922 9.145606 39 H 6.619698 8.676714 4.888213 3.492334 7.480659 40 H 5.115315 7.205736 2.520774 5.645367 6.206774 41 H 4.181981 4.544848 4.920316 10.692516 4.576241 42 H 7.113414 6.226749 8.275375 14.906763 7.112714 43 H 6.704627 6.077817 7.445167 14.691809 6.963946 44 H 3.259581 3.955572 4.080081 10.965189 4.116275 45 H 2.520681 4.186070 2.760385 9.208957 3.749308 46 H 5.634808 6.959354 2.985563 9.629302 6.662754 47 H 6.634123 7.914811 3.468624 10.540032 7.738637 48 H 6.076920 6.932242 4.175810 11.318464 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965559 2.519000 1.503242 2.479219 17 C 7.206935 4.782674 4.811623 3.912249 4.669280 18 C 6.669368 4.379710 4.263886 3.667465 4.342961 19 C 10.374401 8.959089 8.918766 8.913598 9.256463 20 C 7.386082 5.359531 5.276004 4.929745 5.473944 21 C 8.379278 6.405307 6.522821 6.142208 6.763204 22 C 9.258744 7.483780 7.588410 7.339769 7.878752 23 C 9.256624 7.670929 7.620009 7.537296 7.927648 24 C 8.367757 6.824755 6.587869 6.593395 6.867899 25 C 7.390130 5.626467 5.332716 5.231836 5.558169 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723951 3.582616 2.532694 3.619727 3.661328 28 C 4.385317 4.722784 3.806957 4.766755 4.653930 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351677 4.392881 3.848360 4.420316 4.634228 31 C 3.660685 3.108404 2.562016 3.123685 3.613648 32 H 3.130592 4.456937 5.211549 6.628217 7.627512 33 H 1.081162 2.855929 3.585438 4.860587 5.904311 34 H 4.396961 2.661720 1.921872 2.470146 3.062146 35 H 4.899234 2.735832 2.167489 1.093492 2.153886 36 H 8.125441 5.740503 5.870908 4.948539 5.668875 37 H 8.625016 6.561745 6.816803 6.309115 7.040342 38 H 10.098407 8.346777 8.551259 8.271037 8.857037 39 H 8.614917 7.279962 6.928100 7.069151 7.210615 40 H 6.837062 5.136410 4.614083 4.607233 4.787242 41 H 4.018407 3.823965 2.724617 3.859938 3.813276 42 H 5.519595 6.129933 5.434742 6.172664 6.057214 43 H 4.997020 5.073686 4.697672 5.095518 5.347401 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176351 2.732521 4.175740 46 H 6.068625 4.220159 2.782994 2.168398 1.092502 47 H 6.834475 4.707061 3.511153 2.170152 1.092914 48 H 5.862971 4.236869 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719456 3.025733 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798545 24 C 5.541132 4.942202 3.762444 2.451172 2.423809 25 C 4.158056 3.762389 2.485250 3.716595 1.401809 26 C 3.860725 6.240625 5.749223 10.281075 6.755797 27 C 4.868265 7.229988 6.544777 10.512215 7.359942 28 C 6.122606 8.522773 7.897451 11.846487 8.739528 29 C 6.573672 8.983918 8.545632 12.897844 9.538791 30 C 5.869168 8.214625 7.958926 12.719617 9.088173 31 C 4.527882 6.852947 6.606897 11.479991 7.760442 32 H 6.768064 7.946501 7.060665 8.903997 7.156915 33 H 5.721274 7.616396 7.214043 11.287657 8.079035 34 H 2.423391 4.170879 3.155665 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215232 6.603767 2.939250 37 H 4.825933 2.737577 2.728296 4.581542 2.162642 38 H 6.862950 5.066148 4.646256 2.673955 3.406733 39 H 6.183336 5.881608 4.632052 2.674488 3.407300 40 H 3.779789 4.033562 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264831 9.746599 6.893160 42 H 7.638028 10.050813 9.622204 13.915280 10.609183 43 H 6.515033 8.776666 8.662085 13.614941 9.866106 44 H 3.376787 5.133206 5.001442 9.872547 6.121816 45 H 2.554156 3.920913 3.532016 8.118906 4.475610 46 H 2.763857 4.791742 4.182527 8.565534 5.078162 47 H 2.689345 4.480410 4.393035 9.430196 5.579032 48 H 3.434342 5.703706 5.399234 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029976 9.070171 9.021981 7.912659 6.702655 27 C 8.693299 9.599898 9.351902 8.128973 7.045076 28 C 10.076060 10.982805 10.710411 9.465654 8.406352 29 C 10.839048 11.845442 11.699288 10.509186 9.368534 30 C 10.323042 11.429458 11.446220 10.350788 9.121025 31 C 8.969687 10.100012 10.178276 9.135265 7.873633 32 H 7.939988 8.388782 8.111211 7.339656 6.831293 33 H 9.098646 10.063219 10.119468 9.214494 8.156691 34 H 5.101061 5.995392 5.840153 4.722268 3.528122 35 H 6.800789 8.069975 8.397429 7.540843 6.166312 36 H 2.928298 4.248917 5.272143 5.287049 4.290776 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244141 9.036086 8.656842 7.381845 6.399273 42 H 11.916338 12.911681 12.736611 11.525932 10.407278 43 H 11.054622 12.213240 12.312959 11.263377 10.000975 44 H 7.088610 8.245706 8.555101 7.776999 6.541152 45 H 5.419222 6.517919 6.812285 6.091327 4.901697 46 H 6.433256 7.420247 7.299549 6.144483 4.914639 47 H 6.774080 7.930424 8.086447 7.124081 5.812631 48 H 7.826000 8.928268 8.927689 7.816094 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617053 5.600410 6.418127 7.181260 7.194989 33 H 3.148056 3.671419 4.080019 4.070455 3.593779 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762247 4.039792 4.996889 5.053580 4.100512 36 H 7.294815 8.306242 9.593928 10.024523 9.210547 37 H 8.335421 9.139983 10.509778 11.159149 10.518687 38 H 10.049579 10.624876 12.009995 12.843254 12.381163 39 H 8.134157 8.165364 9.447648 10.583643 10.567308 40 H 5.881427 6.107236 7.446048 8.457292 8.301801 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991296 4.929832 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321371 3.651471 4.732521 5.438069 5.221080 47 H 4.004031 4.723072 5.635213 5.956311 5.402185 48 H 2.662848 3.187461 3.923795 4.232188 3.844647 31 32 33 34 35 31 C 0.000000 32 H 6.462240 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025828 4.972439 0.000000 35 H 2.829447 7.117593 4.766476 3.474616 0.000000 36 H 7.850853 8.751704 8.539416 5.213477 5.205135 37 H 9.141909 8.403134 9.278304 5.631104 6.814866 38 H 11.035652 9.149003 10.906005 7.020022 8.938916 39 H 9.429290 7.385891 9.487600 5.010232 8.078598 40 H 7.113829 6.459350 7.565845 2.740151 5.624290 41 H 3.368892 5.262529 4.235305 3.170664 4.520359 42 H 3.389605 7.961194 4.837429 6.929718 6.060475 43 H 2.135752 7.984398 4.096576 6.552620 4.572643 44 H 2.806453 5.153990 2.676919 3.641783 2.556997 45 H 4.104405 4.599015 3.786422 2.555019 3.024800 46 H 4.246092 7.405785 6.245026 2.639536 3.062179 47 H 4.424394 8.587180 6.821994 3.871029 2.512281 48 H 3.062552 7.870445 5.725257 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305486 0.000000 38 H 4.707956 2.456672 0.000000 39 H 6.301622 4.959089 4.305484 0.000000 40 H 4.763437 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801685 10.082832 7.316300 5.416296 42 H 11.087527 12.242279 13.914798 11.558869 9.475877 43 H 9.723417 11.167077 13.133718 11.532112 9.223483 44 H 6.023871 7.103624 9.055036 8.290398 6.096608 45 H 4.826056 5.525808 7.338601 6.660699 4.587188 46 H 5.803150 6.868310 8.444939 6.372294 4.036946 47 H 5.371116 6.958258 8.858607 7.544050 5.157564 48 H 6.700439 8.105749 9.917382 8.081577 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986097 4.529433 0.000000 45 H 4.562594 7.194341 6.082808 1.772397 0.000000 46 H 3.490530 6.393236 6.056359 4.762130 4.403985 47 H 4.891520 6.870279 5.982083 4.903898 4.822650 48 H 3.550612 5.129087 4.542029 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597713320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000040 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2600 479. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000035 0.000000494 0.000000382 2 9 0.000000364 0.000001032 0.000000617 3 9 -0.000000276 0.000000466 -0.000000082 4 8 -0.000000022 -0.000000067 -0.000000210 5 7 0.000000470 -0.000000277 0.000000550 6 7 0.000000538 -0.000000347 0.000000200 7 7 0.000001250 -0.000000394 0.000000581 8 7 -0.000000088 -0.000000114 -0.000000322 9 7 -0.000000491 -0.000002008 -0.000001163 10 6 0.000000816 -0.000000696 0.000000260 11 6 0.000000695 -0.000000262 0.000000661 12 6 0.000000595 0.000000220 0.000000305 13 6 0.000000038 0.000000558 0.000000127 14 6 -0.000000221 0.000000371 0.000000045 15 6 -0.000000524 0.000000912 -0.000000043 16 6 -0.000000151 0.000000523 0.000000262 17 6 -0.000000220 0.000000210 -0.000000039 18 6 -0.000000167 0.000000067 -0.000000181 19 6 -0.000000446 -0.000001667 -0.000000994 20 6 -0.000000172 -0.000000571 -0.000000430 21 6 -0.000000094 -0.000000714 -0.000000277 22 6 -0.000000083 -0.000001196 -0.000000585 23 6 -0.000000302 -0.000001344 -0.000000693 24 6 -0.000000432 -0.000001092 -0.000000633 25 6 -0.000000410 -0.000000727 -0.000000617 26 6 0.000000016 0.000000532 0.000000240 27 6 -0.000000127 0.000000388 0.000000081 28 6 -0.000000271 0.000000686 0.000000134 29 6 0.000000039 0.000000960 0.000000346 30 6 0.000000138 0.000001109 0.000000595 31 6 0.000000054 0.000000957 0.000000454 32 1 0.000000878 -0.000001018 0.000000238 33 1 0.000000785 0.000000310 0.000000614 34 1 -0.000000103 -0.000000246 0.000000026 35 1 -0.000000033 0.000000888 0.000000324 36 1 -0.000000056 0.000000096 0.000000002 37 1 0.000000022 -0.000000615 -0.000000180 38 1 -0.000000093 -0.000001276 -0.000000559 39 1 -0.000000576 -0.000001252 -0.000000932 40 1 -0.000000443 -0.000000558 -0.000000593 41 1 -0.000000268 0.000000141 -0.000000114 42 1 -0.000000054 0.000001136 0.000000412 43 1 0.000000244 0.000001401 0.000000711 44 1 0.000000567 0.000000455 0.000000618 45 1 0.000000466 0.000000027 0.000000321 46 1 -0.000000659 0.000000544 -0.000000283 47 1 -0.000000669 0.000000979 -0.000000118 48 1 -0.000000560 0.000000983 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 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 0.000000278 RMS 0.000000071 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= 5.50D-11 DEPred=-2.84D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 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 --- 0.00174 0.00300 0.00323 0.00416 0.00661 Eigenvalues --- 0.00802 0.00954 0.01124 0.01373 0.01632 Eigenvalues --- 0.01806 0.01914 0.02047 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02186 0.02193 Eigenvalues --- 0.02197 0.02211 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02419 Eigenvalues --- 0.02494 0.02508 0.03245 0.04627 0.04677 Eigenvalues --- 0.04921 0.05128 0.05456 0.05555 0.05595 Eigenvalues --- 0.05775 0.05946 0.06713 0.06871 0.07258 Eigenvalues --- 0.07449 0.08557 0.08599 0.09790 0.12732 Eigenvalues --- 0.15053 0.15571 0.15762 0.15858 0.15959 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16018 0.16068 0.16170 0.16857 0.18259 Eigenvalues --- 0.18939 0.19428 0.20714 0.22013 0.22100 Eigenvalues --- 0.22409 0.22914 0.23285 0.23401 0.23980 Eigenvalues --- 0.24446 0.24696 0.24902 0.24920 0.25031 Eigenvalues --- 0.25148 0.25307 0.25802 0.25972 0.27618 Eigenvalues --- 0.27761 0.29480 0.29812 0.30717 0.31438 Eigenvalues --- 0.32820 0.33691 0.34449 0.34509 0.34547 Eigenvalues --- 0.34659 0.34753 0.34817 0.35332 0.35401 Eigenvalues --- 0.35419 0.35479 0.35493 0.35498 0.35618 Eigenvalues --- 0.35751 0.35902 0.35979 0.36575 0.36868 Eigenvalues --- 0.40251 0.40368 0.41020 0.41917 0.42444 Eigenvalues --- 0.43014 0.44515 0.45516 0.45963 0.46725 Eigenvalues --- 0.46880 0.46960 0.47594 0.47783 0.48106 Eigenvalues --- 0.48445 0.48956 0.49292 0.51416 0.52230 Eigenvalues --- 0.52777 0.53984 0.54603 0.56595 0.59604 Eigenvalues --- 0.62938 0.68230 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.43892481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74394032D-03 Quartic linear search produced a step of -0.85029. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11185 0.00000 -0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 -0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 0.00000 1.92663 A23 1.87226 0.00000 -0.00000 0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 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 1.94610 -0.00000 -0.00000 0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 -0.00000 0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A36 1.89653 0.00000 -0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 -0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.031021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976623 6.695394 2 9 0 -1.994767 10.815127 2.800205 3 9 0 2.386997 9.360152 -0.036057 4 8 0 1.081037 8.426398 4.479609 5 7 0 1.111819 11.204078 5.090520 6 7 0 2.122446 10.931599 5.940786 7 7 0 2.691254 12.623073 4.552819 8 7 0 -0.489715 7.380868 6.490453 9 7 0 3.765521 4.212382 11.970402 10 6 0 3.042670 11.807302 5.578977 11 6 0 1.467960 12.209514 4.271977 12 6 0 -0.110356 10.433929 5.116186 13 6 0 -0.055257 9.193683 4.184242 14 6 0 -1.352896 8.342839 4.379035 15 6 0 -1.366124 7.118932 3.456153 16 6 0 -1.476020 7.894196 5.808475 17 6 0 -2.183958 7.277369 8.050520 18 6 0 -0.864687 7.031802 7.769189 19 6 0 2.980424 4.692452 11.260115 20 6 0 0.122881 6.437199 8.679386 21 6 0 -0.115388 6.360292 10.059255 22 6 0 0.815460 5.786650 10.908693 23 6 0 2.015179 5.282153 10.387288 24 6 0 2.268704 5.360200 9.011601 25 6 0 1.328072 5.933206 8.170884 26 6 0 0.068977 9.646646 2.734862 27 6 0 1.185377 9.289437 1.978297 28 6 0 1.299920 9.719921 0.665793 29 6 0 0.336113 10.505729 0.054413 30 6 0 -0.782376 10.869068 0.796875 31 6 0 -0.895020 10.438600 2.108452 32 1 0 4.000050 11.862255 6.079887 33 1 0 0.813331 12.606005 3.508323 34 1 0 0.898010 7.979858 5.329452 35 1 0 -2.211513 8.977296 4.142466 36 1 0 -2.733952 7.070023 8.957316 37 1 0 -1.029283 6.766958 10.479608 38 1 0 0.623734 5.734122 11.974937 39 1 0 3.197099 4.969582 8.608862 40 1 0 1.518935 5.987331 7.104956 41 1 0 1.958305 8.675429 2.423414 42 1 0 0.459682 10.823443 -0.974743 43 1 0 -1.569168 11.481947 0.371102 44 1 0 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6.333824 9.519682 4.973114 5.919695 18 C 2.540642 6.346764 8.770206 4.068424 5.337577 19 C 8.183175 11.567616 12.236955 7.970274 9.162797 20 C 3.979681 7.629904 9.467249 4.744797 6.048230 21 C 4.695256 8.721893 10.824806 6.068993 7.046746 22 C 6.069253 9.946382 11.620120 6.954992 7.955343 23 C 6.759237 10.210646 11.198859 6.757186 7.996312 24 C 6.292593 9.301336 9.893115 5.599203 7.131912 25 C 4.977816 7.982393 8.956515 4.461227 6.108805 26 C 5.260862 2.372478 3.623988 2.357418 3.010355 27 C 6.418397 3.621682 2.346596 2.648073 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835364 3.614983 2.350884 4.945796 5.143130 30 C 6.922452 2.342249 3.607704 4.795986 4.704848 31 C 5.602145 1.352677 4.066154 3.684582 3.675063 32 H 7.998856 6.913076 6.802002 4.783999 3.123128 33 H 6.772036 3.405009 5.057135 4.299324 2.134911 34 H 4.096907 4.775353 5.736809 0.977307 3.240123 35 H 2.843545 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244460 10.599508 6.036866 6.843425 37 H 4.419114 8.734590 11.356709 6.573217 7.301686 38 H 6.765921 10.809665 12.669695 7.977306 8.806466 39 H 7.118198 9.739936 9.729748 5.786019 7.456277 40 H 4.921997 7.361018 7.945031 3.610159 5.606973 41 H 6.555301 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112085 43 H 7.364161 2.554668 4.507664 5.765397 5.434870 44 H 4.146836 2.310685 6.149815 3.359343 2.072134 45 H 3.494230 3.840523 6.765637 2.719266 2.043480 46 H 4.204427 4.648743 5.471406 2.622321 5.176758 47 H 3.462228 4.386516 6.569996 3.940023 5.954566 48 H 4.608837 3.468040 4.877595 3.358111 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442208 6.430684 0.000000 9 N 9.176264 11.265625 7.627330 0.000000 10 C 1.320823 1.357194 5.736014 9.952669 0.000000 11 C 2.201441 1.321495 5.663034 11.335724 2.085602 12 C 2.431676 3.599826 3.369527 10.035455 3.470145 13 C 3.293659 4.409068 2.965411 10.001799 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925356 3.169177 10.357328 6.776774 16 C 4.710869 6.426906 1.304377 8.888130 5.981942 17 C 6.029054 8.036053 2.305424 7.756025 7.344825 18 C 5.241606 7.365599 1.377539 6.858436 6.547508 19 C 8.243684 10.390677 6.482215 1.162477 9.104959 20 C 5.630081 7.867027 2.461140 5.389752 6.853882 21 C 6.547254 8.798892 3.730689 4.829850 7.727622 22 C 7.270406 9.521156 4.875023 3.508333 8.343535 23 C 7.190210 9.401448 5.085707 2.591207 8.170261 24 C 6.363315 8.532796 4.248313 3.508910 7.344866 25 C 5.530669 7.726771 2.867738 4.831017 6.645512 26 C 4.018183 4.363533 4.421579 11.335381 4.647610 27 C 4.390458 4.473137 5.177656 11.501121 4.770124 28 C 5.474511 5.047085 6.526916 12.814303 5.615489 29 C 6.166177 5.501408 7.202039 13.905317 6.288112 30 C 5.907769 5.408304 6.683564 13.778336 6.195140 31 C 4.902544 4.858828 5.358725 12.559637 5.424324 32 H 2.100207 2.150286 6.356838 9.657832 1.081900 33 H 3.230217 2.148920 6.155737 12.279052 3.145710 34 H 3.253575 5.037691 1.905910 8.155900 4.394446 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898972 8.925738 3.349423 7.712843 8.199045 37 H 6.919432 9.124873 4.072024 5.633690 8.124165 38 H 8.103757 10.335382 5.833619 3.490922 9.145659 39 H 6.619603 8.676594 4.888205 3.492335 7.480539 40 H 5.115203 7.205609 2.520760 5.645366 6.206645 41 H 4.182004 4.544829 4.920315 10.692511 4.576249 42 H 7.113440 6.226758 8.275376 14.906760 7.112739 43 H 6.704647 6.077838 7.445169 14.691809 6.963970 44 H 3.259578 3.955577 4.080091 10.965196 4.116275 45 H 2.520675 4.186071 2.760390 9.208966 3.749305 46 H 5.634812 6.959337 2.985564 9.629303 6.662748 47 H 6.634123 7.914804 3.468621 10.540029 7.738633 48 H 6.076930 6.932238 4.175810 11.318465 6.976697 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532917 0.000000 16 C 5.445165 2.965561 2.519001 1.503242 2.479219 17 C 7.206937 4.782678 4.811624 3.912248 4.669278 18 C 6.669365 4.379715 4.263888 3.667465 4.342960 19 C 10.374383 8.959093 8.918767 8.913598 9.256463 20 C 7.386075 5.359538 5.276007 4.929745 5.473943 21 C 8.379318 6.405348 6.522844 6.142216 6.763197 22 C 9.258776 7.483814 7.588429 7.339775 7.878745 23 C 9.256609 7.670934 7.620010 7.537296 7.927648 24 C 8.367696 6.824729 6.587851 6.593390 6.867905 25 C 7.390067 5.626435 5.332694 5.231830 5.558177 26 C 3.299722 2.514494 1.523586 2.534747 2.994849 27 C 3.723933 3.582616 2.532694 3.619727 3.661327 28 C 4.385302 4.722784 3.806957 4.766755 4.653928 29 C 4.687410 5.081932 4.350877 5.121836 5.093117 30 C 4.351683 4.392881 3.848360 4.420317 4.634226 31 C 3.660690 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211551 6.628214 7.627512 33 H 1.081162 2.855930 3.585423 4.860583 5.904297 34 H 4.396941 2.661720 1.921873 2.470146 3.062147 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125443 5.740505 5.870908 4.948538 5.668874 37 H 8.625099 6.561814 6.816843 6.309130 7.040332 38 H 10.098466 8.346829 8.551288 8.271046 8.857027 39 H 8.614819 7.279914 6.928067 7.069141 7.210625 40 H 6.836953 5.136345 4.614037 4.607220 4.787259 41 H 4.018380 3.823965 2.724617 3.859938 3.813275 42 H 5.519592 6.129933 5.434742 6.172664 6.057212 43 H 4.997032 5.073687 4.697672 5.095518 5.347399 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732517 4.175738 46 H 6.068608 4.220158 2.782993 2.168398 1.092502 47 H 6.834469 4.707062 3.511153 2.170152 1.092914 48 H 5.862963 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240626 5.749225 10.281075 6.755799 27 C 4.868264 7.229988 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846484 8.739528 29 C 6.573672 8.983918 8.545633 12.897841 9.538792 30 C 5.869169 8.214627 7.958928 12.719616 9.088175 31 C 4.527882 6.852948 6.606900 11.479991 7.760444 32 H 6.768051 7.946479 7.060644 8.903958 7.156890 33 H 5.721274 7.616407 7.214046 11.287643 8.079033 34 H 2.423390 4.170878 3.155665 7.093394 3.768644 35 H 2.118877 4.261853 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581541 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881616 4.632053 2.674489 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885034 7.125815 6.264831 9.746595 6.893159 42 H 7.638029 10.050813 9.622206 13.915277 10.609184 43 H 6.515034 8.776668 8.662088 13.614941 9.866108 44 H 3.376795 5.133219 5.001455 9.872555 6.121829 45 H 2.554154 3.920914 3.532022 8.118915 4.475619 46 H 2.763858 4.791743 4.182527 8.565534 5.078162 47 H 2.689344 4.480406 4.393032 9.430193 5.579028 48 H 3.434342 5.703704 5.399234 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070189 9.021981 7.912641 6.702634 27 C 8.693317 9.599913 9.351900 8.128953 7.045054 28 C 10.076077 10.982819 10.710409 9.465634 8.406331 29 C 10.839067 11.845458 11.699287 10.509167 9.368514 30 C 10.323063 11.429476 11.446221 10.350770 9.121006 31 C 8.969709 10.100030 10.178277 9.135248 7.873614 32 H 7.940013 8.388800 8.111176 7.339566 6.831205 33 H 9.098691 10.063254 10.119457 9.214439 8.156635 34 H 5.101079 5.995407 5.840153 4.722249 3.528098 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928287 4.248911 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656839 7.381823 6.399250 42 H 11.916356 12.911697 12.736610 11.525913 10.407259 43 H 11.054644 12.213259 12.312960 11.263360 10.000957 44 H 7.088656 8.245746 8.555111 7.776979 6.541128 45 H 5.419268 6.517959 6.812294 6.091305 4.901668 46 H 6.433247 7.420240 7.299550 6.144492 4.914651 47 H 6.774060 7.930407 8.086444 7.124093 5.812646 48 H 7.825995 8.928264 8.927690 7.816099 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600431 6.418155 7.181291 7.195015 33 H 3.148033 3.671379 4.079979 4.070429 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053582 4.100514 36 H 7.294815 8.306241 9.593927 10.024523 9.210547 37 H 8.335459 9.140018 10.509812 11.159185 10.518726 38 H 10.049607 10.624902 12.010020 12.843281 12.381191 39 H 8.134123 8.165327 9.447611 10.583608 10.567275 40 H 5.881385 6.107192 7.446007 8.457254 8.301763 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321367 3.651466 4.732516 5.438064 5.221075 47 H 4.004031 4.723072 5.635212 5.956311 5.402185 48 H 2.662847 3.187462 3.923795 4.232186 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025815 4.972416 0.000000 35 H 2.829448 7.117592 4.766482 3.474615 0.000000 36 H 7.850854 8.751678 8.539428 5.213477 5.205133 37 H 9.141949 8.403202 9.278390 5.631136 6.814883 38 H 11.035681 9.149052 10.906067 7.020045 8.938927 39 H 9.429259 7.385756 9.487508 5.010200 8.078586 40 H 7.113791 6.459213 7.565745 2.740096 5.624276 41 H 3.368893 5.262546 4.235259 3.170663 4.520359 42 H 3.389605 7.961228 4.837404 6.929718 6.060477 43 H 2.135752 7.984426 4.096579 6.552620 4.572644 44 H 2.806449 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599010 3.786429 2.555022 3.024792 46 H 4.246087 7.405782 6.245003 2.639538 3.062179 47 H 4.424394 8.587176 6.821986 3.871029 2.512282 48 H 3.062549 7.870453 5.725241 3.737047 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707943 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801717 10.082855 7.316262 5.416249 42 H 11.087527 12.242315 13.914824 11.558834 9.475840 43 H 9.723418 11.167117 13.133747 11.532081 9.223447 44 H 6.023882 7.103701 9.055094 8.290356 6.096553 45 H 4.826055 5.525884 7.338658 6.660656 4.587124 46 H 5.803152 6.868298 8.444927 6.372310 4.036972 47 H 5.371113 6.958227 8.858581 7.544072 5.157598 48 H 6.700437 8.105742 9.917375 8.081585 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490526 6.393231 6.056354 4.762132 4.403985 47 H 4.891519 6.870279 5.982083 4.903903 4.822646 48 H 3.550615 5.129085 4.542025 4.412053 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303376 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601781275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= -0.000004 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000044 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3146 1518. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000597 0.000000274 2 9 0.000000315 0.000001069 0.000000648 3 9 -0.000000320 0.000000479 -0.000000046 4 8 -0.000000147 -0.000000015 -0.000000085 5 7 0.000000605 -0.000000291 0.000000448 6 7 0.000000594 -0.000000498 0.000000142 7 7 0.000001048 -0.000000405 0.000000540 8 7 -0.000000089 0.000000016 -0.000000140 9 7 -0.000000426 -0.000002050 -0.000001098 10 6 0.000000839 -0.000000668 0.000000325 11 6 0.000000755 -0.000000070 0.000000650 12 6 0.000000479 0.000000279 0.000000415 13 6 0.000000090 0.000000318 0.000000193 14 6 -0.000000176 0.000000584 0.000000085 15 6 -0.000000524 0.000000841 -0.000000083 16 6 -0.000000160 0.000000433 0.000000140 17 6 -0.000000157 0.000000076 -0.000000016 18 6 -0.000000177 0.000000015 -0.000000244 19 6 -0.000000555 -0.000001617 -0.000001101 20 6 -0.000000201 -0.000000567 -0.000000356 21 6 -0.000000047 -0.000000649 -0.000000253 22 6 -0.000000055 -0.000001189 -0.000000567 23 6 -0.000000305 -0.000001332 -0.000000697 24 6 -0.000000431 -0.000001127 -0.000000639 25 6 -0.000000386 -0.000000858 -0.000000611 26 6 0.000000011 0.000000560 0.000000230 27 6 -0.000000146 0.000000420 0.000000068 28 6 -0.000000169 0.000000647 0.000000104 29 6 -0.000000021 0.000000976 0.000000367 30 6 0.000000131 0.000001128 0.000000556 31 6 0.000000156 0.000000904 0.000000437 32 1 0.000000889 -0.000001027 0.000000249 33 1 0.000000814 0.000000244 0.000000661 34 1 -0.000000118 -0.000000163 -0.000000141 35 1 -0.000000036 0.000000852 0.000000310 36 1 -0.000000034 0.000000095 0.000000012 37 1 0.000000040 -0.000000571 -0.000000196 38 1 -0.000000078 -0.000001259 -0.000000565 39 1 -0.000000596 -0.000001266 -0.000000923 40 1 -0.000000469 -0.000000561 -0.000000587 41 1 -0.000000258 0.000000140 -0.000000122 42 1 -0.000000047 0.000001137 0.000000405 43 1 0.000000247 0.000001401 0.000000722 44 1 0.000000548 0.000000408 0.000000589 45 1 0.000000467 0.000000071 0.000000335 46 1 -0.000000666 0.000000529 -0.000000277 47 1 -0.000000672 0.000000985 -0.000000116 48 1 -0.000000559 0.000000980 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000209 RMS 0.000000035 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=-3.03D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 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 0.00295 0.00323 0.00414 0.00651 Eigenvalues --- 0.00806 0.00955 0.01132 0.01367 0.01633 Eigenvalues --- 0.01806 0.01915 0.02049 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02183 0.02186 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02421 Eigenvalues --- 0.02493 0.02508 0.03248 0.04633 0.04676 Eigenvalues --- 0.04938 0.05134 0.05458 0.05553 0.05596 Eigenvalues --- 0.05796 0.05953 0.06715 0.06875 0.07259 Eigenvalues --- 0.07449 0.08566 0.08599 0.09803 0.12731 Eigenvalues --- 0.15015 0.15577 0.15770 0.15867 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16018 0.16069 0.16169 0.16841 0.18310 Eigenvalues --- 0.18964 0.19436 0.20761 0.22018 0.22146 Eigenvalues --- 0.22419 0.22919 0.23281 0.23402 0.23976 Eigenvalues --- 0.24445 0.24694 0.24904 0.24917 0.25027 Eigenvalues --- 0.25145 0.25309 0.25801 0.25986 0.27581 Eigenvalues --- 0.27759 0.29482 0.29802 0.30697 0.31435 Eigenvalues --- 0.32810 0.33687 0.34452 0.34509 0.34548 Eigenvalues --- 0.34665 0.34750 0.34819 0.35334 0.35403 Eigenvalues --- 0.35419 0.35479 0.35493 0.35498 0.35620 Eigenvalues --- 0.35752 0.35899 0.35978 0.36580 0.36868 Eigenvalues --- 0.40266 0.40379 0.41010 0.41916 0.42447 Eigenvalues --- 0.43008 0.44529 0.45515 0.46019 0.46724 Eigenvalues --- 0.46884 0.46959 0.47593 0.47783 0.48106 Eigenvalues --- 0.48451 0.48931 0.49339 0.51455 0.52225 Eigenvalues --- 0.52734 0.53984 0.54594 0.56573 0.59604 Eigenvalues --- 0.62901 0.68207 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.63379515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78427470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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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 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.561069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976600 6.695386 2 9 0 -1.994763 10.815133 2.800210 3 9 0 2.386995 9.360150 -0.036057 4 8 0 1.081037 8.426395 4.479609 5 7 0 1.111822 11.204076 5.090521 6 7 0 2.122454 10.931592 5.940780 7 7 0 2.691254 12.623074 4.552819 8 7 0 -0.489715 7.380870 6.490454 9 7 0 3.765524 4.212398 11.970406 10 6 0 3.042676 11.807297 5.578970 11 6 0 1.467958 12.209517 4.271982 12 6 0 -0.110354 10.433928 5.116189 13 6 0 -0.055257 9.193683 4.184244 14 6 0 -1.352897 8.342840 4.379035 15 6 0 -1.366126 7.118935 3.456150 16 6 0 -1.476023 7.894193 5.808473 17 6 0 -2.183965 7.277347 8.050511 18 6 0 -0.864690 7.031796 7.769185 19 6 0 2.980426 4.692465 11.260118 20 6 0 0.122879 6.437198 8.679384 21 6 0 -0.115385 6.360304 10.059255 22 6 0 0.815465 5.786666 10.908694 23 6 0 2.015180 5.282160 10.387290 24 6 0 2.268700 5.360194 9.011601 25 6 0 1.328067 5.933195 8.170883 26 6 0 0.068978 9.646648 2.734864 27 6 0 1.185376 9.289436 1.978298 28 6 0 1.299920 9.719921 0.665794 29 6 0 0.336114 10.505732 0.054416 30 6 0 -0.782374 10.869074 0.796879 31 6 0 -0.895018 10.438604 2.108456 32 1 0 4.000059 11.862248 6.079875 33 1 0 0.813325 12.606012 3.508333 34 1 0 0.898009 7.979855 5.329453 35 1 0 -2.211513 8.977298 4.142466 36 1 0 -2.733962 7.069988 8.957303 37 1 0 -1.029276 6.766979 10.479608 38 1 0 0.623743 5.734149 11.974940 39 1 0 3.197092 4.969570 8.608862 40 1 0 1.518926 5.987311 7.104953 41 1 0 1.958303 8.675426 2.423414 42 1 0 0.459683 10.823447 -0.974740 43 1 0 -1.569165 11.481955 0.371107 44 1 0 -0.941531 11.084422 4.839193 45 1 0 -0.251352 10.109627 6.148703 46 1 0 -0.485229 6.498884 3.638139 47 1 0 -2.260580 6.517139 3.635742 48 1 0 -1.365658 7.427278 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879133 5.595348 2.844235 0.000000 6 N 5.931138 5.179596 6.185627 3.081491 1.348542 7 N 7.626778 5.319684 5.638885 4.495584 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375115 9 N 9.342812 12.683434 13.136013 9.004236 10.161620 10 C 7.211564 5.837953 6.160111 4.060434 2.081023 11 C 6.590680 4.012588 5.246209 3.808521 1.344526 12 C 4.083921 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806221 5.595040 2.957283 5.049729 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973117 5.919709 18 C 2.540641 6.346764 8.770205 4.068423 5.337581 19 C 8.183174 11.567610 12.236952 7.970270 9.162788 20 C 3.979680 7.629902 9.467248 4.744795 6.048229 21 C 4.695256 8.721886 10.824800 6.068987 7.046735 22 C 6.069253 9.946375 11.620115 6.954986 7.955331 23 C 6.759236 10.210642 11.198857 6.757183 7.996305 24 C 6.292592 9.301336 9.893116 5.599203 7.131914 25 C 4.977814 7.982395 8.956517 4.461229 6.108811 26 C 5.260866 2.372478 3.623988 2.357418 3.010353 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835366 3.614983 2.350884 4.945795 5.143127 30 C 6.922456 2.342249 3.607705 4.795986 4.704845 31 C 5.602151 1.352677 4.066154 3.684582 3.675060 32 H 7.998878 6.913071 6.801992 4.783997 3.123128 33 H 6.772048 3.405003 5.057149 4.299332 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240124 35 H 2.843548 2.286103 6.225183 3.355301 4.111193 36 H 2.447725 7.244468 10.599507 6.036869 6.843445 37 H 4.419114 8.734578 11.356700 6.573208 7.301670 38 H 6.765922 10.809655 12.669688 7.977298 8.806450 39 H 7.118196 9.739939 9.729752 5.786023 7.456282 40 H 4.921995 7.361025 7.945036 3.610167 5.606987 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112083 43 H 7.364166 2.554668 4.507664 5.765397 5.434866 44 H 4.146850 2.310685 6.149817 3.359343 2.072134 45 H 3.494250 3.840524 6.765637 2.719266 2.043480 46 H 4.204418 4.648744 5.471401 2.622319 5.176757 47 H 3.462215 4.386516 6.569990 3.940021 5.954566 48 H 4.608831 3.468041 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430683 0.000000 9 N 9.176254 11.265617 7.627329 0.000000 10 C 1.320823 1.357194 5.736013 9.952661 0.000000 11 C 2.201441 1.321495 5.663032 11.335716 2.085602 12 C 2.431676 3.599826 3.369522 10.035445 3.470145 13 C 3.293656 4.409069 2.965408 10.001794 4.286424 14 C 4.606381 5.891159 2.475592 10.044286 5.723929 15 C 5.734102 6.925356 3.169180 10.357332 6.776772 16 C 4.710874 6.426910 1.304377 8.888129 5.981947 17 C 6.029073 8.036069 2.305424 7.756024 7.344845 18 C 5.241613 7.365606 1.377539 6.858436 6.547516 19 C 8.243675 10.390671 6.482214 1.162477 9.104952 20 C 5.630083 7.867030 2.461139 5.389751 6.853886 21 C 6.547246 8.798883 3.730687 4.829850 7.727615 22 C 7.270396 9.521146 4.875021 3.508333 8.343526 23 C 7.190204 9.401444 5.085707 2.591207 8.170257 24 C 6.363317 8.532802 4.248314 3.508909 7.344871 25 C 5.530676 7.726781 2.867741 4.831016 6.645522 26 C 4.018177 4.363531 4.421576 11.335376 4.647605 27 C 4.390450 4.473138 5.177654 11.501117 4.770118 28 C 5.474503 5.047085 6.526914 12.814299 5.615482 29 C 6.166170 5.501404 7.202037 13.905313 6.288104 30 C 5.907762 5.408298 6.683562 13.778331 6.195133 31 C 4.902538 4.858823 5.358722 12.559632 5.424318 32 H 2.100207 2.150286 6.356838 9.657824 1.081900 33 H 3.230216 2.148920 6.155734 12.279044 3.145710 34 H 3.253573 5.037694 1.905908 8.155896 4.394447 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.898998 8.925761 3.349423 7.712841 8.199071 37 H 6.919420 9.124857 4.072019 5.633691 8.124152 38 H 8.103743 10.335366 5.833616 3.490922 9.145644 39 H 6.619609 8.676606 4.888208 3.492334 7.480549 40 H 5.115219 7.205629 2.520765 5.645366 6.206664 41 H 4.181997 4.544833 4.920313 10.692508 4.576245 42 H 7.113432 6.226754 8.275374 14.906756 7.112731 43 H 6.704640 6.077831 7.445167 14.691804 6.963962 44 H 3.259579 3.955576 4.080085 10.965185 4.116276 45 H 2.520677 4.186071 2.760385 9.208954 3.749306 46 H 5.634808 6.959337 2.985568 9.629309 6.662746 47 H 6.634123 7.914804 3.468626 10.540037 7.738633 48 H 6.076925 6.932235 4.175812 11.318469 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379814 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206950 4.782689 4.811628 3.912248 4.669273 18 C 6.669369 4.379717 4.263888 3.667465 4.342960 19 C 10.374376 8.959083 8.918762 8.913597 9.256467 20 C 7.386075 5.359534 5.276004 4.929745 5.473945 21 C 8.379308 6.405337 6.522837 6.142213 6.763200 22 C 9.258764 7.483802 7.588422 7.339773 7.878749 23 C 9.256604 7.670926 7.620006 7.537295 7.927652 24 C 8.367700 6.824728 6.587851 6.593391 6.867908 25 C 7.390075 5.626438 5.332696 5.231831 5.558179 26 C 3.299724 2.514494 1.523586 2.534746 2.994847 27 C 3.723937 3.582616 2.532694 3.619726 3.661323 28 C 4.385306 4.722784 3.806957 4.766754 4.653925 29 C 4.687410 5.081933 4.350877 5.121835 5.093114 30 C 4.351680 4.392881 3.848360 4.420316 4.634224 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081163 2.855930 3.585427 4.860584 5.904299 34 H 4.396945 2.661719 1.921873 2.470147 3.062148 35 H 4.899237 2.735833 2.167489 1.093492 2.153886 36 H 8.125461 5.740520 5.870914 4.948538 5.668867 37 H 8.625081 6.561798 6.816833 6.309125 7.040333 38 H 10.098449 8.346813 8.551278 8.271043 8.857031 39 H 8.614829 7.279916 6.928070 7.069143 7.210629 40 H 6.836971 5.136354 4.614045 4.607224 4.787260 41 H 4.018388 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057209 43 H 4.997028 5.073686 4.697672 5.095518 5.347398 44 H 2.719045 1.091203 2.188455 2.810202 4.221158 45 H 3.299643 1.091392 2.176352 2.732519 4.175740 46 H 6.068610 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025730 2.501356 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942206 3.762444 2.451172 2.423810 25 C 4.158053 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512209 7.359940 28 C 6.122605 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545632 12.897838 9.538790 30 C 5.869168 8.214629 7.958928 12.719612 9.088173 31 C 4.527882 6.852952 6.606899 11.479986 7.760442 32 H 6.768056 7.946501 7.060653 8.903952 7.156894 33 H 5.721276 7.616417 7.214048 11.287636 8.079032 34 H 2.423391 4.170881 3.155665 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825939 2.737570 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183332 5.881613 4.632053 2.674488 3.407300 40 H 3.779785 4.033569 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609182 43 H 6.515034 8.776671 8.662088 13.614937 9.866106 44 H 3.376795 5.133228 5.001454 9.872545 6.121824 45 H 2.554158 3.920929 3.532024 8.118904 4.475616 46 H 2.763857 4.791736 4.182526 8.565539 5.078164 47 H 2.689343 4.480399 4.393032 9.430200 5.579031 48 H 3.434342 5.703700 5.399234 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029990 9.070182 9.021977 7.912641 6.702636 27 C 8.693311 9.599907 9.351897 8.128954 7.045056 28 C 10.076072 10.982814 10.710406 9.465635 8.406333 29 C 10.839060 11.845452 11.699284 10.509168 9.368516 30 C 10.323056 11.429469 11.446217 10.350771 9.121008 31 C 8.969702 10.100023 10.178273 9.135249 7.873616 32 H 7.940008 8.388792 8.111172 7.339572 6.831216 33 H 9.098678 10.063242 10.119452 9.214443 8.156642 34 H 5.101073 5.995401 5.840149 4.722249 3.528100 35 H 6.800794 8.069980 8.397428 7.540837 6.166306 36 H 2.928292 4.248914 5.272147 5.287057 4.290785 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036094 8.656836 7.381824 6.399252 42 H 11.916350 12.911691 12.736607 11.525914 10.407261 43 H 11.054637 12.213252 12.312956 11.263361 10.000959 44 H 7.088643 8.245732 8.555101 7.776976 6.541129 45 H 5.419255 6.517945 6.812285 6.091302 4.901669 46 H 6.433251 7.420244 7.299554 6.144496 4.914652 47 H 6.774066 7.930414 8.086451 7.124097 5.812648 48 H 7.825997 8.928267 8.927693 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600423 6.418145 7.181280 7.195006 33 H 3.148039 3.671390 4.079991 4.070436 3.593772 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210552 37 H 8.335449 9.140008 10.509803 11.159175 10.518715 38 H 10.049598 10.624894 12.010012 12.843272 12.381182 39 H 8.134127 8.165331 9.447615 10.583612 10.567279 40 H 5.881392 6.107199 7.446013 8.457260 8.301770 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732512 5.438061 5.221074 47 H 4.004029 4.723068 5.635207 5.956307 5.402182 48 H 2.662845 3.187458 3.923790 4.232182 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025815 4.972422 0.000000 35 H 2.829447 7.117592 4.766481 3.474616 0.000000 36 H 7.850859 8.751707 8.539443 5.213480 5.205135 37 H 9.141938 8.403191 9.278371 5.631127 6.814878 38 H 11.035671 9.149038 10.906048 7.020037 8.938923 39 H 9.429262 7.385766 9.487518 5.010203 8.078589 40 H 7.113797 6.459233 7.565762 2.740104 5.624280 41 H 3.368893 5.262539 4.235273 3.170663 4.520358 42 H 3.389605 7.961216 4.837411 6.929718 6.060475 43 H 2.135752 7.984417 4.096578 6.552621 4.572643 44 H 2.806450 5.153991 2.676928 3.641785 2.557001 45 H 4.104403 4.599012 3.786427 2.555021 3.024796 46 H 4.246086 7.405778 6.245007 2.639538 3.062179 47 H 4.424393 8.587175 6.821987 3.871031 2.512282 48 H 3.062547 7.870447 5.725243 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707949 2.456670 0.000000 39 H 6.301632 4.959088 4.305484 0.000000 40 H 4.763449 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801708 10.082848 7.316266 5.416255 42 H 11.087529 12.242305 13.914816 11.558838 9.475845 43 H 9.723423 11.167106 13.133737 11.532085 9.223453 44 H 6.023896 7.103682 9.055076 8.290357 6.096561 45 H 4.826074 5.525867 7.338641 6.660656 4.587133 46 H 5.803142 6.868300 8.444933 6.372313 4.036972 47 H 5.371102 6.958234 8.858590 7.544076 5.157597 48 H 6.700431 8.105743 9.917378 8.081589 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490521 6.393228 6.056353 4.762131 4.403986 47 H 4.891515 6.870274 5.982081 4.903902 4.822649 48 H 3.550610 5.129081 4.542023 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601566796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000020 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3050 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3592 1032. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 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 -0.000000075 0.000000642 0.000000267 2 9 0.000000292 0.000001066 0.000000644 3 9 -0.000000339 0.000000505 -0.000000027 4 8 -0.000000094 0.000000010 -0.000000090 5 7 0.000000707 -0.000000106 0.000000413 6 7 0.000000598 -0.000000525 0.000000245 7 7 0.000000923 -0.000000431 0.000000521 8 7 -0.000000205 0.000000015 -0.000000018 9 7 -0.000000470 -0.000002028 -0.000001135 10 6 0.000000809 -0.000000712 0.000000364 11 6 0.000000773 -0.000000091 0.000000547 12 6 0.000000548 0.000000196 0.000000427 13 6 0.000000026 0.000000300 0.000000168 14 6 -0.000000125 0.000000671 0.000000063 15 6 -0.000000551 0.000000756 -0.000000090 16 6 -0.000000056 0.000000245 0.000000069 17 6 -0.000000023 0.000000167 0.000000023 18 6 -0.000000179 -0.000000130 -0.000000296 19 6 -0.000000392 -0.000001715 -0.000000945 20 6 -0.000000239 -0.000000508 -0.000000363 21 6 -0.000000083 -0.000000756 -0.000000294 22 6 -0.000000105 -0.000001130 -0.000000585 23 6 -0.000000341 -0.000001313 -0.000000760 24 6 -0.000000466 -0.000001134 -0.000000689 25 6 -0.000000322 -0.000000742 -0.000000576 26 6 0.000000002 0.000000577 0.000000233 27 6 -0.000000102 0.000000411 0.000000032 28 6 -0.000000156 0.000000630 0.000000102 29 6 -0.000000044 0.000000985 0.000000380 30 6 0.000000156 0.000001107 0.000000521 31 6 0.000000145 0.000000950 0.000000435 32 1 0.000000892 -0.000001016 0.000000263 33 1 0.000000826 0.000000242 0.000000670 34 1 -0.000000189 -0.000000093 -0.000000154 35 1 -0.000000028 0.000000890 0.000000330 36 1 -0.000000013 0.000000158 0.000000038 37 1 0.000000018 -0.000000570 -0.000000191 38 1 -0.000000085 -0.000001270 -0.000000545 39 1 -0.000000582 -0.000001269 -0.000000931 40 1 -0.000000474 -0.000000580 -0.000000575 41 1 -0.000000246 0.000000154 -0.000000120 42 1 -0.000000046 0.000001137 0.000000415 43 1 0.000000249 0.000001392 0.000000726 44 1 0.000000565 0.000000434 0.000000550 45 1 0.000000434 -0.000000019 0.000000371 46 1 -0.000000682 0.000000536 -0.000000287 47 1 -0.000000682 0.000000979 -0.000000111 48 1 -0.000000567 0.000000982 -0.000000035 ------------------------------------------------------------------- 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 0.000000093 RMS 0.000000023 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= -2.05D-11 DEPred=-4.56D-12 R= 4.49D+00 Trust test= 4.49D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 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 --- 0.00176 0.00297 0.00323 0.00416 0.00653 Eigenvalues --- 0.00798 0.00959 0.01129 0.01366 0.01633 Eigenvalues --- 0.01805 0.01915 0.02046 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02422 Eigenvalues --- 0.02495 0.02506 0.03251 0.04637 0.04676 Eigenvalues --- 0.04928 0.05135 0.05458 0.05554 0.05596 Eigenvalues --- 0.05790 0.05950 0.06718 0.06875 0.07268 Eigenvalues --- 0.07452 0.08559 0.08600 0.09786 0.12735 Eigenvalues --- 0.15024 0.15583 0.15773 0.15856 0.15961 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16018 0.16069 0.16167 0.16836 0.18292 Eigenvalues --- 0.18989 0.19432 0.20762 0.22016 0.22134 Eigenvalues --- 0.22407 0.22920 0.23289 0.23403 0.23978 Eigenvalues --- 0.24443 0.24695 0.24904 0.24913 0.25025 Eigenvalues --- 0.25140 0.25315 0.25802 0.25997 0.27588 Eigenvalues --- 0.27762 0.29488 0.29808 0.30711 0.31429 Eigenvalues --- 0.32831 0.33688 0.34452 0.34509 0.34548 Eigenvalues --- 0.34671 0.34743 0.34818 0.35335 0.35404 Eigenvalues --- 0.35419 0.35478 0.35493 0.35498 0.35628 Eigenvalues --- 0.35754 0.35906 0.35979 0.36581 0.36865 Eigenvalues --- 0.40260 0.40386 0.40999 0.41913 0.42447 Eigenvalues --- 0.43002 0.44537 0.45514 0.45996 0.46719 Eigenvalues --- 0.46896 0.46959 0.47593 0.47787 0.48106 Eigenvalues --- 0.48465 0.48952 0.49365 0.51423 0.52203 Eigenvalues --- 0.52716 0.53986 0.54567 0.56574 0.59616 Eigenvalues --- 0.62922 0.68223 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.16949542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75504822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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-3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57680 -0.00000 0.00000 -0.00001 -0.00001 2.57679 D16 0.53667 -0.00000 0.00000 -0.00001 -0.00001 0.53666 D17 1.54076 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60481 0.00000 0.00000 -0.00001 -0.00001 -0.60481 D19 -2.64494 -0.00000 0.00000 -0.00001 -0.00001 -2.64494 D20 -0.00087 -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 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.874933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976631 6.695399 2 9 0 -1.994767 10.815125 2.800201 3 9 0 2.386998 9.360143 -0.036055 4 8 0 1.081038 8.426404 4.479614 5 7 0 1.111820 11.204085 5.090515 6 7 0 2.122446 10.931610 5.940783 7 7 0 2.691254 12.623079 4.552810 8 7 0 -0.489713 7.380873 6.490458 9 7 0 3.765517 4.212364 11.970396 10 6 0 3.042670 11.807313 5.578972 11 6 0 1.467961 12.209518 4.271968 12 6 0 -0.110356 10.433938 5.116183 13 6 0 -0.055257 9.193688 4.184245 14 6 0 -1.352895 8.342844 4.379040 15 6 0 -1.366123 7.118934 3.456161 16 6 0 -1.476019 7.894203 5.808480 17 6 0 -2.183957 7.277374 8.050524 18 6 0 -0.864687 7.031806 7.769192 19 6 0 2.980421 4.692438 11.260111 20 6 0 0.122881 6.437199 8.679388 21 6 0 -0.115394 6.360275 10.059255 22 6 0 0.815453 5.786628 10.908691 23 6 0 2.015177 5.282143 10.387286 24 6 0 2.268708 5.360207 9.011601 25 6 0 1.328077 5.933216 8.170887 26 6 0 0.068977 9.646646 2.734862 27 6 0 1.185378 9.289435 1.978298 28 6 0 1.299921 9.719914 0.665793 29 6 0 0.336113 10.505718 0.054410 30 6 0 -0.782377 10.869060 0.796871 31 6 0 -0.895021 10.438597 2.108450 32 1 0 4.000049 11.862269 6.079884 33 1 0 0.813333 12.606006 3.508310 34 1 0 0.898009 7.979864 5.329457 35 1 0 -2.211513 8.977300 4.142469 36 1 0 -2.733952 7.070027 8.957319 37 1 0 -1.029293 6.766931 10.479609 38 1 0 0.623722 5.734087 11.974934 39 1 0 3.197107 4.969599 8.608862 40 1 0 1.518945 5.987355 7.104959 41 1 0 1.958306 8.675429 2.423418 42 1 0 0.459681 10.823429 -0.974748 43 1 0 -1.569169 11.481937 0.371095 44 1 0 -0.941533 11.084430 4.839181 45 1 0 -0.251357 10.109642 6.148698 46 1 0 -0.485226 6.498885 3.638152 47 1 0 -2.260577 6.517138 3.635756 48 1 0 -1.365656 7.427273 2.407819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634460 4.241108 4.792564 0.000000 5 N 5.441355 3.879137 5.595348 2.844233 0.000000 6 N 5.931119 5.179601 6.185636 3.081494 1.348542 7 N 7.626762 5.319693 5.638883 4.495579 2.190270 8 N 2.553703 5.260919 7.401915 2.757515 4.375123 9 N 9.342813 12.683446 13.136012 9.004242 10.161646 10 C 7.211545 5.837960 6.160120 4.060435 2.081023 11 C 6.590667 4.012595 5.246202 3.808514 1.344526 12 C 4.083908 3.009997 5.825408 2.419676 1.444818 13 C 4.031217 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002816 5.874926 2.437443 3.842878 15 C 3.712554 3.806219 5.595043 2.957285 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262359 17 C 1.713050 6.333827 9.519681 4.973114 5.919701 18 C 2.540641 6.346767 8.770205 4.068424 5.337584 19 C 8.183175 11.567621 12.236952 7.970275 9.162812 20 C 3.979681 7.629908 9.467248 4.744797 6.048241 21 C 4.695256 8.721903 10.824808 6.068998 7.046767 22 C 6.069253 9.946392 11.620122 6.954997 7.955366 23 C 6.759237 10.210651 11.198857 6.757187 7.996327 24 C 6.292593 9.301336 9.893107 5.599199 7.131916 25 C 4.977816 7.982392 8.956508 4.461222 6.108806 26 C 5.260862 2.372478 3.623988 2.357418 3.010355 27 C 6.418397 3.621682 2.346596 2.648073 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835365 3.614983 2.350884 4.945796 5.143130 30 C 6.922453 2.342249 3.607704 4.795986 4.704849 31 C 5.602147 1.352677 4.066154 3.684582 3.675063 32 H 7.998857 6.913078 6.802005 4.784000 3.123128 33 H 6.772040 3.405011 5.057131 4.299322 2.134911 34 H 4.096906 4.775353 5.736809 0.977307 3.240125 35 H 2.843546 2.286102 6.225186 3.355301 4.111192 36 H 2.447725 7.244464 10.599507 6.036866 6.843433 37 H 4.419114 8.734605 11.356716 6.573225 7.301715 38 H 6.765921 10.809679 12.669700 7.977313 8.806495 39 H 7.118198 9.739932 9.729736 5.786012 7.456273 40 H 4.921998 7.361011 7.945018 3.610147 5.606962 41 H 6.555301 4.510771 2.588748 2.249346 3.771478 42 H 8.869064 4.502735 2.595553 5.990148 6.112085 43 H 7.364162 2.554668 4.507664 5.765397 5.434871 44 H 4.146840 2.310685 6.149814 3.359343 2.072135 45 H 3.494232 3.840523 6.765637 2.719266 2.043480 46 H 4.204426 4.648742 5.471404 2.622321 5.176757 47 H 3.462227 4.386513 6.569994 3.940023 5.954565 48 H 4.608838 3.468038 4.877593 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430688 0.000000 9 N 9.176284 11.265645 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952691 0.000000 11 C 2.201441 1.321495 5.663038 11.335741 2.085602 12 C 2.431676 3.599826 3.369532 10.035467 3.470145 13 C 3.293659 4.409069 2.965412 10.001802 4.286426 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925356 3.169174 10.357320 6.776774 16 C 4.710870 6.426908 1.304377 8.888129 5.981943 17 C 6.029059 8.036060 2.305424 7.756025 7.344831 18 C 5.241613 7.365607 1.377539 6.858436 6.547515 19 C 8.243702 10.390696 6.482214 1.162477 9.104979 20 C 5.630093 7.867039 2.461139 5.389752 6.853894 21 C 6.547277 8.798916 3.730691 4.829850 7.727646 22 C 7.270431 9.521182 4.875024 3.508333 8.343562 23 C 7.190228 9.401464 5.085707 2.591207 8.170279 24 C 6.363321 8.532800 4.248311 3.508909 7.344871 25 C 5.530671 7.726771 2.867737 4.831016 6.645514 26 C 4.018183 4.363533 4.421579 11.335383 4.647611 27 C 4.390458 4.473137 5.177656 11.501121 4.770125 28 C 5.474512 5.047086 6.526915 12.814301 5.615491 29 C 6.166179 5.501410 7.202038 13.905317 6.288115 30 C 5.907770 5.408306 6.683564 13.778338 6.195143 31 C 4.902545 4.858830 5.358725 12.559640 5.424326 32 H 2.100207 2.150286 6.356842 9.657856 1.081900 33 H 3.230217 2.148920 6.155740 12.279067 3.145710 34 H 3.253578 5.037693 1.905909 8.155902 4.394450 35 H 5.082958 6.123497 3.320575 10.941021 6.138318 36 H 6.898979 8.925747 3.349424 7.712844 8.199052 37 H 6.919462 9.124905 4.072026 5.633690 8.124196 38 H 8.103789 10.335416 5.833620 3.490922 9.145693 39 H 6.619601 8.676589 4.888203 3.492335 7.480536 40 H 5.115191 7.205596 2.520757 5.645366 6.206632 41 H 4.182004 4.544828 4.920314 10.692509 4.576250 42 H 7.113442 6.226761 8.275375 14.906759 7.112742 43 H 6.704648 6.077841 7.445169 14.691812 6.963972 44 H 3.259578 3.955577 4.080096 10.965210 4.116275 45 H 2.520675 4.186071 2.760397 9.208981 3.749305 46 H 5.634812 6.959337 2.985560 9.629293 6.662749 47 H 6.634124 7.914804 3.468619 10.540020 7.738634 48 H 6.076929 6.932237 4.175808 11.318457 6.976697 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445166 2.965563 2.519001 1.503242 2.479219 17 C 7.206944 4.782685 4.811626 3.912248 4.669275 18 C 6.669372 4.379723 4.263890 3.667465 4.342957 19 C 10.374399 8.959105 8.918770 8.913598 9.256455 20 C 7.386086 5.359547 5.276009 4.929745 5.473938 21 C 8.379341 6.405366 6.522852 6.142218 6.763191 22 C 9.258800 7.483833 7.588437 7.339776 7.878739 23 C 9.256624 7.670946 7.620014 7.537296 7.927641 24 C 8.367699 6.824733 6.587850 6.593388 6.867900 25 C 7.390068 5.626437 5.332692 5.231827 5.558173 26 C 3.299722 2.514494 1.523586 2.534747 2.994847 27 C 3.723931 3.582616 2.532694 3.619727 3.661326 28 C 4.385301 4.722784 3.806957 4.766755 4.653927 29 C 4.687410 5.081932 4.350877 5.121835 5.093115 30 C 4.351684 4.392881 3.848360 4.420316 4.634223 31 C 3.660691 3.108405 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211552 6.628215 7.627512 33 H 1.081163 2.855930 3.585422 4.860582 5.904295 34 H 4.396942 2.661722 1.921873 2.470145 3.062145 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125452 5.740512 5.870910 4.948538 5.668871 37 H 8.625129 6.561838 6.816855 6.309133 7.040326 38 H 10.098497 8.346852 8.551298 8.271048 8.857019 39 H 8.614815 7.279912 6.928062 7.069137 7.210621 40 H 6.836941 5.136337 4.614028 4.607215 4.787256 41 H 4.018378 3.823964 2.724617 3.859938 3.813275 42 H 5.519592 6.129933 5.434742 6.172663 6.057209 43 H 4.997034 5.073687 4.697672 5.095517 5.347396 44 H 2.719047 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732517 4.175739 46 H 6.068607 4.220159 2.782993 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541128 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485250 3.716595 1.401810 26 C 3.860725 6.240627 5.749226 10.281077 6.755801 27 C 4.868264 7.229988 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846483 8.739528 29 C 6.573672 8.983919 8.545633 12.897842 9.538792 30 C 5.869169 8.214628 7.958929 12.719618 9.088177 31 C 4.527883 6.852951 6.606901 11.479994 7.760446 32 H 6.768052 7.946485 7.060650 8.903980 7.156901 33 H 5.721276 7.616415 7.214053 11.287658 8.079043 34 H 2.423388 4.170878 3.155665 7.093396 3.768644 35 H 2.118878 4.261854 4.330359 9.796787 5.699573 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825946 2.737564 2.728299 4.581540 2.162643 38 H 6.862956 5.066142 4.646256 2.673954 3.406734 39 H 6.183329 5.881617 4.632053 2.674488 3.407300 40 H 3.779780 4.033575 2.685849 4.591079 2.151785 41 H 4.885033 7.125814 6.264830 9.746593 6.893158 42 H 7.638028 10.050814 9.622205 13.915277 10.609184 43 H 6.515034 8.776670 8.662090 13.614944 9.866110 44 H 3.376798 5.133227 5.001463 9.872569 6.121840 45 H 2.554156 3.920922 3.532032 8.118930 4.475632 46 H 2.763857 4.791738 4.182522 8.565524 5.078154 47 H 2.689343 4.480402 4.393027 9.430184 5.579021 48 H 3.434342 5.703702 5.399231 10.233806 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070195 9.021983 7.912638 6.702630 27 C 8.693322 9.599917 9.351900 8.128947 7.045049 28 C 10.076082 10.982823 10.710408 9.465628 8.406325 29 C 10.839072 11.845463 11.699288 10.509162 9.368509 30 C 10.323070 11.429483 11.446223 10.350767 9.121002 31 C 8.969717 10.100038 10.178281 9.135246 7.873611 32 H 7.940038 8.388828 8.111195 7.339572 6.831207 33 H 9.098712 10.063277 10.119471 9.214441 8.156635 34 H 5.101083 5.995411 5.840155 4.722246 3.528094 35 H 6.800801 8.069986 8.397430 7.540835 6.166303 36 H 2.928286 4.248910 5.272150 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244161 9.036102 8.656837 7.381816 6.399244 42 H 11.916362 12.911702 12.736610 11.525907 10.407253 43 H 11.054652 12.213267 12.312963 11.263358 10.000954 44 H 7.088675 8.245766 8.555124 7.776983 6.541131 45 H 5.419289 6.517980 6.812309 6.091312 4.901672 46 H 6.433238 7.420230 7.299540 6.144485 4.914644 47 H 6.774051 7.930396 8.086436 7.124088 5.812642 48 H 7.825990 8.928258 8.927683 7.816093 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617070 5.600433 6.418158 7.181295 7.195018 33 H 3.148031 3.671375 4.079975 4.070427 3.593769 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762249 4.039793 4.996891 5.053582 4.100514 36 H 7.294817 8.306242 9.593927 10.024523 9.210549 37 H 8.335470 9.140026 10.509821 11.159195 10.518738 38 H 10.049616 10.624908 12.010026 12.843289 12.381202 39 H 8.134116 8.165318 9.447601 10.583599 10.567268 40 H 5.881375 6.107180 7.445995 8.457242 8.301753 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321366 3.651465 4.732514 5.438062 5.221073 47 H 4.004029 4.723071 5.635210 5.956308 5.402181 48 H 2.662846 3.187461 3.923793 4.232183 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025819 4.972417 0.000000 35 H 2.829448 7.117593 4.766483 3.474615 0.000000 36 H 7.850856 8.751685 8.539437 5.213476 5.205134 37 H 9.141962 8.403233 9.278420 5.631143 6.814889 38 H 11.035692 9.149088 10.906096 7.020051 8.938931 39 H 9.429253 7.385753 9.487503 5.010195 8.078583 40 H 7.113782 6.459201 7.565733 2.740085 5.624272 41 H 3.368893 5.262547 4.235255 3.170663 4.520360 42 H 3.389605 7.961232 4.837402 6.929717 6.060477 43 H 2.135752 7.984429 4.096580 6.552620 4.572644 44 H 2.806449 5.153989 2.676932 3.641787 2.557001 45 H 4.104402 4.599010 3.786429 2.555025 3.024792 46 H 4.246086 7.405783 6.245001 2.639536 3.062179 47 H 4.424392 8.587177 6.821984 3.871027 2.512282 48 H 3.062546 7.870453 5.725238 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801723 10.082860 7.316251 5.416236 42 H 11.087528 12.242324 13.914832 11.558824 9.475828 43 H 9.723421 11.167130 13.133759 11.532074 9.223438 44 H 6.023891 7.103726 9.055118 8.290356 6.096547 45 H 4.826063 5.525911 7.338683 6.660657 4.587119 46 H 5.803147 6.868289 8.444916 6.372303 4.036968 47 H 5.371109 6.958217 8.858569 7.544069 5.157599 48 H 6.700434 8.105738 9.917369 8.081579 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986091 4.529429 0.000000 45 H 4.562597 7.194341 6.082805 1.772397 0.000000 46 H 3.490526 6.393228 6.056352 4.762132 4.403987 47 H 4.891519 6.870275 5.982079 4.903903 4.822647 48 H 3.550614 5.129082 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598454250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000038 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2040 997. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000102 0.000000523 0.000000141 2 9 0.000000355 0.000001059 0.000000617 3 9 -0.000000286 0.000000475 -0.000000086 4 8 -0.000000127 -0.000000023 -0.000000171 5 7 0.000000528 -0.000000116 0.000000350 6 7 0.000000753 -0.000000534 0.000000387 7 7 0.000000907 -0.000000442 0.000000509 8 7 -0.000000290 0.000000111 -0.000000368 9 7 -0.000000442 -0.000002034 -0.000001111 10 6 0.000000838 -0.000000711 0.000000274 11 6 0.000000830 0.000000025 0.000000606 12 6 0.000000359 0.000000079 0.000000336 13 6 0.000000035 0.000000415 0.000000106 14 6 -0.000000173 0.000000578 0.000000268 15 6 -0.000000527 0.000000797 -0.000000054 16 6 -0.000000176 0.000000512 -0.000000044 17 6 -0.000000153 0.000000162 -0.000000034 18 6 -0.000000078 -0.000000197 0.000000167 19 6 -0.000000333 -0.000001759 -0.000000899 20 6 -0.000000159 -0.000000558 -0.000000310 21 6 -0.000000141 -0.000000701 -0.000000462 22 6 -0.000000186 -0.000001068 -0.000000522 23 6 -0.000000357 -0.000001298 -0.000000719 24 6 -0.000000463 -0.000001126 -0.000000886 25 6 -0.000000436 -0.000000731 -0.000000550 26 6 0.000000057 0.000000550 0.000000211 27 6 -0.000000201 0.000000431 0.000000099 28 6 -0.000000193 0.000000622 0.000000194 29 6 0.000000016 0.000000993 0.000000311 30 6 0.000000106 0.000001148 0.000000558 31 6 0.000000149 0.000000879 0.000000532 32 1 0.000000886 -0.000001039 0.000000235 33 1 0.000000837 0.000000231 0.000000743 34 1 -0.000000102 -0.000000167 -0.000000068 35 1 0.000000025 0.000000852 0.000000340 36 1 -0.000000017 0.000000094 0.000000058 37 1 0.000000084 -0.000000556 -0.000000189 38 1 -0.000000048 -0.000001233 -0.000000510 39 1 -0.000000578 -0.000001313 -0.000000913 40 1 -0.000000487 -0.000000625 -0.000000582 41 1 -0.000000272 0.000000145 -0.000000142 42 1 -0.000000044 0.000001143 0.000000394 43 1 0.000000238 0.000001415 0.000000712 44 1 0.000000604 0.000000420 0.000000614 45 1 0.000000492 0.000000086 0.000000339 46 1 -0.000000695 0.000000544 -0.000000306 47 1 -0.000000669 0.000000968 -0.000000134 48 1 -0.000000566 0.000000975 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 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 0.000000225 RMS 0.000000043 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= -3.64D-12 DEPred=-6.87D-12 R= 5.29D-01 Trust test= 5.29D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00181 0.00292 0.00323 0.00413 0.00645 Eigenvalues --- 0.00810 0.00956 0.01137 0.01365 0.01633 Eigenvalues --- 0.01806 0.01917 0.02050 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02184 0.02186 0.02192 Eigenvalues --- 0.02197 0.02210 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02421 Eigenvalues --- 0.02495 0.02512 0.03249 0.04634 0.04676 Eigenvalues --- 0.04952 0.05137 0.05455 0.05553 0.05595 Eigenvalues --- 0.05812 0.05958 0.06719 0.06870 0.07264 Eigenvalues --- 0.07447 0.08568 0.08601 0.09815 0.12726 Eigenvalues --- 0.14995 0.15578 0.15772 0.15866 0.15961 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16018 0.16071 0.16164 0.16849 0.18310 Eigenvalues --- 0.18957 0.19426 0.20704 0.22021 0.22179 Eigenvalues --- 0.22452 0.22919 0.23273 0.23401 0.23974 Eigenvalues --- 0.24442 0.24692 0.24898 0.24920 0.25024 Eigenvalues --- 0.25138 0.25315 0.25803 0.26018 0.27546 Eigenvalues --- 0.27748 0.29490 0.29796 0.30689 0.31440 Eigenvalues --- 0.32820 0.33676 0.34454 0.34509 0.34550 Eigenvalues --- 0.34667 0.34740 0.34818 0.35335 0.35405 Eigenvalues --- 0.35419 0.35477 0.35493 0.35496 0.35626 Eigenvalues --- 0.35754 0.35900 0.35977 0.36589 0.36863 Eigenvalues --- 0.40263 0.40384 0.41013 0.41919 0.42448 Eigenvalues --- 0.43016 0.44527 0.45515 0.46041 0.46731 Eigenvalues --- 0.46874 0.46959 0.47593 0.47781 0.48106 Eigenvalues --- 0.48477 0.48925 0.49316 0.51431 0.52194 Eigenvalues --- 0.52700 0.53984 0.54557 0.56560 0.59601 Eigenvalues --- 0.62917 0.68223 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.16489630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80794644D-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 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 0.00000 -0.00001 -0.00001 1.27960 D6 -0.82507 0.00000 0.00000 -0.00001 -0.00001 -0.82508 D7 -2.92436 -0.00000 0.00000 -0.00001 -0.00001 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 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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 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.336372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976589 6.695379 2 9 0 -1.994762 10.815133 2.800214 3 9 0 2.386999 9.360160 -0.036055 4 8 0 1.081037 8.426389 4.479607 5 7 0 1.111819 11.204072 5.090524 6 7 0 2.122457 10.931584 5.940775 7 7 0 2.691242 12.623081 4.552828 8 7 0 -0.489716 7.380864 6.490449 9 7 0 3.765524 4.212409 11.970411 10 6 0 3.042673 11.807296 5.578970 11 6 0 1.467947 12.209522 4.271993 12 6 0 -0.110354 10.433920 5.116193 13 6 0 -0.055257 9.193678 4.184244 14 6 0 -1.352896 8.342835 4.379031 15 6 0 -1.366124 7.118931 3.456143 16 6 0 -1.476023 7.894184 5.808468 17 6 0 -2.183966 7.277338 8.050506 18 6 0 -0.864691 7.031790 7.769181 19 6 0 2.980426 4.692473 11.260121 20 6 0 0.122879 6.437196 8.679382 21 6 0 -0.115371 6.360335 10.059257 22 6 0 0.815478 5.786701 10.908698 23 6 0 2.015180 5.282166 10.387291 24 6 0 2.268688 5.360168 9.011598 25 6 0 1.328055 5.933166 8.170878 26 6 0 0.068979 9.646648 2.734865 27 6 0 1.185378 9.289439 1.978298 28 6 0 1.299923 9.719929 0.665797 29 6 0 0.336118 10.505742 0.054420 30 6 0 -0.782371 10.869081 0.796884 31 6 0 -0.895016 10.438607 2.108459 32 1 0 4.000059 11.862245 6.079870 33 1 0 0.813308 12.606023 3.508352 34 1 0 0.898010 7.979848 5.329449 35 1 0 -2.211513 8.977293 4.142463 36 1 0 -2.733962 7.069978 8.957298 37 1 0 -1.029252 6.767034 10.479610 38 1 0 0.623767 5.734209 11.974947 39 1 0 3.197070 4.969521 8.608858 40 1 0 1.518903 5.987258 7.104945 41 1 0 1.958304 8.675427 2.423413 42 1 0 0.459688 10.823461 -0.974735 43 1 0 -1.569161 11.481965 0.371114 44 1 0 -0.941533 11.084413 4.839199 45 1 0 -0.251350 10.109616 6.148706 46 1 0 -0.485228 6.498880 3.638132 47 1 0 -2.260579 6.517135 3.635732 48 1 0 -1.365654 7.427277 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441370 3.879129 5.595347 2.844238 0.000000 6 N 5.931143 5.179592 6.185616 3.081488 1.348542 7 N 7.626778 5.319677 5.638888 4.495592 2.190270 8 N 2.553703 5.260913 7.401915 2.757512 4.375114 9 N 9.342811 12.683429 13.136015 9.004235 10.161611 10 C 7.211568 5.837947 6.160104 4.060437 2.081023 11 C 6.590678 4.012581 5.246217 3.808530 1.344526 12 C 4.083920 3.009995 5.825409 2.419677 1.444818 13 C 4.031222 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002818 5.874925 2.437443 3.842879 15 C 3.712547 3.806224 5.595041 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262362 17 C 1.713050 6.333827 9.519681 4.973116 5.919707 18 C 2.540641 6.346762 8.770205 4.068423 5.337577 19 C 8.183174 11.567605 12.236954 7.970269 9.162780 20 C 3.979680 7.629899 9.467248 4.744793 6.048223 21 C 4.695257 8.721871 10.824792 6.068976 7.046707 22 C 6.069254 9.946361 11.620108 6.954976 7.955305 23 C 6.759235 10.210637 11.198858 6.757181 7.996297 24 C 6.292590 9.301341 9.893127 5.599212 7.131927 25 C 4.977813 7.982402 8.956528 4.461240 6.108828 26 C 5.260866 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621681 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835367 3.614983 2.350884 4.945795 5.143124 30 C 6.922456 2.342249 3.607705 4.795986 4.704840 31 C 5.602150 1.352677 4.066154 3.684582 3.675056 32 H 7.998883 6.913064 6.801979 4.783998 3.123128 33 H 6.772043 3.404996 5.057168 4.299343 2.134911 34 H 4.096912 4.775354 5.736809 0.977307 3.240126 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843442 37 H 4.419115 8.734555 11.356684 6.573189 7.301625 38 H 6.765923 10.809636 12.669676 7.977284 8.806411 39 H 7.118194 9.739951 9.729771 5.786039 7.456310 40 H 4.921992 7.361041 7.945057 3.610192 5.607027 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869065 4.502735 2.595553 5.990148 6.112079 43 H 7.364166 2.554668 4.507664 5.765397 5.434861 44 H 4.146846 2.310684 6.149819 3.359343 2.072134 45 H 3.494251 3.840525 6.765636 2.719264 2.043480 46 H 4.204418 4.648746 5.471404 2.622319 5.176759 47 H 3.462215 4.386518 6.569991 3.940022 5.954566 48 H 4.608831 3.468044 4.877590 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430685 0.000000 9 N 9.176246 11.265613 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952655 0.000000 11 C 2.201441 1.321495 5.663032 11.335710 2.085602 12 C 2.431677 3.599826 3.369518 10.035435 3.470145 13 C 3.293654 4.409072 2.965406 10.001790 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734101 6.925360 3.169182 10.357338 6.776773 16 C 4.710877 6.426913 1.304377 8.888129 5.981951 17 C 6.029076 8.036068 2.305424 7.756023 7.344847 18 C 5.241613 7.365604 1.377539 6.858435 6.547517 19 C 8.243667 10.390667 6.482214 1.162477 9.104947 20 C 5.630079 7.867027 2.461140 5.389751 6.853884 21 C 6.547219 8.798854 3.730684 4.829850 7.727587 22 C 7.270369 9.521118 4.875019 3.508333 8.343499 23 C 7.190197 9.401439 5.085707 2.591207 8.170252 24 C 6.363333 8.532825 4.248317 3.508909 7.344893 25 C 5.530697 7.726806 2.867744 4.831016 6.645548 26 C 4.018170 4.363532 4.421575 11.335374 4.647600 27 C 4.390442 4.473142 5.177654 11.501117 4.770113 28 C 5.474493 5.047086 6.526914 12.814300 5.615474 29 C 6.166160 5.501400 7.202037 13.905312 6.288094 30 C 5.907753 5.408292 6.683561 13.778329 6.195123 31 C 4.902532 4.858818 5.358721 12.559628 5.424311 32 H 2.100207 2.150286 6.356841 9.657819 1.081900 33 H 3.230216 2.148920 6.155734 12.279038 3.145710 34 H 3.253572 5.037701 1.905908 8.155894 4.394451 35 H 5.082959 6.123494 3.320574 10.941018 6.138318 36 H 6.899001 8.925758 3.349423 7.712839 8.199073 37 H 6.919376 9.124807 4.072013 5.633691 8.124105 38 H 8.103703 10.335322 5.833613 3.490922 9.145602 39 H 6.619641 8.676648 4.888212 3.492334 7.480590 40 H 5.115263 7.205680 2.520772 5.645366 6.206715 41 H 4.181989 4.544841 4.920313 10.692509 4.576243 42 H 7.113422 6.226750 8.275374 14.906756 7.112720 43 H 6.704632 6.077822 7.445166 14.691801 6.963951 44 H 3.259580 3.955574 4.080078 10.965173 4.116275 45 H 2.520679 4.186070 2.760380 9.208940 3.749307 46 H 5.634807 6.959345 2.985570 9.629316 6.662749 47 H 6.634122 7.914807 3.468630 10.540045 7.738634 48 H 6.076921 6.932238 4.175814 11.318474 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541645 1.563888 0.000000 15 C 5.883170 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965562 2.519001 1.503242 2.479219 17 C 7.206946 4.782685 4.811626 3.912249 4.669275 18 C 6.669365 4.379710 4.263885 3.667465 4.342963 19 C 10.374370 8.959073 8.918759 8.913598 9.256472 20 C 7.386070 5.359526 5.276001 4.929745 5.473949 21 C 8.379278 6.405311 6.522823 6.142210 6.763207 22 C 9.258737 7.483778 7.588410 7.339770 7.878757 23 C 9.256598 7.670916 7.620002 7.537296 7.927657 24 C 8.367718 6.824734 6.587858 6.593395 6.867910 25 C 7.390096 5.626447 5.332705 5.231835 5.558180 26 C 3.299727 2.514494 1.523586 2.534746 2.994848 27 C 3.723945 3.582616 2.532694 3.619726 3.661324 28 C 4.385312 4.722784 3.806957 4.766754 4.653926 29 C 4.687412 5.081932 4.350877 5.121835 5.093117 30 C 4.351678 4.392880 3.848360 4.420317 4.634226 31 C 3.660685 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211548 6.628215 7.627509 33 H 1.081162 2.855929 3.585433 4.860586 5.904306 34 H 4.396952 2.661719 1.921873 2.470148 3.062149 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125456 5.740515 5.870912 4.948539 5.668869 37 H 8.625032 6.561758 6.816810 6.309117 7.040341 38 H 10.098407 8.346780 8.551261 8.271038 8.857040 39 H 8.614864 7.279933 6.928083 7.069149 7.210629 40 H 6.837015 5.136382 4.614066 4.607231 4.787256 41 H 4.018399 3.823965 2.724617 3.859936 3.813271 42 H 5.519593 6.129933 5.434742 6.172663 6.057211 43 H 4.997022 5.073686 4.697672 5.095518 5.347400 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176352 2.732521 4.175741 46 H 6.068617 4.220158 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511152 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541132 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749222 10.281068 6.755795 27 C 4.868264 7.229989 6.544775 10.512208 7.359940 28 C 6.122605 8.522774 7.897450 11.846481 8.739526 29 C 6.573672 8.983919 8.545632 12.897837 9.538789 30 C 5.869169 8.214629 7.958926 12.719609 9.088171 31 C 4.527882 6.852951 6.606897 11.479983 7.760439 32 H 6.768061 7.946505 7.060656 8.903948 7.156894 33 H 5.721276 7.616410 7.214043 11.287630 8.079026 34 H 2.423393 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330357 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825934 2.737576 2.728296 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183335 5.881609 4.632052 2.674488 3.407300 40 H 3.779789 4.033564 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746593 6.893157 42 H 7.638028 10.050814 9.622204 13.915273 10.609181 43 H 6.515034 8.776670 8.662086 13.614934 9.866104 44 H 3.376792 5.133220 5.001445 9.872533 6.121813 45 H 2.554159 3.920925 3.532017 8.118891 4.475605 46 H 2.763857 4.791738 4.182529 8.565546 5.078169 47 H 2.689344 4.480403 4.393037 9.430209 5.579038 48 H 3.434342 5.703702 5.399236 10.233822 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029978 9.070171 9.021975 7.912649 6.702645 27 C 8.693301 9.599898 9.351897 8.128963 7.045067 28 C 10.076062 10.982805 10.710406 9.465645 8.406343 29 C 10.839050 11.845442 11.699283 10.509177 9.368526 30 C 10.323044 11.429458 11.446215 10.350779 9.121016 31 C 8.969689 10.100011 10.178270 9.135255 7.873624 32 H 7.939981 8.388765 8.111169 7.339597 6.831244 33 H 9.098649 10.063214 10.119446 9.214459 8.156661 34 H 5.101063 5.995392 5.840148 4.722256 3.528110 35 H 6.800789 8.069975 8.397427 7.540840 6.166310 36 H 2.928297 4.248917 5.272145 5.287051 4.290778 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036087 8.656837 7.381834 6.399263 42 H 11.916340 12.911682 12.736607 11.525923 10.407270 43 H 11.054624 12.213240 12.312953 11.263368 10.000967 44 H 7.088614 8.245706 8.555089 7.776980 6.541135 45 H 5.419226 6.517918 6.812272 6.091306 4.901676 46 H 6.433260 7.420254 7.299561 6.144498 4.914653 47 H 6.774081 7.930429 8.086459 7.124098 5.812646 48 H 7.826003 8.928272 8.927697 7.816105 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181268 7.194995 33 H 3.148048 3.671407 4.080007 4.070446 3.593775 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335428 9.139990 10.509785 11.159156 10.518694 38 H 10.049582 10.624879 12.009998 12.843257 12.381165 39 H 8.134142 8.165348 9.447633 10.583629 10.567294 40 H 5.881412 6.107220 7.446033 8.457280 8.301788 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732515 5.438065 5.221077 47 H 4.004029 4.723069 5.635209 5.956309 5.402184 48 H 2.662846 3.187458 3.923791 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431164 5.025818 4.972430 0.000000 35 H 2.829447 7.117592 4.766479 3.474617 0.000000 36 H 7.850858 8.751712 8.539434 5.213480 5.205136 37 H 9.141916 8.403146 9.278321 5.631111 6.814867 38 H 11.035654 9.148995 10.906007 7.020025 8.938916 39 H 9.429276 7.385812 9.487551 5.010216 8.078594 40 H 7.113816 6.459287 7.565804 2.740129 5.624288 41 H 3.368892 5.262533 4.235291 3.170663 4.520358 42 H 3.389605 7.961202 4.837421 6.929718 6.060475 43 H 2.135752 7.984405 4.096576 6.552621 4.572644 44 H 2.806451 5.153991 2.676924 3.641783 2.556999 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405779 6.245017 2.639540 3.062179 47 H 4.424394 8.587176 6.821991 3.871032 2.512282 48 H 3.062550 7.870444 5.725250 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305484 0.000000 40 H 4.763440 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801691 10.082835 7.316284 5.416278 42 H 11.087529 12.242285 13.914801 11.558855 9.475865 43 H 9.723423 11.167084 13.133719 11.532099 9.223471 44 H 6.023888 7.103639 9.055040 8.290372 6.096584 45 H 4.826070 5.525823 7.338604 6.660670 4.587159 46 H 5.803144 6.868311 8.444944 6.372313 4.036966 47 H 5.371107 6.958253 8.858608 7.544072 5.157586 48 H 6.700434 8.105748 9.917385 8.081590 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562596 7.194341 6.082806 1.772396 0.000000 46 H 3.490523 6.393231 6.056356 4.762131 4.403986 47 H 4.891515 6.870276 5.982084 4.903900 4.822650 48 H 3.550609 5.129084 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602399640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000066 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3048 2475. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000047 0.000000595 0.000000298 2 9 0.000000316 0.000001046 0.000000645 3 9 -0.000000317 0.000000488 -0.000000046 4 8 -0.000000076 -0.000000059 -0.000000124 5 7 0.000000622 -0.000000065 0.000000380 6 7 0.000000657 -0.000000524 0.000000335 7 7 0.000000944 -0.000000415 0.000000492 8 7 -0.000000090 0.000000004 -0.000000093 9 7 -0.000000488 -0.000002023 -0.000001158 10 6 0.000000794 -0.000000733 0.000000324 11 6 0.000000796 -0.000000107 0.000000556 12 6 0.000000470 0.000000107 0.000000377 13 6 0.000000070 0.000000437 0.000000201 14 6 -0.000000144 0.000000498 0.000000075 15 6 -0.000000538 0.000000813 -0.000000105 16 6 -0.000000118 0.000000392 0.000000157 17 6 -0.000000032 0.000000225 0.000000015 18 6 -0.000000206 -0.000000149 -0.000000195 19 6 -0.000000342 -0.000001733 -0.000000887 20 6 -0.000000219 -0.000000527 -0.000000453 21 6 -0.000000083 -0.000000702 -0.000000332 22 6 -0.000000189 -0.000001136 -0.000000557 23 6 -0.000000320 -0.000001329 -0.000000775 24 6 -0.000000435 -0.000001090 -0.000000735 25 6 -0.000000402 -0.000000724 -0.000000573 26 6 0.000000021 0.000000537 0.000000254 27 6 -0.000000099 0.000000410 0.000000031 28 6 -0.000000218 0.000000659 0.000000115 29 6 -0.000000021 0.000000961 0.000000369 30 6 0.000000162 0.000001106 0.000000526 31 6 0.000000108 0.000000966 0.000000447 32 1 0.000000889 -0.000001014 0.000000268 33 1 0.000000831 0.000000254 0.000000678 34 1 -0.000000201 -0.000000088 -0.000000123 35 1 -0.000000041 0.000000899 0.000000311 36 1 -0.000000043 0.000000124 0.000000004 37 1 0.000000021 -0.000000601 -0.000000177 38 1 -0.000000078 -0.000001279 -0.000000540 39 1 -0.000000574 -0.000001275 -0.000000925 40 1 -0.000000451 -0.000000582 -0.000000573 41 1 -0.000000251 0.000000159 -0.000000119 42 1 -0.000000053 0.000001138 0.000000422 43 1 0.000000248 0.000001394 0.000000721 44 1 0.000000599 0.000000452 0.000000574 45 1 0.000000449 -0.000000011 0.000000351 46 1 -0.000000674 0.000000543 -0.000000283 47 1 -0.000000682 0.000000980 -0.000000110 48 1 -0.000000565 0.000000976 -0.000000043 ------------------------------------------------------------------- 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 0.000000141 RMS 0.000000033 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= 5.73D-11 DEPred=-2.34D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00298 0.00323 0.00416 0.00653 Eigenvalues --- 0.00803 0.00956 0.01127 0.01369 0.01633 Eigenvalues --- 0.01806 0.01916 0.02046 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02192 Eigenvalues --- 0.02198 0.02211 0.02219 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02421 Eigenvalues --- 0.02496 0.02509 0.03248 0.04638 0.04677 Eigenvalues --- 0.04924 0.05135 0.05457 0.05554 0.05595 Eigenvalues --- 0.05783 0.05947 0.06722 0.06875 0.07264 Eigenvalues --- 0.07449 0.08558 0.08600 0.09798 0.12730 Eigenvalues --- 0.15031 0.15578 0.15770 0.15852 0.15960 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16019 0.16071 0.16165 0.16849 0.18278 Eigenvalues --- 0.18980 0.19429 0.20747 0.22015 0.22119 Eigenvalues --- 0.22405 0.22918 0.23289 0.23402 0.23981 Eigenvalues --- 0.24438 0.24694 0.24897 0.24917 0.25023 Eigenvalues --- 0.25139 0.25324 0.25805 0.26005 0.27570 Eigenvalues --- 0.27765 0.29494 0.29807 0.30713 0.31430 Eigenvalues --- 0.32852 0.33681 0.34453 0.34510 0.34549 Eigenvalues --- 0.34666 0.34737 0.34816 0.35335 0.35407 Eigenvalues --- 0.35419 0.35477 0.35494 0.35497 0.35638 Eigenvalues --- 0.35759 0.35913 0.35981 0.36584 0.36862 Eigenvalues --- 0.40265 0.40376 0.41013 0.41920 0.42446 Eigenvalues --- 0.43007 0.44526 0.45514 0.45975 0.46725 Eigenvalues --- 0.46884 0.46959 0.47591 0.47789 0.48106 Eigenvalues --- 0.48492 0.48974 0.49280 0.51339 0.52180 Eigenvalues --- 0.52682 0.53976 0.54543 0.56565 0.59613 Eigenvalues --- 0.62924 0.68210 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.86795762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75415839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.423161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976613 6.695392 2 9 0 -1.994764 10.815131 2.800207 3 9 0 2.386994 9.360144 -0.036057 4 8 0 1.081038 8.426400 4.479612 5 7 0 1.111822 11.204081 5.090517 6 7 0 2.122452 10.931602 5.940780 7 7 0 2.691256 12.623076 4.552812 8 7 0 -0.489714 7.380874 6.490457 9 7 0 3.765520 4.212381 11.970402 10 6 0 3.042674 11.807305 5.578969 11 6 0 1.467961 12.209518 4.271973 12 6 0 -0.110354 10.433934 5.116186 13 6 0 -0.055256 9.193686 4.184245 14 6 0 -1.352895 8.342843 4.379038 15 6 0 -1.366124 7.118936 3.456156 16 6 0 -1.476020 7.894199 5.808477 17 6 0 -2.183962 7.277358 8.050517 18 6 0 -0.864689 7.031800 7.769189 19 6 0 2.980423 4.692451 11.260115 20 6 0 0.122880 6.437198 8.679386 21 6 0 -0.115392 6.360286 10.059255 22 6 0 0.815456 5.786643 10.908693 23 6 0 2.015178 5.282152 10.387289 24 6 0 2.268706 5.360205 9.011602 25 6 0 1.328074 5.933210 8.170886 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185376 9.289435 1.978298 28 6 0 1.299919 9.719916 0.665793 29 6 0 0.336112 10.505724 0.054413 30 6 0 -0.782376 10.869067 0.796875 31 6 0 -0.895019 10.438601 2.108454 32 1 0 4.000056 11.862259 6.079877 33 1 0 0.813331 12.606009 3.508320 34 1 0 0.898010 7.979861 5.329455 35 1 0 -2.211513 8.977300 4.142469 36 1 0 -2.733959 7.070003 8.957310 37 1 0 -1.029289 6.766947 10.479608 38 1 0 0.623728 5.734110 11.974937 39 1 0 3.197103 4.969592 8.608864 40 1 0 1.518939 5.987340 7.104958 41 1 0 1.958304 8.675426 2.423415 42 1 0 0.459680 10.823436 -0.974744 43 1 0 -1.569168 11.481946 0.371102 44 1 0 -0.941531 11.084427 4.839187 45 1 0 -0.251353 10.109636 6.148701 46 1 0 -0.485228 6.498886 3.638147 47 1 0 -2.260579 6.517140 3.635750 48 1 0 -1.365657 7.427277 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879134 5.595349 2.844234 0.000000 6 N 5.931132 5.179598 6.185633 3.081492 1.348542 7 N 7.626773 5.319687 5.638885 4.495581 2.190270 8 N 2.553703 5.260916 7.401915 2.757514 4.375119 9 N 9.342813 12.683440 13.136014 9.004240 10.161634 10 C 7.211558 5.837955 6.160117 4.060434 2.081023 11 C 6.590677 4.012590 5.246206 3.808517 1.344526 12 C 4.083918 3.009996 5.825409 2.419676 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712549 3.806220 5.595040 2.957284 5.049729 16 C 1.734629 4.225000 7.157546 2.930472 4.262360 17 C 1.713050 6.333829 9.519681 4.973116 5.919709 18 C 2.540641 6.346766 8.770205 4.068424 5.337584 19 C 8.183175 11.567615 12.236953 7.970273 9.162802 20 C 3.979680 7.629905 9.467248 4.744797 6.048237 21 C 4.695256 8.721896 10.824806 6.068994 7.046756 22 C 6.069253 9.946384 11.620120 6.954993 7.955353 23 C 6.759236 10.210646 11.198858 6.757186 7.996318 24 C 6.292593 9.301335 9.893111 5.599200 7.131913 25 C 4.977815 7.982393 8.956512 4.461225 6.108807 26 C 5.260865 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621682 2.346596 2.648073 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835365 3.614983 2.350884 4.945796 5.143129 30 C 6.922455 2.342249 3.607704 4.795986 4.704846 31 C 5.602149 1.352677 4.066154 3.684582 3.675061 32 H 7.998871 6.913073 6.802000 4.783999 3.123128 33 H 6.772047 3.405006 5.057140 4.299326 2.134911 34 H 4.096909 4.775352 5.736809 0.977307 3.240124 35 H 2.843547 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244467 10.599507 6.036869 6.843444 37 H 4.419114 8.734594 11.356710 6.573219 7.301700 38 H 6.765921 10.809668 12.669696 7.977308 8.806478 39 H 7.118197 9.739934 9.729743 5.786016 7.456274 40 H 4.921996 7.361016 7.945025 3.610154 5.606970 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112084 43 H 7.364164 2.554668 4.507664 5.765397 5.434868 44 H 4.146848 2.310684 6.149816 3.359343 2.072134 45 H 3.494245 3.840523 6.765637 2.719265 2.043480 46 H 4.204420 4.648743 5.471401 2.622320 5.176757 47 H 3.462218 4.386515 6.569990 3.940022 5.954565 48 H 4.608833 3.468040 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430686 0.000000 9 N 9.176270 11.265633 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952678 0.000000 11 C 2.201441 1.321495 5.663035 11.335730 2.085602 12 C 2.431676 3.599826 3.369527 10.035457 3.470145 13 C 3.293658 4.409069 2.965410 10.001798 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925356 3.169178 10.357326 6.776773 16 C 4.710873 6.426909 1.304377 8.888129 5.981946 17 C 6.029071 8.036069 2.305424 7.756025 7.344842 18 C 5.241616 7.365608 1.377539 6.858436 6.547518 19 C 8.243691 10.390685 6.482214 1.162477 9.104968 20 C 5.630090 7.867036 2.461139 5.389752 6.853892 21 C 6.547267 8.798905 3.730689 4.829850 7.727637 22 C 7.270419 9.521169 4.875023 3.508333 8.343550 23 C 7.190218 9.401456 5.085707 2.591207 8.170270 24 C 6.363317 8.532799 4.248313 3.508909 7.344869 25 C 5.530672 7.726774 2.867739 4.831016 6.645516 26 C 4.018180 4.363532 4.421577 11.335380 4.647608 27 C 4.390455 4.473138 5.177655 11.501120 4.770122 28 C 5.474508 5.047086 6.526914 12.814301 5.615487 29 C 6.166174 5.501407 7.202037 13.905316 6.288110 30 C 5.907766 5.408302 6.683563 13.778335 6.195137 31 C 4.902541 4.858826 5.358724 12.559636 5.424321 32 H 2.100207 2.150286 6.356840 9.657842 1.081900 33 H 3.230217 2.148920 6.155737 12.279057 3.145710 34 H 3.253575 5.037693 1.905909 8.155899 4.394448 35 H 5.082959 6.123496 3.320575 10.941020 6.138318 36 H 6.898994 8.925759 3.349424 7.712843 8.199068 37 H 6.919449 9.124889 4.072023 5.633690 8.124183 38 H 8.103773 10.335398 5.833618 3.490922 9.145676 39 H 6.619601 8.676593 4.888205 3.492335 7.480537 40 H 5.115200 7.205607 2.520761 5.645366 6.206642 41 H 4.182001 4.544831 4.920313 10.692510 4.576248 42 H 7.113438 6.226758 8.275374 14.906758 7.112737 43 H 6.704644 6.077835 7.445167 14.691808 6.963966 44 H 3.259578 3.955577 4.080090 10.965198 4.116275 45 H 2.520676 4.186071 2.760390 9.208968 3.749305 46 H 5.634810 6.959337 2.985564 9.629301 6.662748 47 H 6.634123 7.914804 3.468623 10.540028 7.738633 48 H 6.076927 6.932235 4.175811 11.318463 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965563 2.519001 1.503242 2.479219 17 C 7.206951 4.782690 4.811628 3.912248 4.669273 18 C 6.669373 4.379721 4.263890 3.667465 4.342958 19 C 10.374389 8.959095 8.918767 8.913598 9.256461 20 C 7.386082 5.359542 5.276007 4.929745 5.473941 21 C 8.379329 6.405354 6.522846 6.142216 6.763194 22 C 9.258787 7.483820 7.588431 7.339775 7.878743 23 C 9.256615 7.670936 7.620010 7.537296 7.927647 24 C 8.367698 6.824729 6.587850 6.593389 6.867904 25 C 7.390070 5.626436 5.332693 5.231829 5.558176 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723934 3.582616 2.532694 3.619726 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121834 5.093113 30 C 4.351681 4.392881 3.848360 4.420315 4.634223 31 C 3.660688 3.108404 2.562015 3.123685 3.613644 32 H 3.130593 4.456936 5.211551 6.628214 7.627510 33 H 1.081162 2.855930 3.585424 4.860583 5.904296 34 H 4.396943 2.661720 1.921873 2.470146 3.062147 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125461 5.740519 5.870913 4.948538 5.668867 37 H 8.625112 6.561823 6.816846 6.309130 7.040328 38 H 10.098479 8.346836 8.551290 8.271046 8.857024 39 H 8.614817 7.279911 6.928064 7.069140 7.210626 40 H 6.836951 5.136342 4.614034 4.607219 4.787259 41 H 4.018383 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172662 6.057208 43 H 4.997030 5.073686 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068608 4.220158 2.782993 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122604 8.522773 7.897451 11.846483 8.739527 29 C 6.573671 8.983920 8.545633 12.897840 9.538792 30 C 5.869168 8.214629 7.958929 12.719615 9.088175 31 C 4.527882 6.852952 6.606901 11.479991 7.760444 32 H 6.768055 7.946497 7.060655 8.903968 7.156901 33 H 5.721276 7.616419 7.214052 11.287648 8.079039 34 H 2.423390 4.170880 3.155666 7.093393 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183330 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515033 8.776671 8.662089 13.614941 9.866108 44 H 3.376797 5.133230 5.001460 9.872557 6.121833 45 H 2.554158 3.920929 3.532030 8.118917 4.475625 46 H 2.763857 4.791735 4.182523 8.565532 5.078159 47 H 2.689343 4.480398 4.393029 9.430192 5.579026 48 H 3.434342 5.703699 5.399232 10.233811 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070190 9.021980 7.912639 6.702632 27 C 8.693318 9.599914 9.351899 8.128950 7.045052 28 C 10.076078 10.982820 10.710408 9.465631 8.406328 29 C 10.839068 11.845459 11.699286 10.509165 9.368512 30 C 10.323064 11.429477 11.446220 10.350768 9.121004 31 C 8.969711 10.100032 10.178277 9.135246 7.873612 32 H 7.940029 8.388816 8.111186 7.339570 6.831210 33 H 9.098700 10.063263 10.119463 9.214440 8.156637 34 H 5.101080 5.995407 5.840152 4.722247 3.528096 35 H 6.800798 8.069983 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656837 7.381819 6.399247 42 H 11.916357 12.911698 12.736609 11.525910 10.407256 43 H 11.054645 12.213260 12.312960 11.263358 10.000955 44 H 7.088662 8.245751 8.555113 7.776978 6.541128 45 H 5.419276 6.517965 6.812297 6.091305 4.901668 46 H 6.433243 7.420236 7.299547 6.144491 4.914649 47 H 6.774057 7.930404 8.086443 7.124093 5.812646 48 H 7.825993 8.928262 8.927688 7.816098 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418153 7.181288 7.195012 33 H 3.148034 3.671382 4.079983 4.070431 3.593770 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024524 9.210551 37 H 8.335462 9.140020 10.509814 11.159188 10.518729 38 H 10.049609 10.624903 12.010021 12.843283 12.381194 39 H 8.134120 8.165323 9.447606 10.583604 10.567271 40 H 5.881381 6.107187 7.446001 8.457249 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025817 4.972419 0.000000 35 H 2.829447 7.117593 4.766482 3.474616 0.000000 36 H 7.850858 8.751702 8.539445 5.213479 5.205135 37 H 9.141952 8.403222 9.278402 5.631138 6.814884 38 H 11.035683 9.149072 10.906078 7.020046 8.938928 39 H 9.429256 7.385754 9.487507 5.010197 8.078585 40 H 7.113787 6.459211 7.565743 2.740092 5.624275 41 H 3.368893 5.262544 4.235264 3.170663 4.520359 42 H 3.389605 7.961225 4.837406 6.929718 6.060475 43 H 2.135752 7.984422 4.096578 6.552620 4.572643 44 H 2.806450 5.153990 2.676931 3.641786 2.557001 45 H 4.104403 4.599011 3.786428 2.555022 3.024794 46 H 4.246086 7.405781 6.245003 2.639538 3.062179 47 H 4.424392 8.587176 6.821985 3.871030 2.512282 48 H 3.062547 7.870450 5.725239 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082857 7.316257 5.416243 42 H 11.087529 12.242317 13.914826 11.558829 9.475835 43 H 9.723423 11.167120 13.133750 11.532078 9.223444 44 H 6.023897 7.103709 9.055100 8.290353 6.096550 45 H 4.826073 5.525894 7.338666 6.660653 4.587122 46 H 5.803142 6.868293 8.444923 6.372310 4.036972 47 H 5.371102 6.958223 8.858577 7.544074 5.157600 48 H 6.700431 8.105740 9.917373 8.081584 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762132 4.403986 47 H 4.891516 6.870273 5.982080 4.903902 4.822648 48 H 3.550611 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599311445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000050 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2288 2087. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000049 0.000000597 0.000000183 2 9 0.000000329 0.000001070 0.000000619 3 9 -0.000000317 0.000000496 -0.000000056 4 8 -0.000000090 0.000000028 -0.000000206 5 7 0.000000654 -0.000000129 0.000000375 6 7 0.000000663 -0.000000492 0.000000312 7 7 0.000000895 -0.000000413 0.000000470 8 7 -0.000000285 0.000000014 -0.000000081 9 7 -0.000000423 -0.000002043 -0.000001093 10 6 0.000000814 -0.000000768 0.000000341 11 6 0.000000793 -0.000000034 0.000000646 12 6 0.000000492 0.000000117 0.000000369 13 6 0.000000032 0.000000394 0.000000118 14 6 -0.000000144 0.000000659 0.000000144 15 6 -0.000000549 0.000000765 -0.000000071 16 6 -0.000000123 0.000000334 0.000000003 17 6 0.000000006 0.000000139 -0.000000051 18 6 -0.000000093 -0.000000153 -0.000000070 19 6 -0.000000413 -0.000001716 -0.000000967 20 6 -0.000000216 -0.000000500 -0.000000333 21 6 -0.000000087 -0.000000742 -0.000000448 22 6 -0.000000104 -0.000001096 -0.000000557 23 6 -0.000000379 -0.000001287 -0.000000751 24 6 -0.000000492 -0.000001146 -0.000000796 25 6 -0.000000396 -0.000000746 -0.000000504 26 6 0.000000037 0.000000557 0.000000218 27 6 -0.000000138 0.000000414 0.000000049 28 6 -0.000000166 0.000000607 0.000000173 29 6 -0.000000008 0.000001004 0.000000343 30 6 0.000000123 0.000001129 0.000000544 31 6 0.000000106 0.000000925 0.000000470 32 1 0.000000902 -0.000001020 0.000000246 33 1 0.000000828 0.000000238 0.000000710 34 1 -0.000000156 -0.000000181 -0.000000029 35 1 -0.000000000 0.000000884 0.000000334 36 1 -0.000000009 0.000000132 0.000000055 37 1 0.000000055 -0.000000555 -0.000000185 38 1 -0.000000054 -0.000001251 -0.000000531 39 1 -0.000000590 -0.000001288 -0.000000904 40 1 -0.000000482 -0.000000607 -0.000000577 41 1 -0.000000260 0.000000151 -0.000000133 42 1 -0.000000044 0.000001138 0.000000401 43 1 0.000000245 0.000001401 0.000000722 44 1 0.000000556 0.000000432 0.000000570 45 1 0.000000466 0.000000049 0.000000364 46 1 -0.000000677 0.000000536 -0.000000292 47 1 -0.000000684 0.000000968 -0.000000120 48 1 -0.000000568 0.000000990 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 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 0.000000139 RMS 0.000000029 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= -6.00D-11 DEPred=-1.42D-11 R= 4.22D+00 Trust test= 4.22D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00293 0.00323 0.00413 0.00645 Eigenvalues --- 0.00807 0.00957 0.01134 0.01366 0.01633 Eigenvalues --- 0.01806 0.01917 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02186 0.02192 Eigenvalues --- 0.02198 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02422 Eigenvalues --- 0.02495 0.02512 0.03249 0.04638 0.04676 Eigenvalues --- 0.04944 0.05137 0.05457 0.05553 0.05595 Eigenvalues --- 0.05807 0.05955 0.06724 0.06872 0.07266 Eigenvalues --- 0.07447 0.08570 0.08601 0.09809 0.12731 Eigenvalues --- 0.15005 0.15578 0.15772 0.15864 0.15961 Eigenvalues --- 0.15994 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16019 0.16072 0.16163 0.16841 0.18307 Eigenvalues --- 0.18974 0.19428 0.20731 0.22020 0.22169 Eigenvalues --- 0.22432 0.22919 0.23282 0.23402 0.23977 Eigenvalues --- 0.24447 0.24694 0.24892 0.24918 0.25021 Eigenvalues --- 0.25137 0.25325 0.25805 0.26030 0.27538 Eigenvalues --- 0.27756 0.29495 0.29799 0.30701 0.31433 Eigenvalues --- 0.32823 0.33671 0.34455 0.34509 0.34549 Eigenvalues --- 0.34672 0.34734 0.34818 0.35335 0.35408 Eigenvalues --- 0.35419 0.35477 0.35493 0.35497 0.35639 Eigenvalues --- 0.35759 0.35914 0.35981 0.36585 0.36867 Eigenvalues --- 0.40264 0.40377 0.41015 0.41923 0.42447 Eigenvalues --- 0.43011 0.44533 0.45513 0.46030 0.46733 Eigenvalues --- 0.46875 0.46959 0.47592 0.47792 0.48106 Eigenvalues --- 0.48497 0.48955 0.49327 0.51389 0.52160 Eigenvalues --- 0.52672 0.53980 0.54529 0.56552 0.59608 Eigenvalues --- 0.62914 0.68221 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.71271516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78369960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 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D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000020 0.000004 NO Predicted change in Energy=-7.043768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976600 6.695384 2 9 0 -1.994763 10.815131 2.800211 3 9 0 2.386999 9.360157 -0.036055 4 8 0 1.081038 8.426392 4.479608 5 7 0 1.111819 11.204075 5.090522 6 7 0 2.122455 10.931590 5.940776 7 7 0 2.691244 12.623082 4.552823 8 7 0 -0.489715 7.380866 6.490451 9 7 0 3.765522 4.212397 11.970408 10 6 0 3.042672 11.807301 5.578969 11 6 0 1.467949 12.209523 4.271987 12 6 0 -0.110354 10.433924 5.116190 13 6 0 -0.055256 9.193680 4.184244 14 6 0 -1.352896 8.342837 4.379033 15 6 0 -1.366124 7.118932 3.456147 16 6 0 -1.476022 7.894188 5.808471 17 6 0 -2.183964 7.277348 8.050511 18 6 0 -0.864690 7.031794 7.769184 19 6 0 2.980424 4.692463 11.260119 20 6 0 0.122880 6.437197 8.679383 21 6 0 -0.115377 6.360320 10.059257 22 6 0 0.815472 5.786682 10.908696 23 6 0 2.015179 5.282159 10.387290 24 6 0 2.268693 5.360177 9.011599 25 6 0 1.328060 5.933178 8.170880 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289438 1.978298 28 6 0 1.299922 9.719925 0.665796 29 6 0 0.336117 10.505736 0.054418 30 6 0 -0.782373 10.869075 0.796881 31 6 0 -0.895017 10.438604 2.108457 32 1 0 4.000057 11.862252 6.079871 33 1 0 0.813312 12.606020 3.508343 34 1 0 0.898010 7.979852 5.329451 35 1 0 -2.211513 8.977294 4.142464 36 1 0 -2.733959 7.069992 8.957304 37 1 0 -1.029262 6.767009 10.479610 38 1 0 0.623755 5.734178 11.974944 39 1 0 3.197079 4.969540 8.608860 40 1 0 1.518914 5.987282 7.104949 41 1 0 1.958306 8.675428 2.423414 42 1 0 0.459686 10.823453 -0.974738 43 1 0 -1.569164 11.481957 0.371109 44 1 0 -0.941533 11.084416 4.839195 45 1 0 -0.251351 10.109622 6.148704 46 1 0 -0.485227 6.498881 3.638137 47 1 0 -2.260578 6.517136 3.635738 48 1 0 -1.365654 7.427276 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441366 3.879131 5.595347 2.844237 0.000000 6 N 5.931137 5.179594 6.185620 3.081490 1.348542 7 N 7.626773 5.319680 5.638887 4.495590 2.190270 8 N 2.553703 5.260914 7.401916 2.757513 4.375116 9 N 9.342812 12.683434 13.136016 9.004237 10.161621 10 C 7.211562 5.837950 6.160107 4.060437 2.081023 11 C 6.590674 4.012584 5.246214 3.808527 1.344526 12 C 4.083917 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930473 4.262361 17 C 1.713050 6.333826 9.519681 4.973116 5.919705 18 C 2.540641 6.346763 8.770205 4.068423 5.337579 19 C 8.183174 11.567609 12.236955 7.970271 9.162789 20 C 3.979680 7.629901 9.467248 4.744794 6.048228 21 C 4.695256 8.721879 10.824796 6.068981 7.046722 22 C 6.069253 9.946369 11.620112 6.954982 7.955321 23 C 6.759236 10.210641 11.198859 6.757183 7.996306 24 C 6.292591 9.301340 9.893123 5.599209 7.131925 25 C 4.977814 7.982400 8.956524 4.461236 6.108823 26 C 5.260865 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602149 1.352677 4.066154 3.684582 3.675058 32 H 7.998877 6.913067 6.801984 4.783999 3.123128 33 H 6.772041 3.405000 5.057161 4.299340 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036868 6.843439 37 H 4.419115 8.734567 11.356692 6.573198 7.301648 38 H 6.765922 10.809646 12.669682 7.977292 8.806433 39 H 7.118195 9.739946 9.729763 5.786033 7.456302 40 H 4.921994 7.361034 7.945048 3.610181 5.607011 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364164 2.554668 4.507664 5.765397 5.434864 44 H 4.146843 2.310685 6.149818 3.359343 2.072134 45 H 3.494246 3.840525 6.765636 2.719265 2.043480 46 H 4.204420 4.648745 5.471405 2.622320 5.176759 47 H 3.462219 4.386516 6.569993 3.940022 5.954566 48 H 4.608833 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430687 0.000000 9 N 9.176257 11.265623 7.627330 0.000000 10 C 1.320823 1.357194 5.736017 9.952667 0.000000 11 C 2.201441 1.321495 5.663034 11.335719 2.085602 12 C 2.431676 3.599826 3.369521 10.035443 3.470145 13 C 3.293655 4.409072 2.965408 10.001794 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925359 3.169180 10.357334 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036065 2.305424 7.756023 7.344843 18 C 5.241614 7.365605 1.377539 6.858436 6.547518 19 C 8.243678 10.390677 6.482214 1.162477 9.104958 20 C 5.630084 7.867031 2.461139 5.389751 6.853888 21 C 6.547235 8.798870 3.730685 4.829850 7.727603 22 C 7.270386 9.521135 4.875020 3.508333 8.343517 23 C 7.190206 9.401448 5.085707 2.591207 8.170261 24 C 6.363332 8.532821 4.248315 3.508909 7.344890 25 C 5.530692 7.726799 2.867742 4.831016 6.645541 26 C 4.018173 4.363532 4.421576 11.335377 4.647602 27 C 4.390445 4.473141 5.177655 11.501119 4.770115 28 C 5.474496 5.047086 6.526915 12.814301 5.615477 29 C 6.166163 5.501402 7.202037 13.905314 6.288098 30 C 5.907757 5.408295 6.683562 13.778332 6.195127 31 C 4.902534 4.858821 5.358722 12.559632 5.424314 32 H 2.100207 2.150286 6.356843 9.657832 1.081900 33 H 3.230217 2.148920 6.155736 12.279047 3.145710 34 H 3.253574 5.037700 1.905908 8.155896 4.394451 35 H 5.082959 6.123495 3.320574 10.941019 6.138318 36 H 6.898996 8.925755 3.349423 7.712840 8.199068 37 H 6.919398 9.124832 4.072016 5.633691 8.124130 38 H 8.103726 10.335347 5.833615 3.490922 9.145627 39 H 6.619633 8.676636 4.888210 3.492334 7.480579 40 H 5.115247 7.205661 2.520768 5.645366 6.206696 41 H 4.181991 4.544838 4.920314 10.692510 4.576243 42 H 7.113426 6.226752 8.275374 14.906757 7.112724 43 H 6.704636 6.077826 7.445167 14.691804 6.963956 44 H 3.259580 3.955575 4.080083 10.965182 4.116275 45 H 2.520679 4.186070 2.760384 9.208950 3.749307 46 H 5.634808 6.959343 2.985568 9.629310 6.662749 47 H 6.634123 7.914807 3.468627 10.540039 7.738634 48 H 6.076923 6.932238 4.175812 11.318470 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883169 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206945 4.782684 4.811626 3.912249 4.669276 18 C 6.669367 4.379713 4.263887 3.667465 4.342962 19 C 10.374379 8.959081 8.918762 8.913598 9.256468 20 C 7.386074 5.359531 5.276003 4.929745 5.473946 21 C 8.379294 6.405324 6.522830 6.142211 6.763203 22 C 9.258753 7.483792 7.588417 7.339771 7.878752 23 C 9.256606 7.670923 7.620005 7.537296 7.927653 24 C 8.367715 6.824734 6.587856 6.593393 6.867907 25 C 7.390090 5.626445 5.332702 5.231833 5.558178 26 C 3.299726 2.514494 1.523586 2.534747 2.994848 27 C 3.723942 3.582616 2.532694 3.619726 3.661325 28 C 4.385310 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081932 4.350877 5.121835 5.093116 30 C 4.351680 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585431 4.860585 5.904304 34 H 4.396950 2.661719 1.921873 2.470148 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125454 5.740514 5.870912 4.948538 5.668870 37 H 8.625056 6.561778 6.816821 6.309121 7.040337 38 H 10.098430 8.346798 8.551270 8.271041 8.857034 39 H 8.614854 7.279928 6.928078 7.069146 7.210627 40 H 6.836998 5.136371 4.614057 4.607227 4.787256 41 H 4.018395 3.823965 2.724617 3.859937 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997025 5.073686 4.697672 5.095518 5.347399 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068615 4.220158 2.782993 2.168398 1.092503 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749223 10.281071 6.755796 27 C 4.868264 7.229989 6.544776 10.512210 7.359940 28 C 6.122605 8.522773 7.897450 11.846482 8.739527 29 C 6.573672 8.983919 8.545632 12.897839 9.538790 30 C 5.869168 8.214628 7.958927 12.719612 9.088172 31 C 4.527882 6.852950 6.606898 11.479987 7.760441 32 H 6.768060 7.946501 7.060656 8.903959 7.156898 33 H 5.721276 7.616410 7.214045 11.287638 8.079030 34 H 2.423392 4.170880 3.155665 7.093391 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779787 4.033567 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622204 13.915275 10.609182 43 H 6.515033 8.776669 8.662087 13.614937 9.866105 44 H 3.376793 5.133221 5.001449 9.872541 6.121819 45 H 2.554158 3.920923 3.532020 8.118900 4.475611 46 H 2.763857 4.791739 4.182528 8.565541 5.078165 47 H 2.689344 4.480403 4.393035 9.430202 5.579034 48 H 3.434342 5.703702 5.399235 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070177 9.021977 7.912646 6.702642 27 C 8.693307 9.599903 9.351898 8.128960 7.045063 28 C 10.076067 10.982810 10.710407 9.465641 8.406339 29 C 10.839055 11.845447 11.699285 10.509174 9.368522 30 C 10.323050 11.429464 11.446217 10.350776 9.121013 31 C 8.969696 10.100018 10.178273 9.135253 7.873621 32 H 7.939997 8.388784 8.111179 7.339594 6.831237 33 H 9.098664 10.063230 10.119453 9.214456 8.156656 34 H 5.101068 5.995397 5.840150 4.722254 3.528107 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928294 4.248915 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244148 9.036091 8.656837 7.381830 6.399259 42 H 11.916345 12.911687 12.736608 11.525920 10.407266 43 H 11.054631 12.213246 12.312956 11.263365 10.000964 44 H 7.088629 8.245720 8.555098 7.776981 6.541134 45 H 5.419241 6.517933 6.812281 6.091307 4.901675 46 H 6.433255 7.420248 7.299556 6.144495 4.914651 47 H 6.774073 7.930420 8.086453 7.124095 5.812645 48 H 7.826000 8.928269 8.927694 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600418 6.418138 7.181273 7.195000 33 H 3.148045 3.671401 4.080001 4.070444 3.593775 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335439 9.139999 10.509794 11.159166 10.518705 38 H 10.049591 10.624887 12.010005 12.843265 12.381174 39 H 8.134136 8.165342 9.447626 10.583622 10.567288 40 H 5.881403 6.107211 7.446024 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732515 5.438064 5.221076 47 H 4.004030 4.723069 5.635209 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431164 5.025819 4.972428 0.000000 35 H 2.829447 7.117592 4.766479 3.474617 0.000000 36 H 7.850857 8.751706 8.539433 5.213479 5.205135 37 H 9.141927 8.403170 9.278345 5.631119 6.814873 38 H 11.035663 9.149022 10.906029 7.020032 8.938920 39 H 9.429271 7.385800 9.487541 5.010211 8.078592 40 H 7.113808 6.459267 7.565788 2.740119 5.624284 41 H 3.368893 5.262535 4.235284 3.170663 4.520358 42 H 3.389605 7.961208 4.837418 6.929718 6.060475 43 H 2.135752 7.984410 4.096578 6.552621 4.572643 44 H 2.806451 5.153991 2.676925 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024797 46 H 4.246088 7.405781 6.245014 2.639539 3.062179 47 H 4.424393 8.587177 6.821990 3.871031 2.512282 48 H 3.062549 7.870446 5.725248 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801700 10.082842 7.316277 5.416268 42 H 11.087529 12.242295 13.914809 11.558848 9.475856 43 H 9.723421 11.167095 13.133729 11.532093 9.223463 44 H 6.023887 7.103660 9.055059 8.290368 6.096574 45 H 4.826068 5.525844 7.338624 6.660667 4.587148 46 H 5.803145 6.868305 8.444937 6.372311 4.036966 47 H 5.371108 6.958244 8.858598 7.544071 5.157589 48 H 6.700434 8.105746 9.917381 8.081587 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490525 6.393231 6.056355 4.762131 4.403986 47 H 4.891517 6.870276 5.982082 4.903900 4.822649 48 H 3.550611 5.129083 4.542025 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601107836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000033 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3525 3348. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000000570 0.000000276 2 9 0.000000315 0.000001053 0.000000647 3 9 -0.000000302 0.000000479 -0.000000058 4 8 -0.000000125 -0.000000045 -0.000000065 5 7 0.000000607 -0.000000132 0.000000442 6 7 0.000000608 -0.000000504 0.000000241 7 7 0.000001010 -0.000000397 0.000000518 8 7 -0.000000172 0.000000062 -0.000000275 9 7 -0.000000460 -0.000002036 -0.000001128 10 6 0.000000827 -0.000000699 0.000000351 11 6 0.000000759 -0.000000142 0.000000555 12 6 0.000000455 0.000000183 0.000000391 13 6 0.000000055 0.000000357 0.000000169 14 6 -0.000000171 0.000000543 0.000000113 15 6 -0.000000535 0.000000820 -0.000000104 16 6 -0.000000024 0.000000420 0.000000157 17 6 -0.000000189 0.000000197 0.000000065 18 6 -0.000000199 -0.000000075 -0.000000251 19 6 -0.000000559 -0.000001606 -0.000001097 20 6 -0.000000192 -0.000000567 -0.000000378 21 6 -0.000000094 -0.000000739 -0.000000193 22 6 -0.000000028 -0.000001201 -0.000000599 23 6 -0.000000254 -0.000001368 -0.000000676 24 6 -0.000000435 -0.000001118 -0.000000564 25 6 -0.000000300 -0.000000762 -0.000000628 26 6 0.000000011 0.000000553 0.000000238 27 6 -0.000000162 0.000000425 0.000000082 28 6 -0.000000196 0.000000657 0.000000118 29 6 -0.000000022 0.000000972 0.000000353 30 6 0.000000140 0.000001122 0.000000539 31 6 0.000000185 0.000000904 0.000000478 32 1 0.000000886 -0.000001019 0.000000256 33 1 0.000000832 0.000000247 0.000000676 34 1 -0.000000144 -0.000000095 -0.000000179 35 1 -0.000000020 0.000000869 0.000000327 36 1 -0.000000041 0.000000114 0.000000028 37 1 0.000000013 -0.000000590 -0.000000195 38 1 -0.000000099 -0.000001266 -0.000000574 39 1 -0.000000596 -0.000001254 -0.000000942 40 1 -0.000000469 -0.000000565 -0.000000591 41 1 -0.000000255 0.000000151 -0.000000127 42 1 -0.000000050 0.000001137 0.000000410 43 1 0.000000244 0.000001399 0.000000716 44 1 0.000000592 0.000000438 0.000000600 45 1 0.000000461 0.000000019 0.000000324 46 1 -0.000000681 0.000000540 -0.000000289 47 1 -0.000000670 0.000000981 -0.000000116 48 1 -0.000000565 0.000000967 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000262 RMS 0.000000043 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= 2.77D-11 DEPred=-7.04D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00176 0.00300 0.00323 0.00416 0.00659 Eigenvalues --- 0.00802 0.00954 0.01121 0.01372 0.01634 Eigenvalues --- 0.01806 0.01916 0.02045 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02420 Eigenvalues --- 0.02496 0.02510 0.03248 0.04638 0.04677 Eigenvalues --- 0.04907 0.05132 0.05459 0.05555 0.05594 Eigenvalues --- 0.05784 0.05942 0.06726 0.06873 0.07263 Eigenvalues --- 0.07451 0.08559 0.08602 0.09799 0.12738 Eigenvalues --- 0.15054 0.15582 0.15769 0.15836 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16073 0.16164 0.16855 0.18237 Eigenvalues --- 0.18973 0.19421 0.20756 0.22010 0.22091 Eigenvalues --- 0.22386 0.22921 0.23284 0.23401 0.23982 Eigenvalues --- 0.24434 0.24692 0.24890 0.24916 0.25021 Eigenvalues --- 0.25138 0.25331 0.25807 0.26004 0.27559 Eigenvalues --- 0.27766 0.29501 0.29809 0.30717 0.31435 Eigenvalues --- 0.32844 0.33675 0.34451 0.34509 0.34547 Eigenvalues --- 0.34657 0.34725 0.34818 0.35336 0.35408 Eigenvalues --- 0.35419 0.35476 0.35494 0.35497 0.35644 Eigenvalues --- 0.35761 0.35922 0.35980 0.36585 0.36860 Eigenvalues --- 0.40264 0.40374 0.40959 0.41921 0.42450 Eigenvalues --- 0.43015 0.44514 0.45513 0.46032 0.46738 Eigenvalues --- 0.46883 0.46961 0.47591 0.47791 0.48106 Eigenvalues --- 0.48508 0.48994 0.49281 0.51287 0.52148 Eigenvalues --- 0.52650 0.53976 0.54512 0.56560 0.59618 Eigenvalues --- 0.62966 0.68207 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.97713411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76031635D-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 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27961 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57680 -0.00000 0.00000 -0.00001 -0.00001 2.57679 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53666 D17 1.54077 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00002 -0.00002 -0.60482 D19 -2.64493 -0.00000 0.00000 -0.00002 -0.00002 -2.64495 D20 -0.00087 -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 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 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-0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.709700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976613 6.695393 2 9 0 -1.994764 10.815134 2.800207 3 9 0 2.386989 9.360136 -0.036060 4 8 0 1.081037 8.426401 4.479612 5 7 0 1.111826 11.204081 5.090515 6 7 0 2.122452 10.931603 5.940783 7 7 0 2.691266 12.623068 4.552808 8 7 0 -0.489714 7.380878 6.490459 9 7 0 3.765521 4.212384 11.970402 10 6 0 3.042679 11.807302 5.578971 11 6 0 1.467971 12.209512 4.271967 12 6 0 -0.110352 10.433937 5.116185 13 6 0 -0.055257 9.193688 4.184245 14 6 0 -1.352897 8.342847 4.379041 15 6 0 -1.366128 7.118939 3.456159 16 6 0 -1.476021 7.894203 5.808480 17 6 0 -2.183964 7.277356 8.050517 18 6 0 -0.864690 7.031801 7.769190 19 6 0 2.980424 4.692454 11.260115 20 6 0 0.122879 6.437199 8.679387 21 6 0 -0.115401 6.360266 10.059253 22 6 0 0.815448 5.786624 10.908690 23 6 0 2.015179 5.282153 10.387289 24 6 0 2.268716 5.360226 9.011605 25 6 0 1.328083 5.933230 8.170889 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289432 1.978297 28 6 0 1.299915 9.719911 0.665791 29 6 0 0.336109 10.505720 0.054411 30 6 0 -0.782378 10.869065 0.796874 31 6 0 -0.895020 10.438602 2.108453 32 1 0 4.000059 11.862255 6.079882 33 1 0 0.813344 12.606001 3.508310 34 1 0 0.898009 7.979863 5.329456 35 1 0 -2.211514 8.977305 4.142472 36 1 0 -2.733961 7.070000 8.957309 37 1 0 -1.029306 6.766911 10.479605 38 1 0 0.623712 5.734076 11.974932 39 1 0 3.197120 4.969629 8.608869 40 1 0 1.518955 5.987375 7.104963 41 1 0 1.958300 8.675423 2.423414 42 1 0 0.459676 10.823430 -0.974747 43 1 0 -1.569169 11.481945 0.371101 44 1 0 -0.941528 11.084432 4.839186 45 1 0 -0.251352 10.109641 6.148700 46 1 0 -0.485232 6.498888 3.638148 47 1 0 -2.260583 6.517145 3.635754 48 1 0 -1.365662 7.427280 2.407817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634464 4.241107 4.792564 0.000000 5 N 5.441370 3.879135 5.595351 2.844232 0.000000 6 N 5.931134 5.179599 6.185640 3.081493 1.348542 7 N 7.626779 5.319691 5.638885 4.495577 2.190270 8 N 2.553703 5.260917 7.401914 2.757513 4.375118 9 N 9.342813 12.683440 13.136012 9.004239 10.161632 10 C 7.211561 5.837958 6.160124 4.060433 2.081023 11 C 6.590683 4.012593 5.246202 3.808512 1.344526 12 C 4.083923 3.009995 5.825409 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712545 3.806220 5.595037 2.957284 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333832 9.519680 4.973117 5.919714 18 C 2.540641 6.346768 8.770204 4.068425 5.337586 19 C 8.183175 11.567616 12.236951 7.970273 9.162800 20 C 3.979681 7.629907 9.467247 4.744797 6.048238 21 C 4.695256 8.721904 10.824810 6.069001 7.046771 22 C 6.069253 9.946391 11.620124 6.954998 7.955366 23 C 6.759237 10.210648 11.198856 6.757186 7.996317 24 C 6.292594 9.301330 9.893104 5.599194 7.131899 25 C 4.977816 7.982388 8.956505 4.461217 6.108792 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654750 28 C 7.588169 4.075556 1.343042 4.033151 4.670795 29 C 7.835366 3.614983 2.350884 4.945795 5.143131 30 C 6.922457 2.342249 3.607705 4.795986 4.704848 31 C 5.602151 1.352677 4.066154 3.684582 3.675062 32 H 7.998872 6.913076 6.802010 4.783998 3.123128 33 H 6.772056 3.405009 5.057130 4.299319 2.134911 34 H 4.096910 4.775353 5.736808 0.977307 3.240122 35 H 2.843547 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036870 6.843449 37 H 4.419113 8.734607 11.356720 6.573231 7.301726 38 H 6.765921 10.809678 12.669703 7.977317 8.806498 39 H 7.118198 9.739925 9.729730 5.786004 7.456249 40 H 4.921998 7.361005 7.945011 3.610137 5.606940 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595554 5.990148 6.112087 43 H 7.364166 2.554668 4.507664 5.765397 5.434870 44 H 4.146856 2.310684 6.149816 3.359343 2.072135 45 H 3.494250 3.840522 6.765638 2.719266 2.043479 46 H 4.204417 4.648742 5.471398 2.622321 5.176756 47 H 3.462213 4.386515 6.569988 3.940023 5.954565 48 H 4.608830 3.468039 4.877587 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430683 0.000000 9 N 9.176267 11.265626 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952671 0.000000 11 C 2.201441 1.321496 5.663033 11.335726 2.085602 12 C 2.431676 3.599827 3.369527 10.035458 3.470145 13 C 3.293659 4.409067 2.965410 10.001799 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925354 3.169178 10.357327 6.776773 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029073 8.036073 2.305424 7.756025 7.344845 18 C 5.241616 7.365609 1.377539 6.858436 6.547518 19 C 8.243688 10.390680 6.482214 1.162477 9.104962 20 C 5.630090 7.867035 2.461140 5.389751 6.853891 21 C 6.547282 8.798921 3.730691 4.829849 7.727651 22 C 7.270431 9.521182 4.875024 3.508333 8.343562 23 C 7.190216 9.401452 5.085708 2.591206 8.170266 24 C 6.363300 8.532778 4.248312 3.508909 7.344848 25 C 5.530653 7.726753 2.867737 4.831016 6.645494 26 C 4.018184 4.363532 4.421577 11.335380 4.647611 27 C 4.390461 4.473137 5.177654 11.501119 4.770127 28 C 5.474515 5.047087 6.526914 12.814300 5.615493 29 C 6.166181 5.501410 7.202037 13.905315 6.288116 30 C 5.907770 5.408305 6.683563 13.778335 6.195143 31 C 4.902544 4.858828 5.358724 12.559636 5.424325 32 H 2.100207 2.150286 6.356837 9.657834 1.081900 33 H 3.230216 2.148920 6.155736 12.279054 3.145710 34 H 3.253575 5.037688 1.905908 8.155899 4.394446 35 H 5.082958 6.123497 3.320575 10.941020 6.138318 36 H 6.898997 8.925765 3.349424 7.712844 8.199071 37 H 6.919475 9.124919 4.072027 5.633689 8.124211 38 H 8.103793 10.335421 5.833620 3.490921 9.145698 39 H 6.619571 8.676558 4.888203 3.492335 7.480501 40 H 5.115165 7.205569 2.520757 5.645365 6.206604 41 H 4.182007 4.544828 4.920312 10.692508 4.576252 42 H 7.113444 6.226761 8.275373 14.906757 7.112744 43 H 6.704648 6.077840 7.445168 14.691808 6.963972 44 H 3.259577 3.955578 4.080092 10.965200 4.116275 45 H 2.520674 4.186071 2.760392 9.208970 3.749304 46 H 5.634812 6.959333 2.985565 9.629302 6.662747 47 H 6.634124 7.914802 3.468623 10.540029 7.738633 48 H 6.076929 6.932234 4.175811 11.318464 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883162 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206957 4.782696 4.811630 3.912248 4.669270 18 C 6.669375 4.379725 4.263891 3.667465 4.342957 19 C 10.374386 8.959096 8.918767 8.913598 9.256461 20 C 7.386083 5.359545 5.276009 4.929746 5.473941 21 C 8.379345 6.405368 6.522854 6.142218 6.763192 22 C 9.258799 7.483832 7.588437 7.339777 7.878741 23 C 9.256613 7.670938 7.620011 7.537296 7.927647 24 C 8.367681 6.824721 6.587844 6.593388 6.867908 25 C 7.390052 5.626426 5.332686 5.231828 5.558180 26 C 3.299720 2.514494 1.523586 2.534746 2.994846 27 C 3.723930 3.582617 2.532694 3.619725 3.661322 28 C 4.385301 4.722785 3.806957 4.766753 4.653922 29 C 4.687409 5.081933 4.350877 5.121834 5.093111 30 C 4.351682 4.392881 3.848360 4.420315 4.634221 31 C 3.660689 3.108404 2.562015 3.123684 3.613642 32 H 3.130593 4.456936 5.211552 6.628214 7.627511 33 H 1.081162 2.855930 3.585420 4.860581 5.904292 34 H 4.396938 2.661721 1.921873 2.470147 3.062148 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125469 5.740525 5.870915 4.948538 5.668864 37 H 8.625141 6.561846 6.816859 6.309134 7.040324 38 H 10.098501 8.346853 8.551299 8.271048 8.857021 39 H 8.614788 7.279895 6.928054 7.069137 7.210631 40 H 6.836918 5.136321 4.614020 4.607215 4.787266 41 H 4.018378 3.823966 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172662 6.057206 43 H 4.997032 5.073686 4.697672 5.095517 5.347395 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068604 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719463 3.025727 2.501356 3.715885 1.402401 22 C 5.975355 4.403170 3.772239 2.451087 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716594 1.401810 26 C 3.860725 6.240630 5.749226 10.281074 6.755800 27 C 4.868263 7.229989 6.544777 10.512210 7.359941 28 C 6.122604 8.522774 7.897450 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897840 9.538792 30 C 5.869168 8.214631 7.958930 12.719615 9.088176 31 C 4.527883 6.852954 6.606902 11.479991 7.760445 32 H 6.768053 7.946498 7.060653 8.903961 7.156897 33 H 5.721278 7.616427 7.214056 11.287646 8.079041 34 H 2.423390 4.170881 3.155667 7.093393 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603774 2.939254 37 H 4.825946 2.737564 2.728299 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183329 5.881617 4.632053 2.674488 3.407300 40 H 3.779781 4.033575 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638027 10.050815 9.622205 13.915275 10.609183 43 H 6.515034 8.776673 8.662090 13.614941 9.866110 44 H 3.376800 5.133238 5.001465 9.872559 6.121837 45 H 2.554159 3.920935 3.532034 8.118919 4.475629 46 H 2.763857 4.791733 4.182522 8.565533 5.078159 47 H 2.689342 4.480394 4.393027 9.430192 5.579025 48 H 3.434341 5.703697 5.399231 10.233812 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030006 9.070196 9.021981 7.912633 6.702626 27 C 8.693324 9.599918 9.351899 8.128943 7.045045 28 C 10.076084 10.982825 10.710407 9.465624 8.406321 29 C 10.839074 11.845464 11.699286 10.509159 9.368505 30 C 10.323071 11.429483 11.446221 10.350763 9.120998 31 C 8.969718 10.100038 10.178278 9.135241 7.873607 32 H 7.940043 8.388828 8.111180 7.339546 6.831186 33 H 9.098716 10.063277 10.119462 9.214425 8.156621 34 H 5.101086 5.995413 5.840153 4.722241 3.528089 35 H 6.800801 8.069985 8.397430 7.540834 6.166302 36 H 2.928286 4.248911 5.272150 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244163 9.036104 8.656836 7.381812 6.399239 42 H 11.916363 12.911703 12.736609 11.525904 10.407250 43 H 11.054653 12.213266 12.312961 11.263353 10.000950 44 H 7.088677 8.245764 8.555116 7.776972 6.541121 45 H 5.419291 6.517978 6.812300 6.091298 4.901660 46 H 6.433241 7.420234 7.299548 6.144495 4.914654 47 H 6.774050 7.930399 8.086443 7.124099 5.812652 48 H 7.825992 8.928260 8.927689 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617070 5.600435 6.418161 7.181296 7.195018 33 H 3.148028 3.671373 4.079974 4.070425 3.593767 34 H 3.193333 3.609406 4.993903 5.875524 5.631650 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294821 8.306243 9.593928 10.024525 9.210553 37 H 8.335474 9.140030 10.509825 11.159199 10.518741 38 H 10.049618 10.624911 12.010029 12.843291 12.381203 39 H 8.134109 8.165311 9.447595 10.583593 10.567261 40 H 5.881368 6.107173 7.445988 8.457236 8.301748 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711446 6.135336 5.431460 46 H 3.321364 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723066 5.635205 5.956304 5.402180 48 H 2.662844 3.187457 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025815 4.972413 0.000000 35 H 2.829448 7.117593 4.766483 3.474616 0.000000 36 H 7.850861 8.751704 8.539454 5.213480 5.205135 37 H 9.141965 8.403249 9.278431 5.631148 6.814889 38 H 11.035693 9.149094 10.906100 7.020054 8.938931 39 H 9.429246 7.385714 9.487479 5.010187 8.078582 40 H 7.113775 6.459170 7.565713 2.740074 5.624272 41 H 3.368892 5.262550 4.235253 3.170662 4.520358 42 H 3.389605 7.961234 4.837400 6.929717 6.060475 43 H 2.135752 7.984429 4.096578 6.552620 4.572644 44 H 2.806449 5.153990 2.676934 3.641786 2.557002 45 H 4.104402 4.599009 3.786430 2.555023 3.024793 46 H 4.246084 7.405781 6.244997 2.639539 3.062179 47 H 4.424391 8.587176 6.821982 3.871030 2.512282 48 H 3.062545 7.870452 5.725234 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301642 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801728 10.082864 7.316244 5.416228 42 H 11.087529 12.242328 13.914835 11.558818 9.475822 43 H 9.723425 11.167133 13.133760 11.532068 9.223433 44 H 6.023905 7.103733 9.055119 8.290340 6.096533 45 H 4.826080 5.525920 7.338684 6.660639 4.587101 46 H 5.803139 6.868288 8.444919 6.372316 4.036981 47 H 5.371097 6.958212 8.858569 7.544083 5.157613 48 H 6.700428 8.105737 9.917371 8.081588 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490520 6.393224 6.056350 4.762133 4.403987 47 H 4.891514 6.870271 5.982079 4.903904 4.822648 48 H 3.550610 5.129078 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599131128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000083 0.000000601 0.000000183 2 9 0.000000324 0.000001066 0.000000622 3 9 -0.000000327 0.000000506 -0.000000050 4 8 -0.000000065 0.000000027 -0.000000291 5 7 0.000000631 -0.000000091 0.000000298 6 7 0.000000745 -0.000000515 0.000000445 7 7 0.000000815 -0.000000449 0.000000458 8 7 -0.000000273 0.000000026 -0.000000004 9 7 -0.000000439 -0.000002038 -0.000001110 10 6 0.000000792 -0.000000792 0.000000287 11 6 0.000000853 0.000000063 0.000000651 12 6 0.000000472 0.000000034 0.000000345 13 6 0.000000063 0.000000432 0.000000152 14 6 -0.000000123 0.000000620 0.000000143 15 6 -0.000000545 0.000000743 -0.000000064 16 6 -0.000000135 0.000000345 -0.000000060 17 6 0.000000082 0.000000176 -0.000000097 18 6 -0.000000096 -0.000000270 0.000000077 19 6 -0.000000258 -0.000001810 -0.000000824 20 6 -0.000000231 -0.000000482 -0.000000344 21 6 -0.000000123 -0.000000706 -0.000000581 22 6 -0.000000192 -0.000001052 -0.000000535 23 6 -0.000000413 -0.000001269 -0.000000762 24 6 -0.000000500 -0.000001121 -0.000000945 25 6 -0.000000457 -0.000000713 -0.000000483 26 6 0.000000033 0.000000549 0.000000239 27 6 -0.000000081 0.000000409 -0.000000004 28 6 -0.000000195 0.000000610 0.000000187 29 6 -0.000000005 0.000000999 0.000000351 30 6 0.000000155 0.000001121 0.000000511 31 6 0.000000059 0.000000966 0.000000457 32 1 0.000000893 -0.000001020 0.000000248 33 1 0.000000825 0.000000233 0.000000725 34 1 -0.000000216 -0.000000171 0.000000036 35 1 -0.000000005 0.000000908 0.000000329 36 1 0.000000020 0.000000135 0.000000040 37 1 0.000000075 -0.000000554 -0.000000181 38 1 -0.000000042 -0.000001248 -0.000000500 39 1 -0.000000572 -0.000001313 -0.000000898 40 1 -0.000000487 -0.000000629 -0.000000565 41 1 -0.000000259 0.000000155 -0.000000130 42 1 -0.000000045 0.000001137 0.000000415 43 1 0.000000243 0.000001400 0.000000729 44 1 0.000000572 0.000000434 0.000000547 45 1 0.000000458 0.000000043 0.000000399 46 1 -0.000000682 0.000000544 -0.000000293 47 1 -0.000000692 0.000000964 -0.000000122 48 1 -0.000000569 0.000000998 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000219 RMS 0.000000052 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 2.27D-12 DEPred=-1.71D-11 R=-1.33D-01 Trust test=-1.33D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00323 0.00413 0.00645 Eigenvalues --- 0.00807 0.00958 0.01132 0.01369 0.01634 Eigenvalues --- 0.01806 0.01918 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02422 Eigenvalues --- 0.02496 0.02512 0.03250 0.04642 0.04677 Eigenvalues --- 0.04946 0.05139 0.05458 0.05553 0.05595 Eigenvalues --- 0.05812 0.05957 0.06728 0.06873 0.07272 Eigenvalues --- 0.07448 0.08574 0.08602 0.09810 0.12731 Eigenvalues --- 0.14999 0.15583 0.15774 0.15858 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16074 0.16161 0.16841 0.18309 Eigenvalues --- 0.18988 0.19427 0.20739 0.22019 0.22170 Eigenvalues --- 0.22420 0.22923 0.23279 0.23404 0.23976 Eigenvalues --- 0.24448 0.24692 0.24884 0.24919 0.25018 Eigenvalues --- 0.25136 0.25329 0.25807 0.26042 0.27504 Eigenvalues --- 0.27759 0.29500 0.29797 0.30696 0.31431 Eigenvalues --- 0.32828 0.33659 0.34455 0.34509 0.34548 Eigenvalues --- 0.34674 0.34724 0.34818 0.35336 0.35411 Eigenvalues --- 0.35419 0.35474 0.35494 0.35496 0.35645 Eigenvalues --- 0.35763 0.35921 0.35984 0.36587 0.36872 Eigenvalues --- 0.40267 0.40376 0.40998 0.41930 0.42448 Eigenvalues --- 0.43007 0.44540 0.45512 0.46025 0.46732 Eigenvalues --- 0.46874 0.46958 0.47587 0.47791 0.48106 Eigenvalues --- 0.48514 0.48964 0.49329 0.51343 0.52128 Eigenvalues --- 0.52665 0.53982 0.54507 0.56543 0.59607 Eigenvalues --- 0.62919 0.68226 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.96108147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79390248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.886785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976603 6.695385 2 9 0 -1.994763 10.815130 2.800210 3 9 0 2.387000 9.360158 -0.036055 4 8 0 1.081039 8.426393 4.479609 5 7 0 1.111818 11.204077 5.090521 6 7 0 2.122456 10.931593 5.940773 7 7 0 2.691240 12.623087 4.552822 8 7 0 -0.489714 7.380866 6.490452 9 7 0 3.765519 4.212391 11.970408 10 6 0 3.042671 11.807305 5.578966 11 6 0 1.467945 12.209526 4.271987 12 6 0 -0.110354 10.433924 5.116190 13 6 0 -0.055255 9.193680 4.184244 14 6 0 -1.352894 8.342836 4.379033 15 6 0 -1.366122 7.118931 3.456148 16 6 0 -1.476021 7.894189 5.808471 17 6 0 -2.183962 7.277351 8.050512 18 6 0 -0.864689 7.031795 7.769185 19 6 0 2.980422 4.692459 11.260119 20 6 0 0.122880 6.437197 8.679384 21 6 0 -0.115376 6.360322 10.059257 22 6 0 0.815472 5.786682 10.908697 23 6 0 2.015178 5.282156 10.387291 24 6 0 2.268691 5.360172 9.011599 25 6 0 1.328059 5.933175 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299923 9.719926 0.665796 29 6 0 0.336117 10.505736 0.054417 30 6 0 -0.782372 10.869074 0.796880 31 6 0 -0.895017 10.438603 2.108457 32 1 0 4.000056 11.862257 6.079867 33 1 0 0.813307 12.606023 3.508344 34 1 0 0.898011 7.979853 5.329451 35 1 0 -2.211512 8.977294 4.142464 36 1 0 -2.733958 7.069995 8.957305 37 1 0 -1.029260 6.767013 10.479611 38 1 0 0.623756 5.734179 11.974945 39 1 0 3.197076 4.969532 8.608859 40 1 0 1.518912 5.987277 7.104949 41 1 0 1.958307 8.675429 2.423414 42 1 0 0.459686 10.823453 -0.974738 43 1 0 -1.569164 11.481955 0.371108 44 1 0 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6.333826 9.519682 4.973116 5.919704 18 C 2.540641 6.346763 8.770206 4.068423 5.337580 19 C 8.183174 11.567611 12.236956 7.970272 9.162794 20 C 3.979680 7.629901 9.467249 4.744795 6.048230 21 C 4.695256 8.721879 10.824797 6.068981 7.046724 22 C 6.069253 9.946369 11.620113 6.954982 7.955323 23 C 6.759235 10.210642 11.198860 6.757185 7.996310 24 C 6.292591 9.301342 9.893125 5.599211 7.131931 25 C 4.977814 7.982401 8.956526 4.461238 6.108828 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704841 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998877 6.913066 6.801981 4.784000 3.123128 33 H 6.772037 3.404998 5.057165 4.299342 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843438 37 H 4.419115 8.734566 11.356692 6.573198 7.301647 38 H 6.765922 10.809646 12.669683 7.977292 8.806434 39 H 7.118195 9.739949 9.729766 5.786036 7.456309 40 H 4.921994 7.361036 7.945051 3.610184 5.607018 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364163 2.554668 4.507664 5.765398 5.434863 44 H 4.146840 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840526 6.765636 2.719264 2.043480 46 H 4.204421 4.648745 5.471406 2.622320 5.176760 47 H 3.462220 4.386516 6.569994 3.940022 5.954566 48 H 4.608834 3.468042 4.877592 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430690 0.000000 9 N 9.176264 11.265633 7.627330 0.000000 10 C 1.320823 1.357194 5.736020 9.952676 0.000000 11 C 2.201441 1.321495 5.663036 11.335726 2.085602 12 C 2.431677 3.599826 3.369522 10.035446 3.470145 13 C 3.293655 4.409072 2.965408 10.001795 4.286425 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925360 3.169180 10.357332 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029073 8.036065 2.305424 7.756023 7.344844 18 C 5.241616 7.365607 1.377539 6.858435 6.547520 19 C 8.243685 10.390685 6.482214 1.162477 9.104967 20 C 5.630088 7.867035 2.461139 5.389751 6.853892 21 C 6.547238 8.798873 3.730685 4.829850 7.727607 22 C 7.270390 9.521139 4.875020 3.508333 8.343522 23 C 7.190213 9.401455 5.085707 2.591207 8.170269 24 C 6.363339 8.532830 4.248316 3.508909 7.344899 25 C 5.530698 7.726807 2.867743 4.831016 6.645549 26 C 4.018171 4.363532 4.421577 11.335379 4.647601 27 C 4.390443 4.473142 5.177656 11.501121 4.770114 28 C 5.474494 5.047086 6.526915 12.814303 5.615475 29 C 6.166161 5.501402 7.202038 13.905316 6.288096 30 C 5.907755 5.408294 6.683562 13.778333 6.195125 31 C 4.902533 4.858820 5.358723 12.559633 5.424313 32 H 2.100207 2.150286 6.356846 9.657844 1.081900 33 H 3.230217 2.148920 6.155737 12.279053 3.145710 34 H 3.253575 5.037703 1.905909 8.155898 4.394453 35 H 5.082959 6.123494 3.320574 10.941019 6.138317 36 H 6.898996 8.925753 3.349423 7.712839 8.199068 37 H 6.919399 9.124832 4.072016 5.633691 8.124131 38 H 8.103730 10.335350 5.833614 3.490922 9.145631 39 H 6.619642 8.676648 4.888210 3.492334 7.480591 40 H 5.115254 7.205670 2.520769 5.645366 6.206706 41 H 4.181989 4.544840 4.920315 10.692512 4.576243 42 H 7.113424 6.226751 8.275375 14.906759 7.112722 43 H 6.704634 6.077824 7.445167 14.691806 6.963954 44 H 3.259580 3.955574 4.080082 10.965184 4.116275 45 H 2.520679 4.186070 2.760384 9.208953 3.749307 46 H 5.634809 6.959346 2.985567 9.629308 6.662751 47 H 6.634123 7.914808 3.468626 10.540037 7.738635 48 H 6.076923 6.932239 4.175812 11.318468 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206943 4.782683 4.811626 3.912249 4.669276 18 C 6.669368 4.379713 4.263887 3.667465 4.342961 19 C 10.374385 8.959084 8.918763 8.913598 9.256467 20 C 7.386077 5.359532 5.276004 4.929745 5.473946 21 C 8.379295 6.405324 6.522831 6.142211 6.763202 22 C 9.258756 7.483792 7.588417 7.339772 7.878752 23 C 9.256611 7.670926 7.620007 7.537296 7.927652 24 C 8.367722 6.824737 6.587858 6.593393 6.867906 25 C 7.390096 5.626447 5.332703 5.231834 5.558177 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628215 7.627511 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396953 2.661719 1.921873 2.470147 3.062148 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625055 6.561776 6.816821 6.309121 7.040337 38 H 10.098432 8.346798 8.551271 8.271041 8.857034 39 H 8.614863 7.279932 6.928081 7.069147 7.210626 40 H 6.837006 5.136374 4.614059 4.607228 4.787255 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220159 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281072 6.755797 27 C 4.868264 7.229989 6.544777 10.512212 7.359941 28 C 6.122605 8.522773 7.897451 11.846484 8.739527 29 C 6.573672 8.983919 8.545633 12.897840 9.538791 30 C 5.869168 8.214628 7.958927 12.719614 9.088173 31 C 4.527882 6.852950 6.606898 11.479988 7.760442 32 H 6.768061 7.946502 7.060659 8.903970 7.156904 33 H 5.721275 7.616407 7.214045 11.287644 8.079032 34 H 2.423391 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776669 8.662087 13.614938 9.866106 44 H 3.376791 5.133218 5.001448 9.872544 6.121819 45 H 2.554158 3.920922 3.532020 8.118902 4.475612 46 H 2.763857 4.791739 4.182527 8.565539 5.078165 47 H 2.689344 4.480404 4.393035 9.430201 5.579033 48 H 3.434342 5.703702 5.399235 10.233817 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070178 9.021979 7.912648 6.702644 27 C 8.693307 9.599904 9.351900 8.128962 7.045065 28 C 10.076067 10.982811 10.710409 9.465643 8.406341 29 C 10.839056 11.845448 11.699286 10.509176 9.368524 30 C 10.323050 11.429465 11.446218 10.350778 9.121014 31 C 8.969696 10.100018 10.178274 9.135255 7.873623 32 H 7.940002 8.388790 8.111188 7.339605 6.831246 33 H 9.098665 10.063232 10.119458 9.214462 8.156661 34 H 5.101068 5.995398 5.840151 4.722256 3.528109 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928294 4.248915 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036092 8.656839 7.381833 6.399261 42 H 11.916345 12.911687 12.736609 11.525922 10.407268 43 H 11.054631 12.213247 12.312957 11.263367 10.000965 44 H 7.088628 8.245720 8.555099 7.776983 6.541136 45 H 5.419241 6.517933 6.812282 6.091310 4.901677 46 H 6.433254 7.420247 7.299554 6.144493 4.914649 47 H 6.774073 7.930420 8.086452 7.124093 5.812644 48 H 7.825999 8.928268 8.927693 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181270 7.194997 33 H 3.148047 3.671404 4.080005 4.070446 3.593775 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335438 9.139999 10.509793 11.159165 10.518704 38 H 10.049591 10.624887 12.010006 12.843265 12.381174 39 H 8.134138 8.165344 9.447629 10.583625 10.567290 40 H 5.881406 6.107214 7.446027 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732516 5.438065 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025821 4.972430 0.000000 35 H 2.829447 7.117592 4.766478 3.474616 0.000000 36 H 7.850856 8.751707 8.539430 5.213479 5.205135 37 H 9.141926 8.403172 9.278343 5.631119 6.814873 38 H 11.035663 9.149027 10.906030 7.020032 8.938920 39 H 9.429273 7.385814 9.487550 5.010214 8.078592 40 H 7.113810 6.459278 7.565794 2.740122 5.624284 41 H 3.368893 5.262533 4.235288 3.170664 4.520359 42 H 3.389605 7.961205 4.837420 6.929718 6.060475 43 H 2.135752 7.984407 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024797 46 H 4.246089 7.405782 6.245016 2.639539 3.062179 47 H 4.424393 8.587178 6.821990 3.871031 2.512281 48 H 3.062549 7.870446 5.725249 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801700 10.082843 7.316280 5.416272 42 H 11.087528 12.242295 13.914809 11.558850 9.475858 43 H 9.723421 11.167095 13.133729 11.532096 9.223465 44 H 6.023884 7.103658 9.055059 8.290371 6.096577 45 H 4.826066 5.525843 7.338624 6.660670 4.587152 46 H 5.803146 6.868305 8.444937 6.372309 4.036964 47 H 5.371109 6.958244 8.858598 7.544068 5.157587 48 H 6.700435 8.105746 9.917381 8.081586 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056355 4.762131 4.403986 47 H 4.891518 6.870277 5.982082 4.903900 4.822649 48 H 3.550612 5.129084 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599887774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000045 0.000005 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2925 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2412 2234. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000039 0.000000544 0.000000310 2 9 0.000000326 0.000001047 0.000000644 3 9 -0.000000300 0.000000474 -0.000000058 4 8 -0.000000088 -0.000000067 -0.000000075 5 7 0.000000513 -0.000000162 0.000000456 6 7 0.000000649 -0.000000504 0.000000265 7 7 0.000001042 -0.000000446 0.000000588 8 7 -0.000000101 -0.000000011 -0.000000289 9 7 -0.000000484 -0.000002019 -0.000001151 10 6 0.000000834 -0.000000632 0.000000280 11 6 0.000000805 -0.000000123 0.000000539 12 6 0.000000448 0.000000202 0.000000362 13 6 0.000000031 0.000000376 0.000000160 14 6 -0.000000184 0.000000495 0.000000090 15 6 -0.000000532 0.000000855 -0.000000082 16 6 -0.000000108 0.000000481 0.000000159 17 6 -0.000000198 0.000000191 0.000000035 18 6 -0.000000194 -0.000000029 -0.000000194 19 6 -0.000000411 -0.000001692 -0.000000962 20 6 -0.000000184 -0.000000573 -0.000000400 21 6 -0.000000101 -0.000000714 -0.000000266 22 6 -0.000000142 -0.000001156 -0.000000555 23 6 -0.000000292 -0.000001345 -0.000000720 24 6 -0.000000416 -0.000001108 -0.000000678 25 6 -0.000000387 -0.000000731 -0.000000624 26 6 0.000000003 0.000000555 0.000000243 27 6 -0.000000145 0.000000410 0.000000080 28 6 -0.000000212 0.000000676 0.000000102 29 6 -0.000000007 0.000000963 0.000000365 30 6 0.000000150 0.000001116 0.000000548 31 6 0.000000146 0.000000921 0.000000466 32 1 0.000000873 -0.000001032 0.000000252 33 1 0.000000812 0.000000257 0.000000669 34 1 -0.000000116 -0.000000129 -0.000000152 35 1 -0.000000026 0.000000872 0.000000327 36 1 -0.000000052 0.000000111 0.000000014 37 1 0.000000035 -0.000000596 -0.000000183 38 1 -0.000000081 -0.000001263 -0.000000547 39 1 -0.000000579 -0.000001276 -0.000000935 40 1 -0.000000457 -0.000000578 -0.000000584 41 1 -0.000000258 0.000000143 -0.000000118 42 1 -0.000000051 0.000001139 0.000000412 43 1 0.000000245 0.000001400 0.000000717 44 1 0.000000586 0.000000445 0.000000611 45 1 0.000000468 0.000000016 0.000000332 46 1 -0.000000672 0.000000539 -0.000000286 47 1 -0.000000665 0.000000985 -0.000000115 48 1 -0.000000562 0.000000972 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 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 0.000000129 RMS 0.000000035 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= -2.91D-11 DEPred=-1.89D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00176 0.00298 0.00323 0.00415 0.00656 Eigenvalues --- 0.00804 0.00955 0.01125 0.01374 0.01634 Eigenvalues --- 0.01806 0.01918 0.02046 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02421 Eigenvalues --- 0.02496 0.02511 0.03248 0.04640 0.04678 Eigenvalues --- 0.04921 0.05133 0.05459 0.05554 0.05595 Eigenvalues --- 0.05788 0.05945 0.06730 0.06876 0.07269 Eigenvalues --- 0.07449 0.08563 0.08603 0.09807 0.12737 Eigenvalues --- 0.15040 0.15584 0.15771 0.15840 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16075 0.16163 0.16859 0.18256 Eigenvalues --- 0.18969 0.19419 0.20737 0.22014 0.22113 Eigenvalues --- 0.22392 0.22923 0.23279 0.23401 0.23981 Eigenvalues --- 0.24440 0.24695 0.24882 0.24919 0.25018 Eigenvalues --- 0.25135 0.25334 0.25808 0.26019 0.27530 Eigenvalues --- 0.27764 0.29507 0.29807 0.30716 0.31432 Eigenvalues --- 0.32844 0.33663 0.34452 0.34509 0.34546 Eigenvalues --- 0.34663 0.34719 0.34817 0.35336 0.35411 Eigenvalues --- 0.35419 0.35474 0.35494 0.35496 0.35648 Eigenvalues --- 0.35764 0.35933 0.35984 0.36589 0.36867 Eigenvalues --- 0.40266 0.40369 0.40980 0.41929 0.42449 Eigenvalues --- 0.43010 0.44533 0.45513 0.46007 0.46738 Eigenvalues --- 0.46874 0.46960 0.47586 0.47789 0.48106 Eigenvalues --- 0.48532 0.49002 0.49286 0.51274 0.52119 Eigenvalues --- 0.52632 0.53981 0.54495 0.56555 0.59609 Eigenvalues --- 0.62977 0.68208 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.36429202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76360590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 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2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.125905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976607 6.695390 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386992 9.360143 -0.036058 4 8 0 1.081037 8.426398 4.479611 5 7 0 1.111824 11.204079 5.090518 6 7 0 2.122453 10.931598 5.940781 7 7 0 2.691259 12.623072 4.552813 8 7 0 -0.489715 7.380874 6.490456 9 7 0 3.765523 4.212390 11.970404 10 6 0 3.042677 11.807300 5.578970 11 6 0 1.467964 12.209515 4.271974 12 6 0 -0.110353 10.433933 5.116187 13 6 0 -0.055257 9.193685 4.184245 14 6 0 -1.352897 8.342844 4.379038 15 6 0 -1.366127 7.118937 3.456155 16 6 0 -1.476022 7.894198 5.808477 17 6 0 -2.183965 7.277352 8.050515 18 6 0 -0.864690 7.031799 7.769188 19 6 0 2.980425 4.692459 11.260116 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115393 6.360284 10.059254 22 6 0 0.815456 5.786644 10.908692 23 6 0 2.015179 5.282157 10.387289 24 6 0 2.268709 5.360211 9.011603 25 6 0 1.328075 5.933214 8.170886 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289434 1.978298 28 6 0 1.299917 9.719916 0.665793 29 6 0 0.336112 10.505726 0.054413 30 6 0 -0.782376 10.869069 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862252 6.079877 33 1 0 0.813334 12.606007 3.508322 34 1 0 0.898009 7.979859 5.329454 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733961 7.069995 8.957307 37 1 0 -1.029292 6.766943 10.479606 38 1 0 0.623726 5.734110 11.974936 39 1 0 3.197107 4.969602 8.608866 40 1 0 1.518941 5.987345 7.104958 41 1 0 1.958302 8.675424 2.423414 42 1 0 0.459680 10.823438 -0.974743 43 1 0 -1.569166 11.481950 0.371104 44 1 0 -0.941529 11.084427 4.839189 45 1 0 -0.251352 10.109634 6.148702 46 1 0 -0.485231 6.498886 3.638144 47 1 0 -2.260582 6.517142 3.635748 48 1 0 -1.365660 7.427279 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441370 3.879134 5.595349 2.844234 0.000000 6 N 5.931136 5.179598 6.185633 3.081492 1.348542 7 N 7.626778 5.319687 5.638885 4.495581 2.190270 8 N 2.553703 5.260916 7.401914 2.757513 4.375117 9 N 9.342813 12.683437 13.136012 9.004238 10.161626 10 C 7.211563 5.837955 6.160117 4.060434 2.081023 11 C 6.590681 4.012590 5.246206 3.808517 1.344526 12 C 4.083922 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770205 4.068424 5.337584 19 C 8.183175 11.567613 12.236951 7.970271 9.162794 20 C 3.979680 7.629905 9.467247 4.744796 6.048234 21 C 4.695256 8.721895 10.824806 6.068994 7.046754 22 C 6.069253 9.946383 11.620120 6.954992 7.955350 23 C 6.759236 10.210645 11.198856 6.757184 7.996312 24 C 6.292593 9.301333 9.893110 5.599198 7.131906 25 C 4.977815 7.982391 8.956510 4.461222 6.108801 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607704 4.795986 4.704846 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998875 6.913073 6.802000 4.783998 3.123128 33 H 6.772052 3.405006 5.057140 4.299326 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843447 37 H 4.419114 8.734594 11.356711 6.573220 7.301700 38 H 6.765921 10.809667 12.669696 7.977308 8.806476 39 H 7.118197 9.739931 9.729740 5.786012 7.456264 40 H 4.921996 7.361014 7.945023 3.610150 5.606962 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146853 2.310684 6.149816 3.359343 2.072134 45 H 3.494250 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471400 2.622320 5.176757 47 H 3.462214 4.386515 6.569989 3.940022 5.954565 48 H 4.608831 3.468040 4.877588 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430684 0.000000 9 N 9.176261 11.265622 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952667 0.000000 11 C 2.201441 1.321495 5.663033 11.335722 2.085602 12 C 2.431676 3.599826 3.369525 10.035451 3.470145 13 C 3.293658 4.409069 2.965409 10.001796 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169179 10.357330 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029073 8.036071 2.305424 7.756024 7.344845 18 C 5.241615 7.365608 1.377539 6.858436 6.547518 19 C 8.243682 10.390676 6.482214 1.162477 9.104958 20 C 5.630087 7.867033 2.461139 5.389751 6.853889 21 C 6.547266 8.798903 3.730689 4.829850 7.727635 22 C 7.270415 9.521165 4.875023 3.508333 8.343546 23 C 7.190211 9.401448 5.085707 2.591207 8.170262 24 C 6.363308 8.532790 4.248313 3.508909 7.344859 25 C 5.530664 7.726766 2.867738 4.831016 6.645508 26 C 4.018180 4.363531 4.421577 11.335378 4.647607 27 C 4.390455 4.473137 5.177654 11.501118 4.770122 28 C 5.474508 5.047085 6.526914 12.814299 5.615487 29 C 6.166174 5.501406 7.202037 13.905314 6.288109 30 C 5.907766 5.408301 6.683562 13.778333 6.195137 31 C 4.902541 4.858825 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356838 9.657830 1.081900 33 H 3.230217 2.148920 6.155735 12.279049 3.145710 34 H 3.253574 5.037692 1.905908 8.155897 4.394447 35 H 5.082959 6.123496 3.320575 10.941019 6.138318 36 H 6.898997 8.925763 3.349424 7.712843 8.199071 37 H 6.919450 9.124891 4.072023 5.633690 8.124184 38 H 8.103770 10.335395 5.833618 3.490922 9.145674 39 H 6.619589 8.676580 4.888205 3.492335 7.480524 40 H 5.115190 7.205597 2.520761 5.645365 6.206632 41 H 4.182001 4.544831 4.920313 10.692508 4.576248 42 H 7.113438 6.226757 8.275373 14.906756 7.112736 43 H 6.704644 6.077835 7.445167 14.691806 6.963966 44 H 3.259578 3.955577 4.080089 10.965192 4.116275 45 H 2.520676 4.186071 2.760388 9.208962 3.749305 46 H 5.634810 6.959336 2.985566 9.629305 6.662747 47 H 6.634123 7.914804 3.468625 10.540033 7.738633 48 H 6.076927 6.932235 4.175812 11.318466 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206954 4.782692 4.811629 3.912248 4.669272 18 C 6.669372 4.379721 4.263889 3.667465 4.342959 19 C 10.374381 8.959090 8.918764 8.913598 9.256464 20 C 7.386079 5.359540 5.276006 4.929745 5.473943 21 C 8.379327 6.405353 6.522846 6.142216 6.763196 22 C 9.258783 7.483818 7.588430 7.339775 7.878745 23 C 9.256609 7.670932 7.620008 7.537296 7.927649 24 C 8.367690 6.824723 6.587847 6.593389 6.867908 25 C 7.390063 5.626431 5.332691 5.231829 5.558179 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619725 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121834 5.093113 30 C 4.351681 4.392881 3.848360 4.420315 4.634222 31 C 3.660688 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585424 4.860583 5.904296 34 H 4.396942 2.661720 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740522 5.870914 4.948538 5.668866 37 H 8.625113 6.561824 6.816847 6.309130 7.040329 38 H 10.098476 8.346834 8.551289 8.271046 8.857025 39 H 8.614807 7.279904 6.928061 7.069140 7.210630 40 H 6.836943 5.136336 4.614031 4.607219 4.787263 41 H 4.018383 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172662 6.057207 43 H 4.997030 5.073686 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716594 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868263 7.229989 6.544776 10.512209 7.359941 28 C 6.122604 8.522774 7.897450 11.846481 8.739527 29 C 6.573671 8.983920 8.545633 12.897838 9.538791 30 C 5.869168 8.214630 7.958929 12.719613 9.088174 31 C 4.527883 6.852953 6.606900 11.479989 7.760444 32 H 6.768055 7.946500 7.060654 8.903957 7.156897 33 H 5.721277 7.616422 7.214052 11.287641 8.079037 34 H 2.423391 4.170881 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183330 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662089 13.614939 9.866108 44 H 3.376798 5.133233 5.001459 9.872552 6.121830 45 H 2.554159 3.920932 3.532029 8.118912 4.475622 46 H 2.763857 4.791734 4.182524 8.565536 5.078161 47 H 2.689343 4.480396 4.393030 9.430196 5.579028 48 H 3.434342 5.703698 5.399232 10.233814 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021979 7.912636 6.702630 27 C 8.693318 9.599913 9.351898 8.128948 7.045050 28 C 10.076078 10.982819 10.710406 9.465629 8.406327 29 C 10.839067 11.845458 11.699285 10.509163 9.368510 30 C 10.323064 11.429476 11.446219 10.350766 9.121002 31 C 8.969711 10.100031 10.178275 9.135244 7.873611 32 H 7.940027 8.388812 8.111177 7.339559 6.831200 33 H 9.098698 10.063260 10.119457 9.214433 8.156631 34 H 5.101080 5.995407 5.840151 4.722244 3.528094 35 H 6.800798 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656836 7.381817 6.399245 42 H 11.916357 12.911697 12.736608 11.525908 10.407254 43 H 11.054645 12.213259 12.312958 11.263357 10.000954 44 H 7.088660 8.245749 8.555109 7.776973 6.541124 45 H 5.419274 6.517962 6.812292 6.091299 4.901663 46 H 6.433245 7.420239 7.299551 6.144496 4.914653 47 H 6.774058 7.930406 8.086447 7.124098 5.812650 48 H 7.825995 8.928263 8.927691 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418152 7.181287 7.195012 33 H 3.148034 3.671382 4.079983 4.070431 3.593769 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335462 9.140020 10.509815 11.159188 10.518729 38 H 10.049609 10.624903 12.010021 12.843282 12.381193 39 H 8.134117 8.165320 9.447604 10.583601 10.567269 40 H 5.881378 6.107185 7.445999 8.457247 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187457 3.923789 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025815 4.972418 0.000000 35 H 2.829447 7.117592 4.766482 3.474616 0.000000 36 H 7.850860 8.751706 8.539448 5.213480 5.205135 37 H 9.141952 8.403223 9.278402 5.631139 6.814884 38 H 11.035683 9.149069 10.906075 7.020046 8.938927 39 H 9.429253 7.385739 9.487498 5.010193 8.078585 40 H 7.113785 6.459199 7.565736 2.740088 5.624275 41 H 3.368893 5.262544 4.235264 3.170662 4.520358 42 H 3.389605 7.961224 4.837406 6.929718 6.060475 43 H 2.135752 7.984422 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641786 2.557001 45 H 4.104403 4.599011 3.786428 2.555022 3.024794 46 H 4.246085 7.405780 6.245002 2.639539 3.062179 47 H 4.424392 8.587176 6.821985 3.871031 2.512282 48 H 3.062546 7.870449 5.725239 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082856 7.316254 5.416240 42 H 11.087529 12.242317 13.914826 11.558827 9.475833 43 H 9.723424 11.167120 13.133749 11.532075 9.223442 44 H 6.023900 7.103709 9.055098 8.290347 6.096545 45 H 4.826077 5.525895 7.338664 6.660646 4.587115 46 H 5.803141 6.868294 8.444926 6.372315 4.036977 47 H 5.371100 6.958223 8.858579 7.544080 5.157606 48 H 6.700430 8.105740 9.917374 8.081588 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550610 5.129079 4.542021 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600340469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000029 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3144 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000057 0.000000625 0.000000166 2 9 0.000000329 0.000001063 0.000000623 3 9 -0.000000315 0.000000497 -0.000000057 4 8 -0.000000127 0.000000034 -0.000000167 5 7 0.000000742 -0.000000043 0.000000343 6 7 0.000000644 -0.000000541 0.000000329 7 7 0.000000830 -0.000000378 0.000000407 8 7 -0.000000285 0.000000087 -0.000000043 9 7 -0.000000440 -0.000002041 -0.000001108 10 6 0.000000800 -0.000000817 0.000000384 11 6 0.000000759 -0.000000042 0.000000620 12 6 0.000000484 0.000000097 0.000000385 13 6 0.000000062 0.000000383 0.000000141 14 6 -0.000000128 0.000000638 0.000000164 15 6 -0.000000549 0.000000750 -0.000000087 16 6 -0.000000113 0.000000300 0.000000005 17 6 0.000000033 0.000000172 -0.000000026 18 6 -0.000000110 -0.000000237 -0.000000106 19 6 -0.000000352 -0.000001747 -0.000000911 20 6 -0.000000226 -0.000000493 -0.000000347 21 6 -0.000000082 -0.000000734 -0.000000413 22 6 -0.000000132 -0.000001088 -0.000000554 23 6 -0.000000403 -0.000001273 -0.000000784 24 6 -0.000000489 -0.000001134 -0.000000816 25 6 -0.000000361 -0.000000760 -0.000000512 26 6 0.000000045 0.000000558 0.000000214 27 6 -0.000000141 0.000000428 0.000000046 28 6 -0.000000161 0.000000599 0.000000176 29 6 -0.000000023 0.000001001 0.000000336 30 6 0.000000118 0.000001131 0.000000543 31 6 0.000000131 0.000000922 0.000000480 32 1 0.000000920 -0.000001013 0.000000264 33 1 0.000000854 0.000000229 0.000000732 34 1 -0.000000193 -0.000000125 -0.000000081 35 1 -0.000000000 0.000000884 0.000000328 36 1 -0.000000012 0.000000131 0.000000060 37 1 0.000000043 -0.000000555 -0.000000187 38 1 -0.000000056 -0.000001252 -0.000000533 39 1 -0.000000590 -0.000001294 -0.000000907 40 1 -0.000000485 -0.000000613 -0.000000572 41 1 -0.000000262 0.000000160 -0.000000138 42 1 -0.000000043 0.000001141 0.000000400 43 1 0.000000245 0.000001401 0.000000720 44 1 0.000000581 0.000000420 0.000000568 45 1 0.000000457 0.000000038 0.000000357 46 1 -0.000000687 0.000000540 -0.000000295 47 1 -0.000000685 0.000000965 -0.000000122 48 1 -0.000000569 0.000000983 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 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 0.000000118 RMS 0.000000032 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= -3.64D-12 DEPred=-9.13D-12 R= 3.99D-01 Trust test= 3.99D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00178 0.00293 0.00323 0.00412 0.00646 Eigenvalues --- 0.00806 0.00958 0.01132 0.01372 0.01634 Eigenvalues --- 0.01806 0.01919 0.02048 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02422 Eigenvalues --- 0.02496 0.02511 0.03250 0.04644 0.04678 Eigenvalues --- 0.04942 0.05138 0.05458 0.05553 0.05595 Eigenvalues --- 0.05809 0.05955 0.06731 0.06873 0.07273 Eigenvalues --- 0.07447 0.08573 0.08603 0.09814 0.12734 Eigenvalues --- 0.15009 0.15583 0.15774 0.15854 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16019 0.16076 0.16162 0.16844 0.18304 Eigenvalues --- 0.18991 0.19425 0.20735 0.22019 0.22165 Eigenvalues --- 0.22415 0.22924 0.23278 0.23405 0.23979 Eigenvalues --- 0.24441 0.24691 0.24877 0.24920 0.25015 Eigenvalues --- 0.25134 0.25335 0.25807 0.26045 0.27492 Eigenvalues --- 0.27762 0.29506 0.29800 0.30695 0.31428 Eigenvalues --- 0.32830 0.33651 0.34455 0.34509 0.34548 Eigenvalues --- 0.34671 0.34719 0.34818 0.35336 0.35412 Eigenvalues --- 0.35419 0.35473 0.35494 0.35495 0.35648 Eigenvalues --- 0.35766 0.35929 0.35982 0.36589 0.36872 Eigenvalues --- 0.40269 0.40373 0.41000 0.41931 0.42449 Eigenvalues --- 0.43010 0.44532 0.45513 0.46032 0.46735 Eigenvalues --- 0.46881 0.46959 0.47586 0.47789 0.48106 Eigenvalues --- 0.48522 0.48983 0.49316 0.51289 0.52095 Eigenvalues --- 0.52634 0.53980 0.54489 0.56543 0.59613 Eigenvalues --- 0.62954 0.68222 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.86896223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78201872D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57680 0.00000 0.00000 0.00001 0.00001 2.57680 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60481 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92748 0.00000 0.00000 0.00001 0.00001 0.92749 D31 3.04364 -0.00000 0.00000 0.00000 0.00000 3.04365 D32 -1.12596 0.00000 0.00000 0.00000 0.00000 -1.12596 D33 3.05582 0.00000 0.00000 0.00000 0.00000 3.05583 D34 -1.11120 -0.00000 0.00000 0.00000 0.00000 -1.11120 D35 1.00238 0.00000 0.00000 0.00000 0.00000 1.00239 D36 -1.13903 0.00000 0.00000 0.00000 0.00000 -1.13902 D37 0.97713 -0.00000 0.00000 0.00000 0.00000 0.97713 D38 3.09071 0.00000 0.00000 0.00000 0.00000 3.09072 D39 -1.05427 -0.00000 0.00000 0.00000 0.00000 -1.05427 D40 1.07404 0.00000 0.00000 0.00000 0.00000 1.07404 D41 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D42 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D43 -1.03632 0.00000 0.00000 0.00000 0.00000 -1.03632 D44 1.02805 0.00000 0.00000 0.00000 0.00000 1.02806 D45 1.01238 0.00000 0.00000 0.00000 0.00000 1.01238 D46 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D47 -1.07813 -0.00000 0.00000 0.00000 0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13038 -0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00001 -0.00001 2.36322 D64 -0.80572 -0.00000 0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77097 -0.00000 0.00000 -0.00001 -0.00001 -1.77098 D66 1.34327 0.00000 0.00000 -0.00000 -0.00000 1.34327 D67 0.30250 -0.00000 0.00000 -0.00001 -0.00001 0.30250 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 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D71 3.10469 0.00000 0.00000 -0.00000 -0.00000 3.10469 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87562 -0.00000 0.00000 -0.00003 -0.00003 2.87559 D74 -0.26705 -0.00000 0.00000 -0.00003 -0.00003 -0.26707 D75 -0.28158 -0.00000 0.00000 -0.00003 -0.00003 -0.28160 D76 2.85894 -0.00000 0.00000 -0.00003 -0.00003 2.85891 D77 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 0.00000 -0.00000 -0.00000 -0.02906 D79 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D80 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11360 D81 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D82 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13966 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000020 0.000004 NO Predicted change in Energy=-7.084326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976604 6.695386 2 9 0 -1.994763 10.815129 2.800210 3 9 0 2.386999 9.360156 -0.036055 4 8 0 1.081038 8.426394 4.479609 5 7 0 1.111819 11.204078 5.090520 6 7 0 2.122455 10.931594 5.940774 7 7 0 2.691242 12.623086 4.552820 8 7 0 -0.489714 7.380867 6.490452 9 7 0 3.765519 4.212389 11.970407 10 6 0 3.042672 11.807306 5.578966 11 6 0 1.467947 12.209525 4.271985 12 6 0 -0.110354 10.433926 5.116190 13 6 0 -0.055255 9.193681 4.184244 14 6 0 -1.352894 8.342837 4.379034 15 6 0 -1.366122 7.118932 3.456149 16 6 0 -1.476021 7.894190 5.808472 17 6 0 -2.183962 7.277352 8.050513 18 6 0 -0.864689 7.031796 7.769185 19 6 0 2.980422 4.692457 11.260118 20 6 0 0.122880 6.437197 8.679384 21 6 0 -0.115378 6.360317 10.059257 22 6 0 0.815470 5.786677 10.908697 23 6 0 2.015178 5.282156 10.387290 24 6 0 2.268693 5.360176 9.011600 25 6 0 1.328061 5.933179 8.170881 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289438 1.978299 28 6 0 1.299923 9.719925 0.665795 29 6 0 0.336117 10.505734 0.054417 30 6 0 -0.782373 10.869073 0.796879 31 6 0 -0.895017 10.438603 2.108456 32 1 0 4.000056 11.862258 6.079867 33 1 0 0.813309 12.606022 3.508342 34 1 0 0.898011 7.979854 5.329452 35 1 0 -2.211512 8.977294 4.142465 36 1 0 -2.733958 7.069996 8.957306 37 1 0 -1.029264 6.767004 10.479611 38 1 0 0.623753 5.734171 11.974944 39 1 0 3.197079 4.969539 8.608860 40 1 0 1.518915 5.987285 7.104950 41 1 0 1.958307 8.675429 2.423415 42 1 0 0.459685 10.823450 -0.974739 43 1 0 -1.569164 11.481954 0.371107 44 1 0 -0.941533 11.084417 4.839194 45 1 0 -0.251350 10.109624 6.148703 46 1 0 -0.485226 6.498881 3.638139 47 1 0 -2.260577 6.517136 3.635741 48 1 0 -1.365653 7.427275 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879130 5.595346 2.844237 0.000000 6 N 5.931136 5.179594 6.185619 3.081490 1.348542 7 N 7.626771 5.319680 5.638887 4.495591 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375118 9 N 9.342812 12.683436 13.136017 9.004239 10.161628 10 C 7.211561 5.837949 6.160106 4.060438 2.081023 11 C 6.590672 4.012583 5.246215 3.808529 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770206 4.068423 5.337581 19 C 8.183174 11.567611 12.236956 7.970272 9.162795 20 C 3.979680 7.629902 9.467249 4.744795 6.048231 21 C 4.695256 8.721881 10.824798 6.068983 7.046728 22 C 6.069253 9.946371 11.620114 6.954983 7.955327 23 C 6.759236 10.210642 11.198860 6.757185 7.996311 24 C 6.292591 9.301341 9.893123 5.599210 7.131929 25 C 4.977814 7.982400 8.956524 4.461236 6.108826 26 C 5.260864 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143125 30 C 6.922454 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998876 6.913067 6.801983 4.784000 3.123128 33 H 6.772038 3.404999 5.057162 4.299341 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843439 37 H 4.419115 8.734569 11.356694 6.573200 7.301654 38 H 6.765922 10.809649 12.669684 7.977294 8.806440 39 H 7.118195 9.739947 9.729763 5.786033 7.456306 40 H 4.921994 7.361033 7.945048 3.610180 5.607012 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765397 5.434863 44 H 4.146841 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840525 6.765636 2.719264 2.043480 46 H 4.204421 4.648745 5.471405 2.622320 5.176759 47 H 3.462220 4.386516 6.569993 3.940022 5.954566 48 H 4.608834 3.468042 4.877592 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430689 0.000000 9 N 9.176265 11.265633 7.627330 0.000000 10 C 1.320823 1.357194 5.736019 9.952677 0.000000 11 C 2.201441 1.321495 5.663036 11.335727 2.085602 12 C 2.431677 3.599826 3.369522 10.035447 3.470145 13 C 3.293655 4.409072 2.965408 10.001796 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925360 3.169179 10.357331 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029073 8.036065 2.305424 7.756023 7.344844 18 C 5.241617 7.365608 1.377539 6.858436 6.547520 19 C 8.243686 10.390686 6.482214 1.162477 9.104967 20 C 5.630088 7.867035 2.461139 5.389751 6.853893 21 C 6.547242 8.798877 3.730686 4.829850 7.727611 22 C 7.270394 9.521144 4.875021 3.508333 8.343526 23 C 7.190214 9.401456 5.085707 2.591207 8.170270 24 C 6.363337 8.532827 4.248315 3.508909 7.344896 25 C 5.530695 7.726803 2.867742 4.831016 6.645546 26 C 4.018172 4.363532 4.421577 11.335379 4.647602 27 C 4.390444 4.473141 5.177655 11.501121 4.770115 28 C 5.474495 5.047086 6.526915 12.814303 5.615477 29 C 6.166163 5.501402 7.202038 13.905316 6.288098 30 C 5.907756 5.408295 6.683562 13.778334 6.195127 31 C 4.902534 4.858820 5.358723 12.559634 5.424314 32 H 2.100207 2.150286 6.356845 9.657844 1.081900 33 H 3.230217 2.148920 6.155737 12.279054 3.145710 34 H 3.253574 5.037702 1.905909 8.155898 4.394452 35 H 5.082959 6.123494 3.320574 10.941019 6.138317 36 H 6.898996 8.925754 3.349423 7.712840 8.199069 37 H 6.919406 9.124840 4.072017 5.633691 8.124137 38 H 8.103735 10.335356 5.833615 3.490922 9.145637 39 H 6.619637 8.676642 4.888209 3.492334 7.480585 40 H 5.115248 7.205663 2.520768 5.645366 6.206698 41 H 4.181990 4.544839 4.920315 10.692512 4.576243 42 H 7.113425 6.226752 8.275374 14.906759 7.112724 43 H 6.704635 6.077825 7.445167 14.691806 6.963955 44 H 3.259580 3.955574 4.080083 10.965186 4.116275 45 H 2.520679 4.186070 2.760385 9.208955 3.749307 46 H 5.634809 6.959345 2.985567 9.629307 6.662750 47 H 6.634123 7.914807 3.468626 10.540035 7.738635 48 H 6.076923 6.932238 4.175812 11.318467 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206944 4.782684 4.811626 3.912249 4.669276 18 C 6.669369 4.379714 4.263887 3.667465 4.342961 19 C 10.374386 8.959086 8.918764 8.913598 9.256466 20 C 7.386078 5.359533 5.276005 4.929745 5.473945 21 C 8.379300 6.405328 6.522833 6.142212 6.763201 22 C 9.258760 7.483796 7.588419 7.339772 7.878750 23 C 9.256612 7.670927 7.620007 7.537296 7.927651 24 C 8.367719 6.824736 6.587857 6.593393 6.867906 25 C 7.390093 5.626446 5.332702 5.231833 5.558177 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661325 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904304 34 H 4.396951 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125453 5.740513 5.870912 4.948538 5.668870 37 H 8.625063 6.561782 6.816824 6.309122 7.040336 38 H 10.098438 8.346803 8.551273 8.271041 8.857033 39 H 8.614858 7.279930 6.928079 7.069146 7.210625 40 H 6.837000 5.136371 4.614056 4.607227 4.787255 41 H 4.018395 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997025 5.073687 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068616 4.220158 2.782993 2.168398 1.092503 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281073 6.755797 27 C 4.868264 7.229989 6.544777 10.512212 7.359941 28 C 6.122605 8.522774 7.897451 11.846484 8.739527 29 C 6.573672 8.983919 8.545633 12.897840 9.538791 30 C 5.869168 8.214628 7.958927 12.719614 9.088173 31 C 4.527882 6.852950 6.606899 11.479988 7.760442 32 H 6.768060 7.946502 7.060659 8.903971 7.156904 33 H 5.721275 7.616409 7.214046 11.287645 8.079033 34 H 2.423391 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264830 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776669 8.662087 13.614939 9.866106 44 H 3.376792 5.133220 5.001449 9.872545 6.121821 45 H 2.554158 3.920923 3.532021 8.118905 4.475614 46 H 2.763857 4.791739 4.182527 8.565538 5.078164 47 H 2.689344 4.480403 4.393034 9.430199 5.579032 48 H 3.434342 5.703702 5.399234 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070179 9.021979 7.912647 6.702642 27 C 8.693308 9.599905 9.351900 8.128960 7.045063 28 C 10.076069 10.982812 10.710408 9.465642 8.406340 29 C 10.839057 11.845449 11.699286 10.509174 9.368522 30 C 10.323052 11.429466 11.446219 10.350777 9.121013 31 C 8.969698 10.100020 10.178275 9.135254 7.873621 32 H 7.940006 8.388794 8.111189 7.339601 6.831242 33 H 9.098669 10.063236 10.119459 9.214460 8.156658 34 H 5.101070 5.995399 5.840151 4.722255 3.528107 35 H 6.800793 8.069978 8.397428 7.540839 6.166308 36 H 2.928293 4.248914 5.272146 5.287055 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036093 8.656839 7.381831 6.399259 42 H 11.916347 12.911689 12.736609 11.525920 10.407266 43 H 11.054633 12.213249 12.312958 11.263366 10.000964 44 H 7.088633 8.245724 8.555101 7.776983 6.541135 45 H 5.419245 6.517938 6.812285 6.091310 4.901677 46 H 6.433253 7.420246 7.299553 6.144493 4.914649 47 H 6.774071 7.930418 8.086450 7.124093 5.812644 48 H 7.825998 8.928267 8.927692 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418137 7.181272 7.194999 33 H 3.148046 3.671402 4.080002 4.070445 3.593775 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335441 9.140001 10.509796 11.159168 10.518707 38 H 10.049593 10.624889 12.010008 12.843268 12.381177 39 H 8.134136 8.165342 9.447626 10.583622 10.567288 40 H 5.881403 6.107210 7.446024 8.457270 8.301779 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438064 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025820 4.972429 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850857 8.751707 8.539432 5.213479 5.205135 37 H 9.141930 8.403178 9.278351 5.631121 6.814874 38 H 11.035666 9.149033 10.906036 7.020034 8.938921 39 H 9.429271 7.385807 9.487545 5.010212 8.078591 40 H 7.113807 6.459270 7.565788 2.740118 5.624283 41 H 3.368892 5.262534 4.235286 3.170664 4.520359 42 H 3.389605 7.961207 4.837419 6.929718 6.060475 43 H 2.135752 7.984409 4.096578 6.552621 4.572643 44 H 2.806451 5.153990 2.676924 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555019 3.024797 46 H 4.246088 7.405782 6.245015 2.639538 3.062179 47 H 4.424393 8.587177 6.821990 3.871031 2.512282 48 H 3.062549 7.870446 5.725248 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959088 4.305484 0.000000 40 H 4.763446 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801702 10.082844 7.316277 5.416268 42 H 11.087528 12.242297 13.914811 11.558848 9.475856 43 H 9.723421 11.167098 13.133732 11.532093 9.223462 44 H 6.023886 7.103664 9.055064 8.290369 6.096574 45 H 4.826067 5.525849 7.338629 6.660669 4.587148 46 H 5.803146 6.868304 8.444935 6.372309 4.036965 47 H 5.371108 6.958241 8.858595 7.544069 5.157588 48 H 6.700434 8.105745 9.917380 8.081586 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393231 6.056355 4.762131 4.403986 47 H 4.891518 6.870276 5.982082 4.903900 4.822649 48 H 3.550612 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599791076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000024 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000558 0.000000290 2 9 0.000000311 0.000001060 0.000000645 3 9 -0.000000309 0.000000477 -0.000000050 4 8 -0.000000095 -0.000000048 -0.000000076 5 7 0.000000544 -0.000000218 0.000000498 6 7 0.000000604 -0.000000459 0.000000201 7 7 0.000001087 -0.000000423 0.000000583 8 7 -0.000000145 -0.000000045 -0.000000203 9 7 -0.000000521 -0.000001993 -0.000001184 10 6 0.000000834 -0.000000651 0.000000309 11 6 0.000000785 -0.000000147 0.000000566 12 6 0.000000471 0.000000221 0.000000379 13 6 0.000000041 0.000000359 0.000000164 14 6 -0.000000182 0.000000554 0.000000080 15 6 -0.000000532 0.000000836 -0.000000088 16 6 -0.000000072 0.000000450 0.000000162 17 6 -0.000000137 0.000000156 0.000000034 18 6 -0.000000162 -0.000000009 -0.000000229 19 6 -0.000000177 -0.000001840 -0.000000754 20 6 -0.000000195 -0.000000567 -0.000000367 21 6 -0.000000114 -0.000000712 -0.000000341 22 6 -0.000000289 -0.000001085 -0.000000510 23 6 -0.000000377 -0.000001293 -0.000000789 24 6 -0.000000403 -0.000001098 -0.000000854 25 6 -0.000000443 -0.000000700 -0.000000621 26 6 0.000000000 0.000000553 0.000000244 27 6 -0.000000144 0.000000410 0.000000071 28 6 -0.000000198 0.000000666 0.000000102 29 6 -0.000000017 0.000000969 0.000000369 30 6 0.000000146 0.000001119 0.000000543 31 6 0.000000154 0.000000921 0.000000449 32 1 0.000000870 -0.000001025 0.000000243 33 1 0.000000804 0.000000261 0.000000650 34 1 -0.000000116 -0.000000135 -0.000000153 35 1 -0.000000028 0.000000873 0.000000327 36 1 -0.000000037 0.000000119 0.000000001 37 1 0.000000050 -0.000000608 -0.000000189 38 1 -0.000000071 -0.000001284 -0.000000517 39 1 -0.000000542 -0.000001279 -0.000000922 40 1 -0.000000454 -0.000000571 -0.000000565 41 1 -0.000000251 0.000000140 -0.000000120 42 1 -0.000000050 0.000001136 0.000000413 43 1 0.000000248 0.000001399 0.000000719 44 1 0.000000571 0.000000444 0.000000604 45 1 0.000000461 0.000000015 0.000000329 46 1 -0.000000671 0.000000536 -0.000000285 47 1 -0.000000671 0.000000982 -0.000000113 48 1 -0.000000564 0.000000976 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 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 0.000000209 RMS 0.000000044 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= 4.14D-11 DEPred=-7.08D-12 R=-5.84D+00 Trust test=-5.84D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00300 0.00323 0.00416 0.00661 Eigenvalues --- 0.00803 0.00953 0.01120 0.01377 0.01634 Eigenvalues --- 0.01806 0.01918 0.02045 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02186 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02420 Eigenvalues --- 0.02496 0.02511 0.03248 0.04640 0.04679 Eigenvalues --- 0.04904 0.05131 0.05459 0.05555 0.05594 Eigenvalues --- 0.05789 0.05941 0.06734 0.06874 0.07270 Eigenvalues --- 0.07450 0.08562 0.08604 0.09803 0.12742 Eigenvalues --- 0.15060 0.15585 0.15772 0.15835 0.15960 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16019 0.16076 0.16165 0.16861 0.18223 Eigenvalues --- 0.18975 0.19416 0.20751 0.22006 0.22078 Eigenvalues --- 0.22376 0.22924 0.23279 0.23402 0.23984 Eigenvalues --- 0.24434 0.24692 0.24875 0.24919 0.25015 Eigenvalues --- 0.25134 0.25339 0.25809 0.26025 0.27523 Eigenvalues --- 0.27771 0.29512 0.29810 0.30717 0.31433 Eigenvalues --- 0.32838 0.33653 0.34451 0.34509 0.34545 Eigenvalues --- 0.34654 0.34712 0.34818 0.35336 0.35413 Eigenvalues --- 0.35419 0.35473 0.35494 0.35495 0.35651 Eigenvalues --- 0.35766 0.35938 0.35985 0.36588 0.36871 Eigenvalues --- 0.40263 0.40372 0.41048 0.41939 0.42447 Eigenvalues --- 0.43012 0.44529 0.45515 0.45932 0.46725 Eigenvalues --- 0.46878 0.46960 0.47587 0.47789 0.48106 Eigenvalues --- 0.48542 0.49013 0.49274 0.51225 0.52085 Eigenvalues --- 0.52593 0.53979 0.54472 0.56552 0.59610 Eigenvalues --- 0.63004 0.68206 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.00367707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76458259D-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 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 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0.00000 0.00000 0.00000 0.00081 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 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.667574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976607 6.695390 2 9 0 -1.994763 10.815136 2.800209 3 9 0 2.386987 9.360135 -0.036061 4 8 0 1.081035 8.426399 4.479611 5 7 0 1.111828 11.204078 5.090517 6 7 0 2.122453 10.931598 5.940785 7 7 0 2.691270 12.623063 4.552810 8 7 0 -0.489715 7.380878 6.490458 9 7 0 3.765525 4.212394 11.970404 10 6 0 3.042681 11.807295 5.578973 11 6 0 1.467974 12.209509 4.271970 12 6 0 -0.110351 10.433936 5.116186 13 6 0 -0.055258 9.193687 4.184245 14 6 0 -1.352898 8.342847 4.379040 15 6 0 -1.366131 7.118940 3.456157 16 6 0 -1.476022 7.894201 5.808478 17 6 0 -2.183966 7.277350 8.050515 18 6 0 -0.864691 7.031799 7.769189 19 6 0 2.980427 4.692461 11.260116 20 6 0 0.122879 6.437199 8.679386 21 6 0 -0.115402 6.360267 10.059253 22 6 0 0.815448 5.786627 10.908690 23 6 0 2.015181 5.282159 10.387290 24 6 0 2.268718 5.360231 9.011606 25 6 0 1.328084 5.933233 8.170889 26 6 0 0.068975 9.646648 2.734863 27 6 0 1.185372 9.289431 1.978296 28 6 0 1.299914 9.719911 0.665791 29 6 0 0.336109 10.505722 0.054411 30 6 0 -0.782378 10.869068 0.796876 31 6 0 -0.895020 10.438604 2.108454 32 1 0 4.000061 11.862246 6.079883 33 1 0 0.813348 12.605999 3.508312 34 1 0 0.898008 7.979861 5.329455 35 1 0 -2.211515 8.977306 4.142472 36 1 0 -2.733963 7.069992 8.957306 37 1 0 -1.029308 6.766910 10.479603 38 1 0 0.623712 5.734079 11.974932 39 1 0 3.197123 4.969636 8.608870 40 1 0 1.518956 5.987378 7.104963 41 1 0 1.958298 8.675421 2.423413 42 1 0 0.459676 10.823433 -0.974746 43 1 0 -1.569168 11.481950 0.371103 44 1 0 -0.941526 11.084432 4.839187 45 1 0 -0.251352 10.109638 6.148701 46 1 0 -0.485235 6.498889 3.638145 47 1 0 -2.260586 6.517146 3.635752 48 1 0 -1.365665 7.427282 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441374 3.879135 5.595351 2.844232 0.000000 6 N 5.931137 5.179599 6.185641 3.081493 1.348542 7 N 7.626783 5.319691 5.638885 4.495576 2.190270 8 N 2.553703 5.260916 7.401913 2.757513 4.375115 9 N 9.342813 12.683438 13.136012 9.004238 10.161624 10 C 7.211565 5.837958 6.160124 4.060432 2.081023 11 C 6.590688 4.012593 5.246202 3.808511 1.344526 12 C 4.083926 3.009995 5.825410 2.419676 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712543 3.806220 5.595036 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262361 17 C 1.713050 6.333833 9.519680 4.973118 5.919716 18 C 2.540641 6.346768 8.770204 4.068425 5.337585 19 C 8.183176 11.567614 12.236951 7.970272 9.162793 20 C 3.979681 7.629906 9.467247 4.744796 6.048234 21 C 4.695255 8.721902 10.824810 6.069000 7.046767 22 C 6.069253 9.946389 11.620124 6.954998 7.955360 23 C 6.759237 10.210646 11.198856 6.757185 7.996310 24 C 6.292594 9.301329 9.893104 5.599192 7.131892 25 C 4.977816 7.982387 8.956504 4.461215 6.108786 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418398 3.621681 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835367 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704849 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998876 6.913076 6.802010 4.783997 3.123128 33 H 6.772060 3.405009 5.057129 4.299318 2.134911 34 H 4.096911 4.775353 5.736808 0.977307 3.240121 35 H 2.843548 2.286104 6.225183 3.355301 4.111193 36 H 2.447725 7.244472 10.599506 6.036871 6.843452 37 H 4.419113 8.734606 11.356720 6.573231 7.301724 38 H 6.765920 10.809676 12.669703 7.977316 8.806493 39 H 7.118198 9.739923 9.729730 5.786002 7.456241 40 H 4.921998 7.361004 7.945011 3.610135 5.606934 41 H 6.555301 4.510771 2.588748 2.249345 3.771481 42 H 8.869065 4.502735 2.595554 5.990148 6.112087 43 H 7.364168 2.554668 4.507664 5.765397 5.434871 44 H 4.146860 2.310684 6.149816 3.359343 2.072135 45 H 3.494254 3.840522 6.765638 2.719266 2.043479 46 H 4.204415 4.648743 5.471397 2.622321 5.176756 47 H 3.462209 4.386515 6.569987 3.940023 5.954565 48 H 4.608828 3.468039 4.877586 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430680 0.000000 9 N 9.176257 11.265615 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952659 0.000000 11 C 2.201441 1.321496 5.663031 11.335717 2.085602 12 C 2.431676 3.599827 3.369526 10.035452 3.470145 13 C 3.293659 4.409067 2.965409 10.001797 4.286425 14 C 4.606381 5.891157 2.475592 10.044287 5.723929 15 C 5.734105 6.925353 3.169180 10.357332 6.776773 16 C 4.710872 6.426909 1.304377 8.888130 5.981945 17 C 6.029074 8.036075 2.305424 7.756025 7.344846 18 C 5.241614 7.365607 1.377539 6.858437 6.547516 19 C 8.243678 10.390669 6.482215 1.162477 9.104951 20 C 5.630085 7.867031 2.461139 5.389752 6.853885 21 C 6.547277 8.798916 3.730690 4.829850 7.727646 22 C 7.270425 9.521175 4.875024 3.508333 8.343555 23 C 7.190207 9.401443 5.085708 2.591207 8.170256 24 C 6.363291 8.532768 4.248312 3.508910 7.344837 25 C 5.530646 7.726745 2.867737 4.831017 6.645486 26 C 4.018184 4.363532 4.421577 11.335379 4.647611 27 C 4.390461 4.473137 5.177654 11.501118 4.770127 28 C 5.474515 5.047087 6.526913 12.814299 5.615494 29 C 6.166181 5.501410 7.202037 13.905314 6.288116 30 C 5.907771 5.408305 6.683562 13.778333 6.195143 31 C 4.902545 4.858828 5.358723 12.559634 5.424325 32 H 2.100207 2.150286 6.356833 9.657820 1.081900 33 H 3.230216 2.148920 6.155734 12.279045 3.145710 34 H 3.253573 5.037686 1.905908 8.155898 4.394444 35 H 5.082958 6.123497 3.320575 10.941020 6.138318 36 H 6.898999 8.925768 3.349424 7.712844 8.199073 37 H 6.919472 9.124916 4.072026 5.633690 8.124208 38 H 8.103787 10.335414 5.833620 3.490922 9.145691 39 H 6.619561 8.676546 4.888203 3.492335 7.480489 40 H 5.115157 7.205562 2.520757 5.645366 6.206595 41 H 4.182008 4.544828 4.920312 10.692508 4.576252 42 H 7.113445 6.226761 8.275373 14.906756 7.112744 43 H 6.704648 6.077840 7.445167 14.691806 6.963972 44 H 3.259577 3.955579 4.080091 10.965194 4.116275 45 H 2.520674 4.186071 2.760389 9.208964 3.749304 46 H 5.634812 6.959332 2.985568 9.629307 6.662747 47 H 6.634124 7.914802 3.468626 10.540034 7.738632 48 H 6.076929 6.932233 4.175813 11.318468 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206959 4.782697 4.811631 3.912248 4.669269 18 C 6.669373 4.379724 4.263891 3.667465 4.342958 19 C 10.374378 8.959091 8.918765 8.913598 9.256466 20 C 7.386079 5.359542 5.276007 4.929746 5.473943 21 C 8.379341 6.405366 6.522852 6.142218 6.763193 22 C 9.258794 7.483828 7.588435 7.339777 7.878744 23 C 9.256606 7.670934 7.620009 7.537296 7.927650 24 C 8.367673 6.824716 6.587842 6.593388 6.867911 25 C 7.390046 5.626422 5.332685 5.231828 5.558183 26 C 3.299720 2.514494 1.523586 2.534746 2.994845 27 C 3.723930 3.582617 2.532694 3.619725 3.661321 28 C 4.385301 4.722785 3.806957 4.766753 4.653922 29 C 4.687409 5.081933 4.350877 5.121834 5.093111 30 C 4.351682 4.392881 3.848360 4.420315 4.634221 31 C 3.660689 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211551 6.628214 7.627511 33 H 1.081163 2.855930 3.585420 4.860582 5.904292 34 H 4.396937 2.661720 1.921873 2.470147 3.062149 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125472 5.740528 5.870916 4.948537 5.668863 37 H 8.625138 6.561844 6.816858 6.309133 7.040325 38 H 10.098495 8.346850 8.551298 8.271048 8.857023 39 H 8.614779 7.279890 6.928051 7.069138 7.210635 40 H 6.836912 5.136317 4.614018 4.607216 4.787270 41 H 4.018378 3.823966 2.724617 3.859936 3.813269 42 H 5.519592 6.129934 5.434742 6.172662 6.057205 43 H 4.997032 5.073686 4.697672 5.095517 5.347395 44 H 2.719049 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068603 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749226 10.281073 6.755799 27 C 4.868263 7.229989 6.544776 10.512209 7.359941 28 C 6.122604 8.522774 7.897450 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897839 9.538791 30 C 5.869169 8.214631 7.958929 12.719614 9.088175 31 C 4.527883 6.852955 6.606902 11.479989 7.760445 32 H 6.768053 7.946500 7.060650 8.903948 7.156892 33 H 5.721278 7.616429 7.214055 11.287638 8.079037 34 H 2.423391 4.170882 3.155667 7.093392 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737564 2.728298 4.581540 2.162643 38 H 6.862956 5.066142 4.646256 2.673955 3.406734 39 H 6.183329 5.881617 4.632053 2.674489 3.407300 40 H 3.779781 4.033575 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746592 6.893157 42 H 7.638027 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776674 8.662090 13.614940 9.866109 44 H 3.376801 5.133240 5.001464 9.872554 6.121835 45 H 2.554160 3.920938 3.532033 8.118914 4.475626 46 H 2.763857 4.791732 4.182524 8.565538 5.078161 47 H 2.689342 4.480392 4.393028 9.430198 5.579027 48 H 3.434341 5.703696 5.399232 10.233816 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070195 9.021979 7.912631 6.702625 27 C 8.693323 9.599918 9.351898 8.128942 7.045044 28 C 10.076083 10.982824 10.710406 9.465623 8.406321 29 C 10.839073 11.845463 11.699285 10.509157 9.368505 30 C 10.323070 11.429482 11.446219 10.350762 9.120997 31 C 8.969717 10.100036 10.178276 9.135240 7.873606 32 H 7.940037 8.388820 8.111169 7.339534 6.831176 33 H 9.098712 10.063271 10.119455 9.214418 8.156616 34 H 5.101086 5.995412 5.840151 4.722239 3.528087 35 H 6.800800 8.069984 8.397429 7.540834 6.166302 36 H 2.928286 4.248911 5.272150 5.287064 4.290792 37 H 1.085024 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244163 9.036104 8.656836 7.381811 6.399238 42 H 11.916362 12.911702 12.736608 11.525903 10.407249 43 H 11.054651 12.213265 12.312959 11.263352 10.000949 44 H 7.088674 8.245760 8.555111 7.776967 6.541117 45 H 5.419288 6.517974 6.812295 6.091293 4.901655 46 H 6.433243 7.420237 7.299552 6.144500 4.914658 47 H 6.774053 7.930402 8.086448 7.124104 5.812656 48 H 7.825993 8.928263 8.927692 7.816104 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617070 5.600435 6.418162 7.181297 7.195019 33 H 3.148027 3.671372 4.079973 4.070424 3.593766 34 H 3.193333 3.609406 4.993903 5.875524 5.631650 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294821 8.306243 9.593928 10.024526 9.210553 37 H 8.335473 9.140030 10.509824 11.159198 10.518740 38 H 10.049617 10.624911 12.010029 12.843290 12.381202 39 H 8.134107 8.165310 9.447594 10.583592 10.567260 40 H 5.881367 6.107172 7.445987 8.457236 8.301747 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711446 6.135336 5.431460 46 H 3.321363 3.651459 4.732508 5.438057 5.221070 47 H 4.004027 4.723066 5.635204 5.956304 5.402180 48 H 2.662844 3.187456 3.923787 4.232178 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025813 4.972412 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850862 8.751706 8.539457 5.213481 5.205135 37 H 9.141964 8.403246 9.278429 5.631148 6.814888 38 H 11.035691 9.149086 10.906095 7.020053 8.938930 39 H 9.429244 7.385700 9.487471 5.010185 8.078582 40 H 7.113775 6.459160 7.565707 2.740072 5.624272 41 H 3.368893 5.262550 4.235253 3.170662 4.520358 42 H 3.389605 7.961235 4.837400 6.929717 6.060475 43 H 2.135752 7.984429 4.096578 6.552620 4.572644 44 H 2.806449 5.153990 2.676934 3.641786 2.557003 45 H 4.104402 4.599009 3.786430 2.555023 3.024792 46 H 4.246084 7.405780 6.244996 2.639540 3.062179 47 H 4.424391 8.587176 6.821982 3.871031 2.512282 48 H 3.062545 7.870452 5.725234 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801728 10.082864 7.316243 5.416227 42 H 11.087529 12.242327 13.914834 11.558817 9.475822 43 H 9.723426 11.167132 13.133758 11.532067 9.223432 44 H 6.023908 7.103731 9.055115 8.290335 6.096529 45 H 4.826083 5.525918 7.338680 6.660633 4.587097 46 H 5.803138 6.868290 8.444923 6.372322 4.036986 47 H 5.371095 6.958213 8.858572 7.544089 5.157618 48 H 6.700427 8.105738 9.917373 8.081593 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490519 6.393223 6.056350 4.762133 4.403987 47 H 4.891513 6.870271 5.982079 4.903904 4.822648 48 H 3.550609 5.129077 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599970622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000035 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2353 1316. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000045 0.000000608 0.000000170 2 9 0.000000329 0.000001060 0.000000623 3 9 -0.000000316 0.000000505 -0.000000060 4 8 -0.000000095 0.000000027 -0.000000272 5 7 0.000000690 0.000000002 0.000000247 6 7 0.000000748 -0.000000558 0.000000475 7 7 0.000000739 -0.000000428 0.000000398 8 7 -0.000000314 0.000000127 -0.000000095 9 7 -0.000000428 -0.000002047 -0.000001100 10 6 0.000000798 -0.000000832 0.000000337 11 6 0.000000821 0.000000060 0.000000630 12 6 0.000000453 0.000000011 0.000000358 13 6 0.000000078 0.000000419 0.000000144 14 6 -0.000000129 0.000000602 0.000000176 15 6 -0.000000542 0.000000739 -0.000000077 16 6 -0.000000085 0.000000328 -0.000000067 17 6 0.000000015 0.000000213 -0.000000051 18 6 -0.000000116 -0.000000315 0.000000035 19 6 -0.000000468 -0.000001682 -0.000001012 20 6 -0.000000213 -0.000000493 -0.000000339 21 6 -0.000000087 -0.000000734 -0.000000475 22 6 -0.000000009 -0.000001134 -0.000000583 23 6 -0.000000396 -0.000001280 -0.000000743 24 6 -0.000000510 -0.000001140 -0.000000740 25 6 -0.000000361 -0.000000757 -0.000000471 26 6 0.000000048 0.000000551 0.000000226 27 6 -0.000000118 0.000000428 0.000000023 28 6 -0.000000187 0.000000599 0.000000205 29 6 -0.000000006 0.000001002 0.000000331 30 6 0.000000140 0.000001128 0.000000512 31 6 0.000000100 0.000000934 0.000000496 32 1 0.000000906 -0.000001015 0.000000258 33 1 0.000000855 0.000000218 0.000000757 34 1 -0.000000229 -0.000000136 0.000000004 35 1 0.000000004 0.000000898 0.000000332 36 1 0.000000005 0.000000126 0.000000068 37 1 0.000000045 -0.000000541 -0.000000178 38 1 -0.000000049 -0.000001242 -0.000000541 39 1 -0.000000608 -0.000001301 -0.000000899 40 1 -0.000000493 -0.000000629 -0.000000586 41 1 -0.000000264 0.000000165 -0.000000137 42 1 -0.000000044 0.000001139 0.000000408 43 1 0.000000239 0.000001403 0.000000723 44 1 0.000000590 0.000000429 0.000000549 45 1 0.000000458 0.000000049 0.000000391 46 1 -0.000000692 0.000000546 -0.000000299 47 1 -0.000000689 0.000000963 -0.000000126 48 1 -0.000000570 0.000000988 -0.000000023 ------------------------------------------------------------------- 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 0.000000204 RMS 0.000000053 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= -3.46D-11 DEPred=-1.67D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00179 0.00294 0.00323 0.00412 0.00646 Eigenvalues --- 0.00807 0.00958 0.01131 0.01374 0.01635 Eigenvalues --- 0.01806 0.01920 0.02047 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02192 Eigenvalues --- 0.02199 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02423 Eigenvalues --- 0.02496 0.02511 0.03251 0.04647 0.04678 Eigenvalues --- 0.04945 0.05139 0.05458 0.05553 0.05595 Eigenvalues --- 0.05812 0.05958 0.06735 0.06875 0.07281 Eigenvalues --- 0.07447 0.08574 0.08604 0.09817 0.12734 Eigenvalues --- 0.15004 0.15586 0.15778 0.15855 0.15961 Eigenvalues --- 0.15995 0.16000 0.16000 0.16005 0.16012 Eigenvalues --- 0.16019 0.16077 0.16163 0.16842 0.18308 Eigenvalues --- 0.19000 0.19420 0.20747 0.22019 0.22171 Eigenvalues --- 0.22411 0.22924 0.23276 0.23409 0.23979 Eigenvalues --- 0.24436 0.24687 0.24870 0.24921 0.25013 Eigenvalues --- 0.25134 0.25338 0.25808 0.26057 0.27460 Eigenvalues --- 0.27764 0.29512 0.29799 0.30691 0.31429 Eigenvalues --- 0.32835 0.33640 0.34455 0.34508 0.34548 Eigenvalues --- 0.34673 0.34710 0.34818 0.35337 0.35415 Eigenvalues --- 0.35419 0.35473 0.35494 0.35495 0.35651 Eigenvalues --- 0.35770 0.35935 0.35983 0.36590 0.36877 Eigenvalues --- 0.40276 0.40371 0.41038 0.41941 0.42449 Eigenvalues --- 0.43010 0.44532 0.45512 0.46030 0.46734 Eigenvalues --- 0.46871 0.46959 0.47583 0.47786 0.48106 Eigenvalues --- 0.48528 0.48988 0.49312 0.51246 0.52067 Eigenvalues --- 0.52628 0.53982 0.54476 0.56536 0.59611 Eigenvalues --- 0.62966 0.68228 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.21059529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79239951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.991713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976605 6.695386 2 9 0 -1.994763 10.815129 2.800210 3 9 0 2.387001 9.360158 -0.036054 4 8 0 1.081039 8.426394 4.479609 5 7 0 1.111818 11.204079 5.090519 6 7 0 2.122456 10.931595 5.940771 7 7 0 2.691237 12.623091 4.552820 8 7 0 -0.489713 7.380866 6.490452 9 7 0 3.765517 4.212385 11.970408 10 6 0 3.042670 11.807309 5.578963 11 6 0 1.467943 12.209528 4.271986 12 6 0 -0.110354 10.433925 5.116190 13 6 0 -0.055255 9.193680 4.184244 14 6 0 -1.352894 8.342836 4.379034 15 6 0 -1.366121 7.118931 3.456149 16 6 0 -1.476020 7.894190 5.808472 17 6 0 -2.183962 7.277353 8.050513 18 6 0 -0.864688 7.031796 7.769185 19 6 0 2.980420 4.692454 11.260119 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115376 6.360321 10.059258 22 6 0 0.815471 5.786681 10.908698 23 6 0 2.015177 5.282154 10.387291 24 6 0 2.268690 5.360169 9.011599 25 6 0 1.328059 5.933174 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299924 9.719925 0.665796 29 6 0 0.336117 10.505735 0.054417 30 6 0 -0.782372 10.869073 0.796880 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000056 11.862262 6.079864 33 1 0 0.813303 12.606025 3.508344 34 1 0 0.898011 7.979854 5.329452 35 1 0 -2.211511 8.977293 4.142464 36 1 0 -2.733957 7.069998 8.957306 37 1 0 -1.029260 6.767013 10.479612 38 1 0 0.623756 5.734177 11.974945 39 1 0 3.197074 4.969529 8.608859 40 1 0 1.518912 5.987276 7.104949 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459686 10.823451 -0.974739 43 1 0 -1.569164 11.481953 0.371108 44 1 0 -0.941534 11.084416 4.839195 45 1 0 -0.251349 10.109623 6.148704 46 1 0 -0.485225 6.498880 3.638140 47 1 0 -2.260575 6.517135 3.635740 48 1 0 -1.365652 7.427274 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916297 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441363 3.879129 5.595346 2.844238 0.000000 6 N 5.931137 5.179593 6.185616 3.081489 1.348542 7 N 7.626770 5.319677 5.638888 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375119 9 N 9.342812 12.683437 13.136019 9.004240 10.161631 10 C 7.211561 5.837947 6.160104 4.060439 2.081023 11 C 6.590670 4.012581 5.246217 3.808531 1.344526 12 C 4.083913 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595043 2.957283 5.049731 16 C 1.734629 4.225000 7.157547 2.930472 4.262362 17 C 1.713050 6.333825 9.519682 4.973116 5.919704 18 C 2.540641 6.346763 8.770206 4.068424 5.337581 19 C 8.183174 11.567612 12.236958 7.970274 9.162799 20 C 3.979680 7.629902 9.467250 4.744796 6.048233 21 C 4.695256 8.721880 10.824797 6.068982 7.046726 22 C 6.069253 9.946370 11.620114 6.954983 7.955327 23 C 6.759235 10.210643 11.198861 6.757186 7.996314 24 C 6.292591 9.301342 9.893126 5.599212 7.131935 25 C 4.977814 7.982402 8.956526 4.461239 6.108832 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998877 6.913065 6.801980 4.784001 3.123128 33 H 6.772035 3.404996 5.057167 4.299344 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111191 36 H 2.447726 7.244463 10.599508 6.036868 6.843438 37 H 4.419115 8.734567 11.356693 6.573198 7.301649 38 H 6.765922 10.809648 12.669684 7.977293 8.806438 39 H 7.118195 9.739950 9.729768 5.786037 7.456314 40 H 4.921994 7.361036 7.945052 3.610185 5.607021 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434862 44 H 4.146838 2.310685 6.149818 3.359343 2.072134 45 H 3.494243 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648745 5.471407 2.622320 5.176760 47 H 3.462221 4.386516 6.569994 3.940022 5.954567 48 H 4.608835 3.468043 4.877592 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430691 0.000000 9 N 9.176271 11.265641 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952685 0.000000 11 C 2.201441 1.321495 5.663037 11.335733 2.085602 12 C 2.431677 3.599826 3.369522 10.035449 3.470145 13 C 3.293655 4.409073 2.965409 10.001797 4.286425 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925361 3.169179 10.357331 6.776775 16 C 4.710877 6.426913 1.304377 8.888129 5.981951 17 C 6.029074 8.036065 2.305424 7.756023 7.344845 18 C 5.241619 7.365609 1.377539 6.858436 6.547523 19 C 8.243691 10.390692 6.482215 1.162477 9.104974 20 C 5.630091 7.867038 2.461140 5.389751 6.853896 21 C 6.547241 8.798876 3.730685 4.829850 7.727611 22 C 7.270395 9.521144 4.875021 3.508333 8.343527 23 C 7.190218 9.401461 5.085707 2.591207 8.170276 24 C 6.363345 8.532836 4.248316 3.508909 7.344906 25 C 5.530703 7.726812 2.867743 4.831016 6.645554 26 C 4.018171 4.363532 4.421577 11.335380 4.647601 27 C 4.390441 4.473142 5.177656 11.501122 4.770113 28 C 5.474493 5.047086 6.526915 12.814304 5.615474 29 C 6.166160 5.501401 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778335 6.195124 31 C 4.902532 4.858819 5.358723 12.559635 5.424312 32 H 2.100207 2.150286 6.356848 9.657853 1.081900 33 H 3.230217 2.148920 6.155738 12.279058 3.145710 34 H 3.253575 5.037705 1.905909 8.155899 4.394455 35 H 5.082959 6.123494 3.320575 10.941019 6.138317 36 H 6.898997 8.925754 3.349423 7.712839 8.199069 37 H 6.919402 9.124835 4.072016 5.633691 8.124134 38 H 8.103734 10.335355 5.833615 3.490922 9.145636 39 H 6.619647 8.676655 4.888210 3.492334 7.480598 40 H 5.115259 7.205675 2.520769 5.645366 6.206711 41 H 4.181988 4.544841 4.920315 10.692513 4.576243 42 H 7.113422 6.226751 8.275375 14.906761 7.112721 43 H 6.704633 6.077823 7.445167 14.691807 6.963952 44 H 3.259580 3.955574 4.080083 10.965187 4.116275 45 H 2.520680 4.186070 2.760385 9.208956 3.749308 46 H 5.634809 6.959347 2.985566 9.629307 6.662751 47 H 6.634124 7.914808 3.468626 10.540035 7.738635 48 H 6.076923 6.932239 4.175812 11.318467 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669370 4.379713 4.263887 3.667465 4.342961 19 C 10.374391 8.959087 8.918765 8.913598 9.256465 20 C 7.386080 5.359533 5.276005 4.929745 5.473945 21 C 8.379298 6.405325 6.522831 6.142212 6.763202 22 C 9.258760 7.483794 7.588418 7.339772 7.878751 23 C 9.256616 7.670928 7.620008 7.537296 7.927651 24 C 8.367727 6.824739 6.587859 6.593393 6.867905 25 C 7.390100 5.626449 5.332704 5.231834 5.558176 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921872 2.470147 3.062148 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948538 5.668871 37 H 8.625057 6.561778 6.816822 6.309121 7.040337 38 H 10.098436 8.346800 8.551272 8.271041 8.857033 39 H 8.614868 7.279935 6.928082 7.069147 7.210624 40 H 6.837010 5.136376 4.614060 4.607228 4.787254 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095518 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068619 4.220159 2.782994 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573672 8.983919 8.545633 12.897842 9.538791 30 C 5.869168 8.214627 7.958927 12.719615 9.088174 31 C 4.527882 6.852949 6.606898 11.479989 7.760442 32 H 6.768062 7.946504 7.060662 8.903979 7.156908 33 H 5.721275 7.616406 7.214046 11.287649 8.079034 34 H 2.423391 4.170880 3.155665 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866106 44 H 3.376791 5.133217 5.001448 9.872546 6.121820 45 H 2.554158 3.920921 3.532020 8.118905 4.475613 46 H 2.763857 4.791739 4.182527 8.565538 5.078164 47 H 2.689344 4.480404 4.393034 9.430199 5.579032 48 H 3.434342 5.703702 5.399234 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070179 9.021980 7.912649 6.702644 27 C 8.693308 9.599905 9.351901 8.128963 7.045066 28 C 10.076068 10.982811 10.710410 9.465644 8.406342 29 C 10.839056 11.845449 11.699287 10.509177 9.368524 30 C 10.323051 11.429465 11.446219 10.350779 9.121015 31 C 8.969697 10.100019 10.178275 9.135256 7.873623 32 H 7.940007 8.388796 8.111196 7.339613 6.831252 33 H 9.098667 10.063235 10.119462 9.214467 8.156664 34 H 5.101069 5.995398 5.840152 4.722257 3.528110 35 H 6.800792 8.069978 8.397428 7.540840 6.166308 36 H 2.928294 4.248914 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036093 8.656840 7.381834 6.399262 42 H 11.916346 12.911688 12.736610 11.525922 10.407269 43 H 11.054631 12.213248 12.312958 11.263368 10.000966 44 H 7.088629 8.245722 8.555101 7.776985 6.541137 45 H 5.419242 6.517935 6.812285 6.091312 4.901679 46 H 6.433253 7.420246 7.299553 6.144492 4.914648 47 H 6.774072 7.930418 8.086450 7.124091 5.812642 48 H 7.825999 8.928267 8.927692 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600415 6.418135 7.181269 7.194996 33 H 3.148048 3.671406 4.080007 4.070447 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335439 9.139999 10.509794 11.159166 10.518705 38 H 10.049592 10.624888 12.010007 12.843266 12.381175 39 H 8.134140 8.165346 9.447630 10.583626 10.567291 40 H 5.881407 6.107215 7.446028 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972431 0.000000 35 H 2.829447 7.117592 4.766477 3.474616 0.000000 36 H 7.850856 8.751708 8.539429 5.213479 5.205135 37 H 9.141927 8.403176 9.278344 5.631119 6.814873 38 H 11.035664 9.149033 10.906033 7.020033 8.938920 39 H 9.429274 7.385822 9.487555 5.010215 8.078592 40 H 7.113810 6.459283 7.565798 2.740123 5.624284 41 H 3.368892 5.262533 4.235291 3.170664 4.520359 42 H 3.389605 7.961203 4.837421 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405783 6.245018 2.639538 3.062179 47 H 4.424393 8.587178 6.821990 3.871031 2.512281 48 H 3.062549 7.870446 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801700 10.082844 7.316281 5.416273 42 H 11.087528 12.242295 13.914810 11.558852 9.475859 43 H 9.723420 11.167095 13.133730 11.532097 9.223465 44 H 6.023883 7.103659 9.055060 8.290373 6.096579 45 H 4.826066 5.525844 7.338626 6.660673 4.587154 46 H 5.803146 6.868304 8.444936 6.372307 4.036963 47 H 5.371109 6.958243 8.858596 7.544066 5.157585 48 H 6.700435 8.105745 9.917380 8.081585 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870277 5.982082 4.903899 4.822650 48 H 3.550612 5.129084 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598848904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000054 0.000000550 0.000000326 2 9 0.000000333 0.000001050 0.000000632 3 9 -0.000000284 0.000000466 -0.000000069 4 8 -0.000000097 -0.000000057 -0.000000068 5 7 0.000000621 -0.000000283 0.000000624 6 7 0.000000443 -0.000000356 0.000000039 7 7 0.000001268 -0.000000311 0.000000551 8 7 -0.000000159 -0.000000052 -0.000000246 9 7 -0.000000449 -0.000002038 -0.000001119 10 6 0.000000820 -0.000000738 0.000000381 11 6 0.000000604 -0.000000329 0.000000624 12 6 0.000000566 0.000000301 0.000000371 13 6 0.000000027 0.000000425 0.000000140 14 6 -0.000000197 0.000000514 0.000000049 15 6 -0.000000531 0.000000864 -0.000000079 16 6 0.000000008 0.000000409 0.000000285 17 6 -0.000000194 0.000000163 0.000000038 18 6 -0.000000148 0.000000069 -0.000000380 19 6 -0.000000578 -0.000001589 -0.000001116 20 6 -0.000000199 -0.000000569 -0.000000398 21 6 -0.000000101 -0.000000738 -0.000000187 22 6 -0.000000046 -0.000001208 -0.000000595 23 6 -0.000000221 -0.000001387 -0.000000649 24 6 -0.000000427 -0.000001113 -0.000000561 25 6 -0.000000337 -0.000000745 -0.000000654 26 6 -0.000000009 0.000000550 0.000000236 27 6 -0.000000167 0.000000406 0.000000106 28 6 -0.000000213 0.000000674 0.000000107 29 6 -0.000000015 0.000000973 0.000000357 30 6 0.000000129 0.000001115 0.000000584 31 6 0.000000162 0.000000913 0.000000451 32 1 0.000000899 -0.000001008 0.000000245 33 1 0.000000798 0.000000298 0.000000610 34 1 -0.000000094 -0.000000159 -0.000000136 35 1 -0.000000034 0.000000873 0.000000324 36 1 -0.000000058 0.000000111 0.000000012 37 1 0.000000015 -0.000000610 -0.000000198 38 1 -0.000000108 -0.000001273 -0.000000576 39 1 -0.000000591 -0.000001236 -0.000000944 40 1 -0.000000460 -0.000000547 -0.000000581 41 1 -0.000000253 0.000000139 -0.000000122 42 1 -0.000000050 0.000001137 0.000000407 43 1 0.000000251 0.000001399 0.000000714 44 1 0.000000571 0.000000436 0.000000618 45 1 0.000000463 0.000000019 0.000000292 46 1 -0.000000669 0.000000539 -0.000000283 47 1 -0.000000672 0.000000979 -0.000000113 48 1 -0.000000563 0.000000975 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000309 RMS 0.000000072 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= 1.05D-11 DEPred=-1.99D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00304 0.00323 0.00417 0.00671 Eigenvalues --- 0.00802 0.00950 0.01113 0.01384 0.01635 Eigenvalues --- 0.01806 0.01919 0.02044 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02419 Eigenvalues --- 0.02497 0.02510 0.03247 0.04639 0.04680 Eigenvalues --- 0.04883 0.05129 0.05461 0.05555 0.05593 Eigenvalues --- 0.05786 0.05939 0.06738 0.06871 0.07277 Eigenvalues --- 0.07452 0.08562 0.08606 0.09796 0.12747 Eigenvalues --- 0.15082 0.15592 0.15772 0.15819 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16077 0.16165 0.16872 0.18172 Eigenvalues --- 0.18977 0.19406 0.20763 0.21972 0.22046 Eigenvalues --- 0.22361 0.22926 0.23277 0.23406 0.23984 Eigenvalues --- 0.24426 0.24688 0.24868 0.24920 0.25013 Eigenvalues --- 0.25134 0.25344 0.25810 0.26023 0.27520 Eigenvalues --- 0.27778 0.29519 0.29818 0.30729 0.31435 Eigenvalues --- 0.32842 0.33645 0.34448 0.34508 0.34542 Eigenvalues --- 0.34638 0.34708 0.34818 0.35337 0.35413 Eigenvalues --- 0.35419 0.35473 0.35494 0.35496 0.35654 Eigenvalues --- 0.35768 0.35947 0.35986 0.36583 0.36873 Eigenvalues --- 0.40261 0.40371 0.40977 0.41937 0.42452 Eigenvalues --- 0.43014 0.44510 0.45513 0.45990 0.46735 Eigenvalues --- 0.46880 0.46963 0.47587 0.47788 0.48106 Eigenvalues --- 0.48542 0.49031 0.49288 0.51133 0.52055 Eigenvalues --- 0.52564 0.53977 0.54447 0.56553 0.59617 Eigenvalues --- 0.63066 0.68207 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.02309935D-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= 1.76683856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000286 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.106721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976606 6.695392 2 9 0 -1.994763 10.815141 2.800209 3 9 0 2.386980 9.360125 -0.036065 4 8 0 1.081034 8.426402 4.479611 5 7 0 1.111832 11.204077 5.090516 6 7 0 2.122452 10.931599 5.940791 7 7 0 2.691283 12.623052 4.552808 8 7 0 -0.489715 7.380882 6.490460 9 7 0 3.765527 4.212398 11.970404 10 6 0 3.042686 11.807290 5.578978 11 6 0 1.467988 12.209501 4.271963 12 6 0 -0.110350 10.433940 5.116184 13 6 0 -0.055259 9.193690 4.184245 14 6 0 -1.352900 8.342852 4.379042 15 6 0 -1.366136 7.118945 3.456159 16 6 0 -1.476023 7.894205 5.808481 17 6 0 -2.183967 7.277347 8.050515 18 6 0 -0.864691 7.031800 7.769190 19 6 0 2.980429 4.692465 11.260116 20 6 0 0.122879 6.437200 8.679387 21 6 0 -0.115412 6.360244 10.059250 22 6 0 0.815438 5.786605 10.908687 23 6 0 2.015182 5.282161 10.387290 24 6 0 2.268730 5.360256 9.011610 25 6 0 1.328095 5.933257 8.170893 26 6 0 0.068973 9.646648 2.734862 27 6 0 1.185368 9.289427 1.978294 28 6 0 1.299908 9.719905 0.665788 29 6 0 0.336104 10.505716 0.054409 30 6 0 -0.782380 10.869067 0.796874 31 6 0 -0.895021 10.438605 2.108454 32 1 0 4.000063 11.862241 6.079894 33 1 0 0.813368 12.605988 3.508299 34 1 0 0.898007 7.979864 5.329455 35 1 0 -2.211516 8.977311 4.142475 36 1 0 -2.733965 7.069987 8.957305 37 1 0 -1.029328 6.766868 10.479600 38 1 0 0.623693 5.734038 11.974927 39 1 0 3.197144 4.969680 8.608876 40 1 0 1.518976 5.987420 7.104969 41 1 0 1.958293 8.675416 2.423411 42 1 0 0.459670 10.823425 -0.974750 43 1 0 -1.569169 11.481949 0.371101 44 1 0 -0.941522 11.084439 4.839184 45 1 0 -0.251352 10.109644 6.148699 46 1 0 -0.485240 6.498892 3.638146 47 1 0 -2.260591 6.517152 3.635756 48 1 0 -1.365671 7.427286 2.407818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916310 0.000000 3 F 8.710044 5.418596 0.000000 4 O 4.634466 4.241107 4.792563 0.000000 5 N 5.441379 3.879137 5.595354 2.844228 0.000000 6 N 5.931138 5.179601 6.185653 3.081494 1.348542 7 N 7.626789 5.319697 5.638888 4.495568 2.190270 8 N 2.553703 5.260917 7.401912 2.757513 4.375113 9 N 9.342813 12.683439 13.136011 9.004238 10.161621 10 C 7.211567 5.837962 6.160137 4.060430 2.081023 11 C 6.590696 4.012597 5.246198 3.808502 1.344526 12 C 4.083933 3.009994 5.825411 2.419676 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495012 14 C 2.845494 3.002818 5.874922 2.437443 3.842878 15 C 3.712539 3.806220 5.595033 2.957286 5.049728 16 C 1.734629 4.225004 7.157543 2.930472 4.262361 17 C 1.713050 6.333837 9.519679 4.973119 5.919721 18 C 2.540641 6.346770 8.770203 4.068425 5.337587 19 C 8.183175 11.567615 12.236950 7.970272 9.162790 20 C 3.979681 7.629908 9.467246 4.744797 6.048235 21 C 4.695255 8.721911 10.824816 6.069008 7.046784 22 C 6.069253 9.946397 11.620129 6.955005 7.955374 23 C 6.759237 10.210647 11.198855 6.757185 7.996309 24 C 6.292595 9.301324 9.893096 5.599186 7.131874 25 C 4.977818 7.982381 8.956496 4.461207 6.108767 26 C 5.260868 2.372478 3.623988 2.357417 3.010356 27 C 6.418398 3.621681 2.346596 2.648072 3.654752 28 C 7.588169 4.075556 1.343042 4.033151 4.670798 29 C 7.835367 3.614983 2.350884 4.945795 5.143135 30 C 6.922460 2.342249 3.607705 4.795986 4.704852 31 C 5.602155 1.352677 4.066154 3.684582 3.675065 32 H 7.998876 6.913081 6.802028 4.783997 3.123128 33 H 6.772072 3.405014 5.057114 4.299306 2.134911 34 H 4.096912 4.775353 5.736807 0.977307 3.240118 35 H 2.843548 2.286105 6.225183 3.355301 4.111193 36 H 2.447724 7.244476 10.599505 6.036872 6.843458 37 H 4.419112 8.734622 11.356731 6.573244 7.301754 38 H 6.765920 10.809688 12.669712 7.977326 8.806516 39 H 7.118200 9.739913 9.729716 5.785989 7.456211 40 H 4.922000 7.360992 7.944995 3.610115 5.606898 41 H 6.555300 4.510771 2.588748 2.249345 3.771482 42 H 8.869066 4.502735 2.595554 5.990148 6.112091 43 H 7.364170 2.554668 4.507664 5.765397 5.434874 44 H 4.146871 2.310683 6.149816 3.359343 2.072135 45 H 3.494259 3.840519 6.765639 2.719267 2.043479 46 H 4.204411 4.648742 5.471392 2.622322 5.176755 47 H 3.462203 4.386515 6.569983 3.940024 5.954564 48 H 4.608825 3.468038 4.877583 3.358114 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260769 0.000000 8 N 4.442200 6.430676 0.000000 9 N 9.176252 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952649 0.000000 11 C 2.201441 1.321496 5.663028 11.335711 2.085602 12 C 2.431675 3.599827 3.369527 10.035454 3.470145 13 C 3.293661 4.409065 2.965409 10.001797 4.286426 14 C 4.606380 5.891157 2.475593 10.044288 5.723928 15 C 5.734106 6.925351 3.169181 10.357333 6.776773 16 C 4.710869 6.426908 1.304377 8.888129 5.981943 17 C 6.029074 8.036080 2.305424 7.756025 7.344847 18 C 5.241612 7.365607 1.377539 6.858437 6.547513 19 C 8.243673 10.390659 6.482214 1.162477 9.104941 20 C 5.630082 7.867028 2.461140 5.389752 6.853881 21 C 6.547292 8.798932 3.730693 4.829849 7.727660 22 C 7.270436 9.521187 4.875026 3.508332 8.343565 23 C 7.190203 9.401435 5.085708 2.591206 8.170247 24 C 6.363268 8.532741 4.248310 3.508909 7.344809 25 C 5.530622 7.726718 2.867735 4.831016 6.645458 26 C 4.018190 4.363533 4.421577 11.335379 4.647616 27 C 4.390471 4.473137 5.177653 11.501117 4.770135 28 C 5.474526 5.047090 6.526912 12.814299 5.615505 29 C 6.166191 5.501416 7.202036 13.905313 6.288128 30 C 5.907778 5.408313 6.683562 13.778333 6.195153 31 C 4.902550 4.858833 5.358724 12.559635 5.424332 32 H 2.100207 2.150286 6.356827 9.657806 1.081900 33 H 3.230216 2.148920 6.155732 12.279040 3.145710 34 H 3.253572 5.037679 1.905908 8.155898 4.394440 35 H 5.082957 6.123499 3.320575 10.941019 6.138319 36 H 6.899000 8.925774 3.349424 7.712845 8.199075 37 H 6.919500 9.124949 4.072030 5.633689 8.124238 38 H 8.103809 10.335438 5.833622 3.490921 9.145713 39 H 6.619525 8.676502 4.888201 3.492335 7.480444 40 H 5.115115 7.205515 2.520753 5.645365 6.206548 41 H 4.182018 4.544826 4.920310 10.692507 4.576260 42 H 7.113455 6.226769 8.275373 14.906756 7.112757 43 H 6.704655 6.077849 7.445168 14.691807 6.963982 44 H 3.259576 3.955580 4.080095 10.965198 4.116275 45 H 2.520671 4.186071 2.760391 9.208968 3.749303 46 H 5.634813 6.959328 2.985569 9.629309 6.662746 47 H 6.634123 7.914800 3.468626 10.540035 7.738632 48 H 6.076933 6.932233 4.175814 11.318469 6.976698 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379806 1.552342 0.000000 14 C 4.787467 2.541645 1.563887 0.000000 15 C 5.883158 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965568 2.519002 1.503243 2.479218 17 C 7.206967 4.782705 4.811633 3.912248 4.669266 18 C 6.669375 4.379729 4.263892 3.667465 4.342957 19 C 10.374372 8.959093 8.918766 8.913598 9.256466 20 C 7.386079 5.359547 5.276009 4.929746 5.473943 21 C 8.379358 6.405383 6.522861 6.142220 6.763191 22 C 9.258808 7.483843 7.588443 7.339779 7.878742 23 C 9.256602 7.670937 7.620010 7.537297 7.927651 24 C 8.367651 6.824707 6.587836 6.593387 6.867915 25 C 7.390024 5.626412 5.332678 5.231826 5.558187 26 C 3.299717 2.514494 1.523586 2.534745 2.994844 27 C 3.723925 3.582618 2.532694 3.619724 3.661318 28 C 4.385298 4.722786 3.806957 4.766752 4.653919 29 C 4.687409 5.081933 4.350877 5.121833 5.093108 30 C 4.351685 4.392881 3.848360 4.420315 4.634219 31 C 3.660691 3.108404 2.562015 3.123685 3.613641 32 H 3.130593 4.456936 5.211553 6.628213 7.627512 33 H 1.081163 2.855931 3.585414 4.860580 5.904287 34 H 4.396930 2.661721 1.921873 2.470147 3.062150 35 H 4.899241 2.735832 2.167489 1.093492 2.153886 36 H 8.125481 5.740535 5.870919 4.948537 5.668859 37 H 8.625172 6.561872 6.816873 6.309138 7.040320 38 H 10.098520 8.346870 8.551309 8.271051 8.857019 39 H 8.614743 7.279873 6.928040 7.069135 7.210641 40 H 6.836872 5.136294 4.614002 4.607213 4.787278 41 H 4.018370 3.823967 2.724617 3.859934 3.813267 42 H 5.519593 6.129935 5.434742 6.172661 6.057202 43 H 4.997037 5.073686 4.697672 5.095517 5.347393 44 H 2.719051 1.091203 2.188456 2.810207 4.221161 45 H 3.299646 1.091392 2.176351 2.732517 4.175739 46 H 6.068598 4.220160 2.782992 2.168398 1.092503 47 H 6.834464 4.707062 3.511152 2.170152 1.092914 48 H 5.862955 4.236868 2.827200 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719464 3.025726 2.501357 3.715884 1.402401 22 C 5.975356 4.403169 3.772240 2.451087 2.423364 23 C 6.322719 5.203282 4.267242 1.428729 2.798546 24 C 5.541128 4.942211 3.762445 2.451172 2.423810 25 C 4.158050 3.762399 2.485251 3.716594 1.401810 26 C 3.860725 6.240632 5.749227 10.281073 6.755800 27 C 4.868262 7.229990 6.544776 10.512208 7.359941 28 C 6.122603 8.522774 7.897450 11.846480 8.739526 29 C 6.573670 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214633 7.958930 12.719614 9.088176 31 C 4.527884 6.852957 6.606903 11.479990 7.760446 32 H 6.768049 7.946498 7.060645 8.903934 7.156884 33 H 5.721280 7.616440 7.214058 11.287634 8.079039 34 H 2.423391 4.170883 3.155667 7.093392 3.768645 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825948 2.737560 2.728299 4.581539 2.162643 38 H 6.862957 5.066139 4.646257 2.673954 3.406734 39 H 6.183328 5.881620 4.632053 2.674489 3.407300 40 H 3.779779 4.033579 2.685849 4.591078 2.151785 41 H 4.885030 7.125814 6.264828 9.746590 6.893156 42 H 7.638027 10.050815 9.622205 13.915274 10.609183 43 H 6.515035 8.776676 8.662091 13.614940 9.866110 44 H 3.376806 5.133251 5.001471 9.872558 6.121841 45 H 2.554161 3.920945 3.532039 8.118918 4.475632 46 H 2.763856 4.791728 4.182522 8.565539 5.078161 47 H 2.689341 4.480386 4.393025 9.430198 5.579026 48 H 3.434341 5.703693 5.399231 10.233817 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030013 9.070202 9.021980 7.912625 6.702618 27 C 8.693330 9.599924 9.351897 8.128935 7.045036 28 C 10.076090 10.982830 10.710406 9.465616 8.406313 29 C 10.839080 11.845469 11.699285 10.509151 9.368497 30 C 10.323078 11.429489 11.446220 10.350756 9.120991 31 C 8.969726 10.100044 10.178277 9.135234 7.873599 32 H 7.940049 8.388828 8.111157 7.339501 6.831145 33 H 9.098731 10.063287 10.119453 9.214398 8.156596 34 H 5.101093 5.995418 5.840152 4.722234 3.528080 35 H 6.800803 8.069986 8.397429 7.540833 6.166300 36 H 2.928282 4.248909 5.272151 5.287068 4.290796 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244169 9.036109 8.656835 7.381803 6.399229 42 H 11.916369 12.911708 12.736608 11.525896 10.407242 43 H 11.054660 12.213272 12.312960 11.263347 10.000943 44 H 7.088693 8.245776 8.555116 7.776961 6.541110 45 H 5.419307 6.517991 6.812300 6.091285 4.901646 46 H 6.433240 7.420235 7.299554 6.144506 4.914663 47 H 6.774045 7.930396 8.086448 7.124111 5.812664 48 H 7.825991 8.928261 8.927693 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617077 5.600446 6.418176 7.181311 7.195030 33 H 3.148019 3.671359 4.079960 4.070416 3.593763 34 H 3.193333 3.609406 4.993902 5.875524 5.631650 35 H 2.762249 4.039792 4.996889 5.053581 4.100514 36 H 7.294823 8.306244 9.593928 10.024526 9.210555 37 H 8.335487 9.140042 10.509837 11.159211 10.518754 38 H 10.049628 10.624920 12.010038 12.843301 12.381213 39 H 8.134095 8.165297 9.447581 10.583579 10.567248 40 H 5.881351 6.107155 7.445972 8.457222 8.301734 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929827 4.986113 4.051170 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651456 4.732504 5.438054 5.221068 47 H 4.004026 4.723063 5.635202 5.956301 5.402178 48 H 2.662843 3.187454 3.923784 4.232175 3.844636 31 32 33 34 35 31 C 0.000000 32 H 6.462270 0.000000 33 H 3.094465 4.161885 0.000000 34 H 4.431163 5.025809 4.972403 0.000000 35 H 2.829449 7.117593 4.766487 3.474616 0.000000 36 H 7.850864 8.751704 8.539470 5.213483 5.205135 37 H 9.141979 8.403274 9.278463 5.631161 6.814893 38 H 11.035703 9.149107 10.906120 7.020063 8.938933 39 H 9.429233 7.385649 9.487437 5.010173 8.078579 40 H 7.113761 6.459110 7.565670 2.740053 5.624268 41 H 3.368892 5.262561 4.235237 3.170661 4.520358 42 H 3.389605 7.961251 4.837392 6.929717 6.060476 43 H 2.135752 7.984441 4.096579 6.552620 4.572645 44 H 2.806448 5.153989 2.676939 3.641788 2.557005 45 H 4.104401 4.599007 3.786433 2.555025 3.024790 46 H 4.246083 7.405781 6.244988 2.639541 3.062179 47 H 4.424390 8.587175 6.821979 3.871032 2.512281 48 H 3.062543 7.870456 5.725227 3.737050 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305439 0.000000 38 H 4.707937 2.456668 0.000000 39 H 6.301646 4.959088 4.305484 0.000000 40 H 4.763466 4.299944 4.958046 2.472605 0.000000 41 H 8.202833 8.801739 10.082873 7.316229 5.416209 42 H 11.087530 12.242340 13.914844 11.558805 9.475808 43 H 9.723428 11.167146 13.133769 11.532056 9.223420 44 H 6.023919 7.103761 9.055137 8.290320 6.096510 45 H 4.826091 5.525948 7.338703 6.660617 4.587074 46 H 5.803134 6.868284 8.444918 6.372330 4.036997 47 H 5.371089 6.958201 8.858562 7.544101 5.157633 48 H 6.700423 8.105735 9.917370 8.081598 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986091 4.529428 0.000000 45 H 4.562600 7.194342 6.082803 1.772396 0.000000 46 H 3.490515 6.393220 6.056348 4.762135 4.403988 47 H 4.891510 6.870268 5.982077 4.903906 4.822647 48 H 3.550607 5.129074 4.542017 4.412053 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724283 0.0656461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599840080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000052 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000567 0.000000191 2 9 0.000000340 0.000001049 0.000000606 3 9 -0.000000305 0.000000515 -0.000000079 4 8 -0.000000025 0.000000027 -0.000000495 5 7 0.000000596 0.000000107 0.000000073 6 7 0.000000935 -0.000000581 0.000000780 7 7 0.000000570 -0.000000517 0.000000360 8 7 -0.000000378 0.000000189 -0.000000154 9 7 -0.000000473 -0.000002018 -0.000001147 10 6 0.000000764 -0.000000877 0.000000221 11 6 0.000000945 0.000000229 0.000000680 12 6 0.000000458 -0.000000200 0.000000292 13 6 0.000000122 0.000000552 0.000000134 14 6 -0.000000137 0.000000486 0.000000202 15 6 -0.000000535 0.000000737 -0.000000051 16 6 -0.000000104 0.000000386 -0.000000175 17 6 0.000000034 0.000000303 -0.000000147 18 6 -0.000000137 -0.000000480 0.000000340 19 6 -0.000000270 -0.000001809 -0.000000829 20 6 -0.000000205 -0.000000470 -0.000000338 21 6 -0.000000126 -0.000000706 -0.000000613 22 6 -0.000000030 -0.000001094 -0.000000601 23 6 -0.000000472 -0.000001248 -0.000000722 24 6 -0.000000558 -0.000001115 -0.000000886 25 6 -0.000000389 -0.000000739 -0.000000443 26 6 0.000000078 0.000000524 0.000000243 27 6 -0.000000052 0.000000415 -0.000000034 28 6 -0.000000271 0.000000605 0.000000278 29 6 0.000000042 0.000001002 0.000000309 30 6 0.000000170 0.000001120 0.000000482 31 6 -0.000000004 0.000000993 0.000000498 32 1 0.000000879 -0.000001016 0.000000247 33 1 0.000000864 0.000000210 0.000000804 34 1 -0.000000306 -0.000000184 0.000000215 35 1 0.000000016 0.000000931 0.000000336 36 1 0.000000047 0.000000113 0.000000072 37 1 0.000000060 -0.000000531 -0.000000175 38 1 -0.000000039 -0.000001237 -0.000000513 39 1 -0.000000592 -0.000001328 -0.000000893 40 1 -0.000000504 -0.000000656 -0.000000591 41 1 -0.000000275 0.000000178 -0.000000135 42 1 -0.000000046 0.000001136 0.000000424 43 1 0.000000229 0.000001406 0.000000724 44 1 0.000000596 0.000000447 0.000000514 45 1 0.000000454 0.000000076 0.000000461 46 1 -0.000000695 0.000000558 -0.000000307 47 1 -0.000000697 0.000000951 -0.000000139 48 1 -0.000000570 0.000000994 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000094 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= 3.32D-11 DEPred=-4.11D-11 R=-8.08D-01 Trust test=-8.08D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00180 0.00295 0.00323 0.00412 0.00648 Eigenvalues --- 0.00808 0.00960 0.01130 0.01382 0.01636 Eigenvalues --- 0.01806 0.01921 0.02048 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02271 0.02296 0.02423 Eigenvalues --- 0.02496 0.02511 0.03253 0.04651 0.04679 Eigenvalues --- 0.04952 0.05140 0.05459 0.05552 0.05595 Eigenvalues --- 0.05811 0.05966 0.06738 0.06876 0.07300 Eigenvalues --- 0.07447 0.08575 0.08604 0.09818 0.12733 Eigenvalues --- 0.14987 0.15593 0.15782 0.15849 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16079 0.16161 0.16841 0.18323 Eigenvalues --- 0.19011 0.19411 0.20758 0.22019 0.22186 Eigenvalues --- 0.22419 0.22931 0.23271 0.23416 0.23977 Eigenvalues --- 0.24437 0.24680 0.24862 0.24924 0.25011 Eigenvalues --- 0.25133 0.25338 0.25809 0.26076 0.27419 Eigenvalues --- 0.27768 0.29519 0.29800 0.30682 0.31432 Eigenvalues --- 0.32839 0.33627 0.34455 0.34508 0.34548 Eigenvalues --- 0.34676 0.34703 0.34819 0.35337 0.35416 Eigenvalues --- 0.35419 0.35470 0.35495 0.35495 0.35654 Eigenvalues --- 0.35774 0.35942 0.35986 0.36593 0.36876 Eigenvalues --- 0.40285 0.40372 0.40991 0.41937 0.42452 Eigenvalues --- 0.43008 0.44535 0.45511 0.46045 0.46740 Eigenvalues --- 0.46865 0.46959 0.47579 0.47780 0.48105 Eigenvalues --- 0.48533 0.48974 0.49309 0.51201 0.52046 Eigenvalues --- 0.52640 0.53986 0.54465 0.56528 0.59607 Eigenvalues --- 0.62991 0.68241 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.50738512D-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: 0.47945 0.52055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 -0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 -0.00000 0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 -0.00000 0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 -0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 -0.00000 0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 -0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 -0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 -0.00000 0.00000 -0.00000 2.15638 A42 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 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 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A56 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 -0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 0.00000 2.09435 A60 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A63 2.10857 0.00000 -0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 -0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 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-3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 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 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.773539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976604 6.695388 2 9 0 -1.994763 10.815134 2.800210 3 9 0 2.386991 9.360144 -0.036059 4 8 0 1.081036 8.426396 4.479610 5 7 0 1.111825 11.204077 5.090519 6 7 0 2.122455 10.931594 5.940780 7 7 0 2.691260 12.623070 4.552814 8 7 0 -0.489715 7.380874 6.490456 9 7 0 3.765523 4.212396 11.970406 10 6 0 3.042679 11.807296 5.578969 11 6 0 1.467964 12.209514 4.271977 12 6 0 -0.110352 10.433931 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366129 7.118937 3.456153 16 6 0 -1.476022 7.894196 5.808476 17 6 0 -2.183965 7.277349 8.050513 18 6 0 -0.864690 7.031797 7.769187 19 6 0 2.980425 4.692463 11.260118 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115394 6.360284 10.059254 22 6 0 0.815455 5.786645 10.908693 23 6 0 2.015180 5.282159 10.387291 24 6 0 2.268709 5.360213 9.011605 25 6 0 1.328076 5.933215 8.170887 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665792 29 6 0 0.336111 10.505728 0.054414 30 6 0 -0.782376 10.869071 0.796878 31 6 0 -0.895019 10.438604 2.108455 32 1 0 4.000062 11.862247 6.079875 33 1 0 0.813333 12.606008 3.508326 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211514 8.977302 4.142470 36 1 0 -2.733962 7.069991 8.957305 37 1 0 -1.029293 6.766942 10.479605 38 1 0 0.623726 5.734112 11.974936 39 1 0 3.197109 4.969605 8.608868 40 1 0 1.518943 5.987346 7.104959 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459679 10.823441 -0.974743 43 1 0 -1.569166 11.481952 0.371105 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251351 10.109632 6.148702 46 1 0 -0.485233 6.498886 3.638141 47 1 0 -2.260584 6.517143 3.635747 48 1 0 -1.365662 7.427280 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441371 3.879134 5.595349 2.844234 0.000000 6 N 5.931139 5.179598 6.185632 3.081492 1.348542 7 N 7.626780 5.319687 5.638885 4.495582 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375115 9 N 9.342812 12.683436 13.136014 9.004238 10.161622 10 C 7.211565 5.837955 6.160115 4.060434 2.081023 11 C 6.590683 4.012589 5.246207 3.808518 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770205 4.068424 5.337583 19 C 8.183175 11.567612 12.236953 7.970272 9.162791 20 C 3.979681 7.629904 9.467248 4.744796 6.048232 21 C 4.695256 8.721894 10.824806 6.068994 7.046752 22 C 6.069253 9.946382 11.620121 6.954993 7.955347 23 C 6.759236 10.210644 11.198858 6.757184 7.996308 24 C 6.292593 9.301332 9.893111 5.599198 7.131903 25 C 4.977816 7.982391 8.956512 4.461222 6.108798 26 C 5.260866 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607704 4.795986 4.704846 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998878 6.913073 6.801997 4.783998 3.123128 33 H 6.772052 3.405005 5.057143 4.299328 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843448 37 H 4.419113 8.734592 11.356711 6.573220 7.301699 38 H 6.765921 10.809666 12.669697 7.977308 8.806473 39 H 7.118197 9.739931 9.729742 5.786012 7.456261 40 H 4.921997 7.361014 7.945024 3.610150 5.606959 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146854 2.310684 6.149816 3.359343 2.072134 45 H 3.494252 3.840523 6.765637 2.719266 2.043480 46 H 4.204416 4.648743 5.471400 2.622320 5.176757 47 H 3.462212 4.386515 6.569990 3.940022 5.954566 48 H 4.608829 3.468039 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430683 0.000000 9 N 9.176257 11.265618 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952662 0.000000 11 C 2.201441 1.321495 5.663032 11.335718 2.085602 12 C 2.431676 3.599826 3.369523 10.035448 3.470145 13 C 3.293657 4.409069 2.965408 10.001795 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925356 3.169181 10.357333 6.776773 16 C 4.710874 6.426910 1.304377 8.888129 5.981947 17 C 6.029074 8.036072 2.305424 7.756024 7.344846 18 C 5.241615 7.365607 1.377539 6.858436 6.547517 19 C 8.243678 10.390672 6.482214 1.162477 9.104954 20 C 5.630085 7.867031 2.461140 5.389751 6.853887 21 C 6.547264 8.798902 3.730689 4.829849 7.727633 22 C 7.270413 9.521163 4.875023 3.508333 8.343543 23 C 7.190207 9.401445 5.085708 2.591206 8.170258 24 C 6.363304 8.532787 4.248313 3.508909 7.344855 25 C 5.530660 7.726764 2.867739 4.831016 6.645505 26 C 4.018179 4.363531 4.421577 11.335378 4.647607 27 C 4.390454 4.473138 5.177655 11.501119 4.770121 28 C 5.474507 5.047086 6.526914 12.814300 5.615486 29 C 6.166174 5.501406 7.202037 13.905314 6.288108 30 C 5.907765 5.408301 6.683562 13.778333 6.195136 31 C 4.902540 4.858825 5.358723 12.559633 5.424321 32 H 2.100207 2.150286 6.356837 9.657825 1.081900 33 H 3.230216 2.148920 6.155734 12.279046 3.145710 34 H 3.253573 5.037692 1.905908 8.155897 4.394446 35 H 5.082958 6.123495 3.320574 10.941019 6.138318 36 H 6.898999 8.925764 3.349423 7.712842 8.199073 37 H 6.919449 9.124889 4.072023 5.633690 8.124184 38 H 8.103768 10.335393 5.833618 3.490921 9.145671 39 H 6.619584 8.676577 4.888206 3.492334 7.480519 40 H 5.115186 7.205595 2.520761 5.645365 6.206629 41 H 4.182000 4.544831 4.920313 10.692509 4.576247 42 H 7.113437 6.226757 8.275374 14.906757 7.112735 43 H 6.704643 6.077834 7.445167 14.691805 6.963965 44 H 3.259578 3.955577 4.080087 10.965189 4.116275 45 H 2.520676 4.186071 2.760387 9.208958 3.749306 46 H 5.634810 6.959337 2.985569 9.629309 6.662747 47 H 6.634123 7.914804 3.468627 10.540037 7.738633 48 H 6.076927 6.932235 4.175813 11.318469 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206954 4.782693 4.811629 3.912248 4.669271 18 C 6.669371 4.379720 4.263889 3.667465 4.342960 19 C 10.374378 8.959087 8.918764 8.913598 9.256467 20 C 7.386077 5.359538 5.276006 4.929746 5.473945 21 C 8.379325 6.405351 6.522845 6.142216 6.763197 22 C 9.258780 7.483815 7.588429 7.339775 7.878747 23 C 9.256606 7.670930 7.620008 7.537296 7.927652 24 C 8.367687 6.824721 6.587847 6.593390 6.867911 25 C 7.390061 5.626429 5.332690 5.231830 5.558182 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582616 2.532694 3.619726 3.661323 28 C 4.385305 4.722784 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660688 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081162 2.855930 3.585425 4.860583 5.904297 34 H 4.396942 2.661719 1.921873 2.470147 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668865 37 H 8.625111 6.561822 6.816846 6.309129 7.040330 38 H 10.098474 8.346832 8.551289 8.271046 8.857027 39 H 8.614804 7.279902 6.928060 7.069141 7.210634 40 H 6.836941 5.136334 4.614031 4.607220 4.787267 41 H 4.018385 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732519 4.175740 46 H 6.068608 4.220159 2.782993 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267242 1.428730 2.798545 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716594 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229990 6.544777 10.512210 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958929 12.719613 9.088174 31 C 4.527883 6.852953 6.606900 11.479988 7.760443 32 H 6.768056 7.946502 7.060654 8.903953 7.156895 33 H 5.721277 7.616421 7.214051 11.287638 8.079035 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825942 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406733 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591078 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622205 13.915275 10.609183 43 H 6.515034 8.776672 8.662089 13.614938 9.866108 44 H 3.376798 5.133233 5.001458 9.872549 6.121829 45 H 2.554159 3.920932 3.532028 8.118908 4.475620 46 H 2.763857 4.791735 4.182526 8.565540 5.078164 47 H 2.689343 4.480396 4.393031 9.430200 5.579030 48 H 3.434341 5.703698 5.399233 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021979 7.912637 6.702631 27 C 8.693318 9.599913 9.351898 8.128949 7.045051 28 C 10.076078 10.982820 10.710407 9.465630 8.406328 29 C 10.839068 11.845458 11.699286 10.509164 9.368511 30 C 10.323063 11.429476 11.446219 10.350767 9.121003 31 C 8.969710 10.100030 10.178275 9.135245 7.873611 32 H 7.940026 8.388810 8.111174 7.339554 6.831197 33 H 9.098696 10.063257 10.119454 9.214431 8.156629 34 H 5.101080 5.995407 5.840151 4.722245 3.528094 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928288 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036101 8.656837 7.381819 6.399246 42 H 11.916357 12.911697 12.736608 11.525909 10.407255 43 H 11.054644 12.213259 12.312958 11.263357 10.000954 44 H 7.088658 8.245746 8.555106 7.776971 6.541122 45 H 5.419272 6.517960 6.812289 6.091296 4.901661 46 H 6.433248 7.420242 7.299555 6.144500 4.914657 47 H 6.774060 7.930409 8.086451 7.124102 5.812654 48 H 7.825996 8.928265 8.927693 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600426 6.418150 7.181286 7.195010 33 H 3.148035 3.671385 4.079986 4.070433 3.593771 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306244 9.593929 10.024525 9.210552 37 H 8.335462 9.140020 10.509815 11.159188 10.518728 38 H 10.049608 10.624903 12.010021 12.843282 12.381192 39 H 8.134117 8.165321 9.447605 10.583603 10.567270 40 H 5.881379 6.107186 7.446000 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462256 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025814 4.972418 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850860 8.751708 8.539447 5.213480 5.205135 37 H 9.141951 8.403224 9.278400 5.631139 6.814883 38 H 11.035682 9.149067 10.906072 7.020046 8.938926 39 H 9.429253 7.385733 9.487496 5.010194 8.078586 40 H 7.113786 6.459196 7.565735 2.740088 5.624276 41 H 3.368893 5.262542 4.235266 3.170663 4.520359 42 H 3.389605 7.961223 4.837409 6.929718 6.060476 43 H 2.135752 7.984421 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676929 3.641784 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024794 46 H 4.246085 7.405780 6.245004 2.639541 3.062179 47 H 4.424392 8.587176 6.821986 3.871032 2.512282 48 H 3.062546 7.870449 5.725240 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801719 10.082857 7.316255 5.416242 42 H 11.087529 12.242317 13.914826 11.558828 9.475834 43 H 9.723424 11.167119 13.133748 11.532076 9.223443 44 H 6.023900 7.103707 9.055095 8.290345 6.096543 45 H 4.826077 5.525893 7.338661 6.660643 4.587113 46 H 5.803141 6.868296 8.444928 6.372320 4.036981 47 H 5.371100 6.958224 8.858581 7.544085 5.157610 48 H 6.700430 8.105741 9.917376 8.081592 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903902 4.822649 48 H 3.550611 5.129080 4.542021 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600346583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000029 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3466 3360. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000029 0.000000590 0.000000238 2 9 0.000000301 0.000001070 0.000000648 3 9 -0.000000318 0.000000489 -0.000000046 4 8 -0.000000111 -0.000000018 -0.000000089 5 7 0.000000591 -0.000000218 0.000000472 6 7 0.000000621 -0.000000500 0.000000238 7 7 0.000001032 -0.000000459 0.000000608 8 7 -0.000000208 0.000000045 -0.000000193 9 7 -0.000000488 -0.000002012 -0.000001152 10 6 0.000000834 -0.000000626 0.000000265 11 6 0.000000801 -0.000000062 0.000000566 12 6 0.000000453 0.000000199 0.000000393 13 6 0.000000031 0.000000313 0.000000152 14 6 -0.000000154 0.000000625 0.000000125 15 6 -0.000000542 0.000000791 -0.000000083 16 6 -0.000000043 0.000000350 0.000000089 17 6 -0.000000121 0.000000163 0.000000028 18 6 -0.000000164 -0.000000104 -0.000000188 19 6 -0.000000297 -0.000001776 -0.000000864 20 6 -0.000000194 -0.000000547 -0.000000330 21 6 -0.000000123 -0.000000724 -0.000000323 22 6 -0.000000191 -0.000001101 -0.000000549 23 6 -0.000000347 -0.000001308 -0.000000755 24 6 -0.000000438 -0.000001121 -0.000000787 25 6 -0.000000372 -0.000000732 -0.000000610 26 6 0.000000001 0.000000573 0.000000238 27 6 -0.000000143 0.000000420 0.000000060 28 6 -0.000000169 0.000000639 0.000000117 29 6 -0.000000031 0.000000986 0.000000365 30 6 0.000000142 0.000001123 0.000000533 31 6 0.000000179 0.000000907 0.000000452 32 1 0.000000868 -0.000001030 0.000000247 33 1 0.000000800 0.000000249 0.000000663 34 1 -0.000000146 -0.000000112 -0.000000156 35 1 -0.000000015 0.000000874 0.000000327 36 1 -0.000000016 0.000000128 0.000000027 37 1 0.000000052 -0.000000578 -0.000000195 38 1 -0.000000069 -0.000001260 -0.000000524 39 1 -0.000000569 -0.000001289 -0.000000926 40 1 -0.000000478 -0.000000591 -0.000000572 41 1 -0.000000248 0.000000145 -0.000000127 42 1 -0.000000046 0.000001138 0.000000409 43 1 0.000000247 0.000001399 0.000000723 44 1 0.000000577 0.000000432 0.000000583 45 1 0.000000460 0.000000020 0.000000346 46 1 -0.000000681 0.000000537 -0.000000290 47 1 -0.000000674 0.000000978 -0.000000117 48 1 -0.000000566 0.000000979 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 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 0.000000100 RMS 0.000000016 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= -5.23D-11 DEPred=-3.77D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 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 --- 0.00176 0.00295 0.00323 0.00414 0.00664 Eigenvalues --- 0.00806 0.00955 0.01123 0.01384 0.01635 Eigenvalues --- 0.01806 0.01921 0.02046 0.02075 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02233 0.02238 Eigenvalues --- 0.02245 0.02262 0.02271 0.02296 0.02420 Eigenvalues --- 0.02496 0.02511 0.03249 0.04646 0.04681 Eigenvalues --- 0.04913 0.05132 0.05462 0.05553 0.05595 Eigenvalues --- 0.05806 0.05944 0.06741 0.06874 0.07291 Eigenvalues --- 0.07447 0.08572 0.08608 0.09810 0.12746 Eigenvalues --- 0.15045 0.15602 0.15776 0.15834 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16078 0.16166 0.16859 0.18249 Eigenvalues --- 0.18995 0.19413 0.20730 0.22012 0.22100 Eigenvalues --- 0.22377 0.22933 0.23273 0.23404 0.23983 Eigenvalues --- 0.24435 0.24682 0.24860 0.24925 0.25009 Eigenvalues --- 0.25131 0.25344 0.25810 0.26055 0.27457 Eigenvalues --- 0.27777 0.29527 0.29823 0.30713 0.31436 Eigenvalues --- 0.32844 0.33631 0.34452 0.34508 0.34545 Eigenvalues --- 0.34649 0.34703 0.34818 0.35337 0.35415 Eigenvalues --- 0.35419 0.35470 0.35494 0.35496 0.35656 Eigenvalues --- 0.35769 0.35955 0.35992 0.36596 0.36866 Eigenvalues --- 0.40270 0.40365 0.40999 0.41936 0.42453 Eigenvalues --- 0.43011 0.44529 0.45513 0.46000 0.46737 Eigenvalues --- 0.46864 0.46960 0.47581 0.47781 0.48106 Eigenvalues --- 0.48548 0.49020 0.49304 0.51179 0.52024 Eigenvalues --- 0.52545 0.53985 0.54438 0.56549 0.59613 Eigenvalues --- 0.63099 0.68220 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.74364281D-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= 1.75740007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.011296D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976603 6.695388 2 9 0 -1.994763 10.815135 2.800209 3 9 0 2.386990 9.360142 -0.036060 4 8 0 1.081035 8.426396 4.479610 5 7 0 1.111826 11.204076 5.090519 6 7 0 2.122454 10.931593 5.940783 7 7 0 2.691265 12.623065 4.552814 8 7 0 -0.489715 7.380875 6.490456 9 7 0 3.765525 4.212398 11.970406 10 6 0 3.042681 11.807293 5.578972 11 6 0 1.467970 12.209511 4.271975 12 6 0 -0.110352 10.433932 5.116187 13 6 0 -0.055258 9.193685 4.184244 14 6 0 -1.352898 8.342845 4.379038 15 6 0 -1.366131 7.118939 3.456154 16 6 0 -1.476023 7.894197 5.808476 17 6 0 -2.183966 7.277348 8.050513 18 6 0 -0.864691 7.031798 7.769187 19 6 0 2.980427 4.692465 11.260118 20 6 0 0.122879 6.437199 8.679386 21 6 0 -0.115397 6.360278 10.059253 22 6 0 0.815453 5.786639 10.908692 23 6 0 2.015181 5.282161 10.387290 24 6 0 2.268713 5.360222 9.011605 25 6 0 1.328079 5.933223 8.170888 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185373 9.289433 1.978296 28 6 0 1.299916 9.719915 0.665792 29 6 0 0.336110 10.505726 0.054413 30 6 0 -0.782377 10.869071 0.796877 31 6 0 -0.895020 10.438604 2.108455 32 1 0 4.000062 11.862243 6.079880 33 1 0 0.813341 12.606004 3.508322 34 1 0 0.898008 7.979859 5.329454 35 1 0 -2.211515 8.977304 4.142471 36 1 0 -2.733962 7.069990 8.957305 37 1 0 -1.029299 6.766930 10.479604 38 1 0 0.623721 5.734100 11.974935 39 1 0 3.197115 4.969619 8.608869 40 1 0 1.518948 5.987359 7.104960 41 1 0 1.958300 8.675423 2.423412 42 1 0 0.459678 10.823439 -0.974744 43 1 0 -1.569167 11.481952 0.371105 44 1 0 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6.333832 9.519681 4.973117 5.919713 18 C 2.540641 6.346767 8.770205 4.068424 5.337583 19 C 8.183175 11.567612 12.236952 7.970271 9.162789 20 C 3.979681 7.629905 9.467248 4.744796 6.048231 21 C 4.695256 8.721897 10.824808 6.068996 7.046756 22 C 6.069253 9.946385 11.620122 6.954994 7.955350 23 C 6.759237 10.210644 11.198857 6.757184 7.996306 24 C 6.292593 9.301331 9.893108 5.599196 7.131896 25 C 4.977816 7.982389 8.956509 4.461219 6.108791 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607704 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998877 6.913075 6.802002 4.783997 3.123128 33 H 6.772057 3.405009 5.057137 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036870 6.843449 37 H 4.419113 8.734597 11.356714 6.573224 7.301707 38 H 6.765921 10.809670 12.669699 7.977311 8.806478 39 H 7.118198 9.739928 9.729737 5.786008 7.456250 40 H 4.921998 7.361010 7.945019 3.610144 5.606947 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364167 2.554668 4.507664 5.765397 5.434870 44 H 4.146858 2.310684 6.149815 3.359343 2.072134 45 H 3.494253 3.840522 6.765638 2.719267 2.043480 46 H 4.204415 4.648742 5.471399 2.622321 5.176757 47 H 3.462210 4.386515 6.569990 3.940023 5.954565 48 H 4.608828 3.468038 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430680 0.000000 9 N 9.176253 11.265612 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952656 0.000000 11 C 2.201441 1.321496 5.663030 11.335714 2.085602 12 C 2.431676 3.599826 3.369524 10.035448 3.470145 13 C 3.293658 4.409068 2.965408 10.001795 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169181 10.357334 6.776773 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029073 8.036073 2.305424 7.756025 7.344845 18 C 5.241613 7.365606 1.377539 6.858436 6.547515 19 C 8.243674 10.390666 6.482215 1.162477 9.104948 20 C 5.630082 7.867028 2.461140 5.389752 6.853883 21 C 6.547266 8.798905 3.730690 4.829850 7.727635 22 C 7.270414 9.521164 4.875024 3.508333 8.343544 23 C 7.190203 9.401440 5.085708 2.591207 8.170253 24 C 6.363295 8.532775 4.248313 3.508909 7.344843 25 C 5.530651 7.726753 2.867738 4.831016 6.645493 26 C 4.018181 4.363532 4.421577 11.335378 4.647609 27 C 4.390457 4.473137 5.177654 11.501118 4.770123 28 C 5.474511 5.047086 6.526914 12.814300 5.615489 29 C 6.166177 5.501408 7.202037 13.905314 6.288112 30 C 5.907768 5.408304 6.683562 13.778332 6.195140 31 C 4.902543 4.858827 5.358723 12.559633 5.424323 32 H 2.100207 2.150286 6.356833 9.657817 1.081900 33 H 3.230216 2.148920 6.155733 12.279042 3.145710 34 H 3.253572 5.037688 1.905908 8.155897 4.394443 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898997 8.925765 3.349424 7.712843 8.199072 37 H 6.919456 9.124898 4.072024 5.633690 8.124191 38 H 8.103772 10.335398 5.833619 3.490922 9.145675 39 H 6.619571 8.676560 4.888205 3.492335 7.480502 40 H 5.115171 7.205579 2.520760 5.645365 6.206612 41 H 4.182003 4.544829 4.920313 10.692508 4.576249 42 H 7.113441 6.226760 8.275374 14.906756 7.112740 43 H 6.704646 6.077838 7.445167 14.691805 6.963969 44 H 3.259578 3.955577 4.080089 10.965190 4.116275 45 H 2.520675 4.186071 2.760387 9.208959 3.749305 46 H 5.634811 6.959335 2.985569 9.629311 6.662747 47 H 6.634123 7.914803 3.468627 10.540038 7.738632 48 H 6.076928 6.932235 4.175814 11.318470 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206956 4.782694 4.811630 3.912248 4.669271 18 C 6.669371 4.379721 4.263890 3.667466 4.342959 19 C 10.374374 8.959087 8.918764 8.913598 9.256468 20 C 7.386076 5.359539 5.276006 4.929746 5.473945 21 C 8.379329 6.405356 6.522848 6.142217 6.763197 22 C 9.258783 7.483819 7.588431 7.339776 7.878747 23 C 9.256603 7.670930 7.620008 7.537297 7.927653 24 C 8.367678 6.824718 6.587845 6.593390 6.867913 25 C 7.390052 5.626425 5.332688 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722785 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396939 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125467 5.740525 5.870915 4.948538 5.668865 37 H 8.625120 6.561830 6.816851 6.309131 7.040328 38 H 10.098479 8.346838 8.551292 8.271047 8.857027 39 H 8.614791 7.279896 6.928057 7.069140 7.210636 40 H 6.836927 5.136326 4.614026 4.607219 4.787269 41 H 4.018381 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073687 4.697672 5.095517 5.347395 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732518 4.175740 46 H 6.068606 4.220159 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485251 3.716595 1.401810 26 C 3.860725 6.240630 5.749225 10.281072 6.755798 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214631 7.958929 12.719613 9.088175 31 C 4.527883 6.852954 6.606901 11.479988 7.760444 32 H 6.768054 7.946499 7.060650 8.903945 7.156890 33 H 5.721278 7.616425 7.214052 11.287635 8.079034 34 H 2.423391 4.170881 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737565 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673954 3.406734 39 H 6.183330 5.881616 4.632053 2.674488 3.407300 40 H 3.779782 4.033574 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609183 43 H 6.515034 8.776673 8.662089 13.614938 9.866108 44 H 3.376800 5.133237 5.001461 9.872550 6.121831 45 H 2.554159 3.920934 3.532030 8.118909 4.475622 46 H 2.763857 4.791734 4.182526 8.565541 5.078164 47 H 2.689343 4.480395 4.393030 9.430201 5.579030 48 H 3.434341 5.703698 5.399233 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070191 9.021979 7.912634 6.702628 27 C 8.693320 9.599915 9.351898 8.128946 7.045048 28 C 10.076080 10.982821 10.710406 9.465627 8.406325 29 C 10.839070 11.845460 11.699285 10.509161 9.368508 30 C 10.323066 11.429478 11.446219 10.350765 9.121000 31 C 8.969713 10.100032 10.178275 9.135243 7.873609 32 H 7.940027 8.388809 8.111166 7.339541 6.831184 33 H 9.098701 10.063261 10.119452 9.214424 8.156622 34 H 5.101082 5.995408 5.840151 4.722242 3.528091 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928287 4.248911 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036102 8.656836 7.381815 6.399243 42 H 11.916359 12.911699 12.736608 11.525907 10.407253 43 H 11.054647 12.213261 12.312958 11.263355 10.000952 44 H 7.088664 8.245751 8.555107 7.776969 6.541119 45 H 5.419277 6.517964 6.812291 6.091294 4.901658 46 H 6.433247 7.420242 7.299556 6.144502 4.914659 47 H 6.774058 7.930408 8.086451 7.124105 5.812657 48 H 7.825996 8.928265 8.927694 7.816106 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181291 7.195015 33 H 3.148032 3.671380 4.079980 4.070430 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335466 9.140024 10.509818 11.159192 10.518733 38 H 10.049611 10.624906 12.010024 12.843285 12.381196 39 H 8.134113 8.165316 9.447601 10.583598 10.567266 40 H 5.881374 6.107180 7.445995 8.457243 8.301754 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723068 5.635207 5.956306 5.402180 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850861 8.751705 8.539451 5.213480 5.205135 37 H 9.141956 8.403229 9.278410 5.631142 6.814884 38 H 11.035685 9.149070 10.906079 7.020049 8.938927 39 H 9.429249 7.385714 9.487483 5.010190 8.078585 40 H 7.113781 6.459177 7.565722 2.740081 5.624275 41 H 3.368893 5.262545 4.235260 3.170663 4.520359 42 H 3.389605 7.961228 4.837405 6.929718 6.060476 43 H 2.135752 7.984426 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676931 3.641785 2.557001 45 H 4.104402 4.599011 3.786429 2.555022 3.024792 46 H 4.246085 7.405780 6.245001 2.639541 3.062179 47 H 4.424391 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707943 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763457 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801722 10.082860 7.316250 5.416235 42 H 11.087530 12.242321 13.914829 11.558824 9.475830 43 H 9.723425 11.167124 13.133752 11.532072 9.223439 44 H 6.023904 7.103716 9.055103 8.290340 6.096538 45 H 4.826079 5.525902 7.338668 6.660638 4.587106 46 H 5.803140 6.868294 8.444928 6.372323 4.036985 47 H 5.371098 6.958220 8.858579 7.544089 5.157615 48 H 6.700429 8.105740 9.917376 8.081594 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982079 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600570181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000004 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000603 0.000000248 2 9 0.000000300 0.000001066 0.000000646 3 9 -0.000000303 0.000000489 -0.000000055 4 8 -0.000000133 -0.000000007 -0.000000095 5 7 0.000000700 -0.000000264 0.000000568 6 7 0.000000537 -0.000000488 0.000000093 7 7 0.000001109 -0.000000372 0.000000616 8 7 -0.000000277 0.000000064 -0.000000216 9 7 -0.000000444 -0.000002046 -0.000001108 10 6 0.000000814 -0.000000685 0.000000299 11 6 0.000000654 -0.000000127 0.000000599 12 6 0.000000520 0.000000242 0.000000397 13 6 0.000000052 0.000000331 0.000000148 14 6 -0.000000162 0.000000618 0.000000109 15 6 -0.000000539 0.000000786 -0.000000091 16 6 0.000000077 0.000000298 0.000000167 17 6 -0.000000151 0.000000181 0.000000045 18 6 -0.000000169 -0.000000062 -0.000000330 19 6 -0.000000631 -0.000001569 -0.000001170 20 6 -0.000000190 -0.000000550 -0.000000307 21 6 -0.000000081 -0.000000731 -0.000000192 22 6 0.000000080 -0.000001180 -0.000000626 23 6 -0.000000277 -0.000001355 -0.000000660 24 6 -0.000000488 -0.000001178 -0.000000530 25 6 -0.000000261 -0.000000816 -0.000000621 26 6 -0.000000015 0.000000572 0.000000235 27 6 -0.000000156 0.000000423 0.000000077 28 6 -0.000000171 0.000000637 0.000000124 29 6 -0.000000040 0.000000998 0.000000359 30 6 0.000000131 0.000001123 0.000000548 31 6 0.000000206 0.000000891 0.000000444 32 1 0.000000893 -0.000001023 0.000000249 33 1 0.000000792 0.000000275 0.000000656 34 1 -0.000000153 -0.000000113 -0.000000150 35 1 -0.000000017 0.000000877 0.000000326 36 1 -0.000000018 0.000000124 0.000000044 37 1 0.000000036 -0.000000536 -0.000000201 38 1 -0.000000075 -0.000001219 -0.000000575 39 1 -0.000000629 -0.000001291 -0.000000941 40 1 -0.000000506 -0.000000607 -0.000000591 41 1 -0.000000249 0.000000147 -0.000000131 42 1 -0.000000043 0.000001140 0.000000407 43 1 0.000000248 0.000001399 0.000000721 44 1 0.000000575 0.000000419 0.000000586 45 1 0.000000457 0.000000028 0.000000325 46 1 -0.000000684 0.000000539 -0.000000291 47 1 -0.000000678 0.000000974 -0.000000118 48 1 -0.000000567 0.000000977 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 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 0.000000343 RMS 0.000000057 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 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 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 0.00291 0.00323 0.00410 0.00648 Eigenvalues --- 0.00809 0.00962 0.01134 0.01382 0.01636 Eigenvalues --- 0.01806 0.01921 0.02049 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02271 0.02296 0.02423 Eigenvalues --- 0.02496 0.02514 0.03253 0.04647 0.04681 Eigenvalues --- 0.04958 0.05136 0.05460 0.05552 0.05595 Eigenvalues --- 0.05820 0.05971 0.06741 0.06873 0.07295 Eigenvalues --- 0.07443 0.08582 0.08609 0.09824 0.12735 Eigenvalues --- 0.15003 0.15595 0.15778 0.15840 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16019 0.16080 0.16163 0.16852 0.18353 Eigenvalues --- 0.18991 0.19384 0.20712 0.22022 0.22188 Eigenvalues --- 0.22435 0.22935 0.23267 0.23408 0.23978 Eigenvalues --- 0.24445 0.24673 0.24853 0.24919 0.25006 Eigenvalues --- 0.25129 0.25350 0.25809 0.26063 0.27413 Eigenvalues --- 0.27765 0.29524 0.29808 0.30696 0.31428 Eigenvalues --- 0.32825 0.33637 0.34452 0.34508 0.34543 Eigenvalues --- 0.34643 0.34701 0.34818 0.35338 0.35414 Eigenvalues --- 0.35419 0.35469 0.35494 0.35496 0.35655 Eigenvalues --- 0.35765 0.35958 0.35991 0.36583 0.36853 Eigenvalues --- 0.40286 0.40382 0.40940 0.41930 0.42459 Eigenvalues --- 0.43006 0.44531 0.45514 0.46068 0.46759 Eigenvalues --- 0.46857 0.46960 0.47579 0.47778 0.48106 Eigenvalues --- 0.48531 0.48986 0.49371 0.51177 0.52013 Eigenvalues --- 0.52509 0.53989 0.54410 0.56531 0.59599 Eigenvalues --- 0.63117 0.68190 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.92104492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77386483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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0.00081 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 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.554514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976606 6.695385 2 9 0 -1.994763 10.815126 2.800208 3 9 0 2.387006 9.360163 -0.036052 4 8 0 1.081040 8.426393 4.479609 5 7 0 1.111814 11.204079 5.090521 6 7 0 2.122455 10.931593 5.940768 7 7 0 2.691228 12.623100 4.552828 8 7 0 -0.489713 7.380862 6.490450 9 7 0 3.765515 4.212383 11.970406 10 6 0 3.042666 11.807312 5.578965 11 6 0 1.467934 12.209536 4.271994 12 6 0 -0.110356 10.433923 5.116190 13 6 0 -0.055255 9.193679 4.184243 14 6 0 -1.352893 8.342834 4.379032 15 6 0 -1.366118 7.118928 3.456147 16 6 0 -1.476019 7.894187 5.808470 17 6 0 -2.183960 7.277354 8.050513 18 6 0 -0.864687 7.031795 7.769184 19 6 0 2.980419 4.692453 11.260118 20 6 0 0.122881 6.437196 8.679384 21 6 0 -0.115366 6.360340 10.059260 22 6 0 0.815481 5.786699 10.908699 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268681 5.360149 9.011596 25 6 0 1.328051 5.933154 8.170877 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185383 9.289441 1.978300 28 6 0 1.299928 9.719928 0.665797 29 6 0 0.336120 10.505737 0.054418 30 6 0 -0.782371 10.869073 0.796879 31 6 0 -0.895016 10.438601 2.108456 32 1 0 4.000052 11.862265 6.079864 33 1 0 0.813291 12.606036 3.508356 34 1 0 0.898012 7.979852 5.329451 35 1 0 -2.211511 8.977289 4.142462 36 1 0 -2.733955 7.070001 8.957307 37 1 0 -1.029242 6.767048 10.479615 38 1 0 0.623772 5.734211 11.974949 39 1 0 3.197058 4.969493 8.608854 40 1 0 1.518896 5.987242 7.104943 41 1 0 1.958311 8.675433 2.423416 42 1 0 0.459690 10.823454 -0.974737 43 1 0 -1.569162 11.481953 0.371107 44 1 0 -0.941537 11.084412 4.839195 45 1 0 -0.251352 10.109620 6.148704 46 1 0 -0.485221 6.498878 3.638139 47 1 0 -2.260572 6.517131 3.635737 48 1 0 -1.365647 7.427271 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792563 0.000000 5 N 5.441358 3.879129 5.595345 2.844239 0.000000 6 N 5.931133 5.179591 6.185609 3.081486 1.348542 7 N 7.626765 5.319677 5.638895 4.495600 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375120 9 N 9.342811 12.683436 13.136018 9.004240 10.161632 10 C 7.211557 5.837946 6.160101 4.060440 2.081023 11 C 6.590664 4.012581 5.246225 3.808537 1.344526 12 C 4.083909 3.009996 5.825408 2.419677 1.444818 13 C 4.031218 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874927 2.437443 3.842879 15 C 3.712553 3.806223 5.595045 2.957283 5.049731 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333824 9.519682 4.973115 5.919700 18 C 2.540641 6.346762 8.770206 4.068422 5.337578 19 C 8.183173 11.567612 12.236956 7.970273 9.162799 20 C 3.979680 7.629901 9.467249 4.744795 6.048231 21 C 4.695257 8.721874 10.824792 6.068976 7.046711 22 C 6.069254 9.946365 11.620108 6.954977 7.955313 23 C 6.759235 10.210643 11.198860 6.757185 7.996314 24 C 6.292590 9.301348 9.893131 5.599219 7.131948 25 C 4.977813 7.982407 8.956531 4.461246 6.108846 26 C 5.260863 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621681 2.346596 2.648072 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945795 5.143123 30 C 6.922453 2.342249 3.607704 4.795986 4.704840 31 C 5.602146 1.352678 4.066154 3.684582 3.675056 32 H 7.998873 6.913063 6.801974 4.784000 3.123128 33 H 6.772028 3.404997 5.057182 4.299353 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240129 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447727 7.244462 10.599508 6.036867 6.843433 37 H 4.419116 8.734555 11.356682 6.573187 7.301622 38 H 6.765923 10.809639 12.669674 7.977284 8.806417 39 H 7.118194 9.739959 9.729777 5.786048 7.456337 40 H 4.921992 7.361047 7.945062 3.610202 5.607049 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112078 43 H 7.364162 2.554667 4.507664 5.765397 5.434861 44 H 4.146832 2.310685 6.149818 3.359343 2.072133 45 H 3.494238 3.840526 6.765635 2.719264 2.043480 46 H 4.204424 4.648746 5.471409 2.622320 5.176761 47 H 3.462226 4.386516 6.569995 3.940022 5.954567 48 H 4.608837 3.468044 4.877593 3.358108 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430694 0.000000 9 N 9.176272 11.265644 7.627329 0.000000 10 C 1.320823 1.357194 5.736023 9.952687 0.000000 11 C 2.201441 1.321496 5.663039 11.335735 2.085602 12 C 2.431676 3.599826 3.369522 10.035448 3.470145 13 C 3.293652 4.409076 2.965408 10.001796 4.286425 14 C 4.606380 5.891163 2.475592 10.044286 5.723931 15 C 5.734099 6.925365 3.169178 10.357329 6.776775 16 C 4.710876 6.426913 1.304377 8.888128 5.981951 17 C 6.029070 8.036060 2.305425 7.756022 7.344841 18 C 5.241616 7.365607 1.377539 6.858435 6.547521 19 C 8.243691 10.390695 6.482214 1.162477 9.104976 20 C 5.630090 7.867038 2.461140 5.389750 6.853895 21 C 6.547226 8.798859 3.730684 4.829849 7.727594 22 C 7.270382 9.521130 4.875020 3.508332 8.343512 23 C 7.190218 9.401463 5.085707 2.591206 8.170277 24 C 6.363360 8.532855 4.248317 3.508908 7.344925 25 C 5.530719 7.726831 2.867745 4.831015 6.645573 26 C 4.018166 4.363536 4.421577 11.335379 4.647600 27 C 4.390435 4.473148 5.177655 11.501121 4.770112 28 C 5.474486 5.047092 6.526915 12.814303 5.615472 29 C 6.166155 5.501405 7.202038 13.905317 6.288092 30 C 5.907750 5.408294 6.683562 13.778334 6.195122 31 C 4.902529 4.858820 5.358723 12.559634 5.424310 32 H 2.100207 2.150286 6.356850 9.657856 1.081900 33 H 3.230216 2.148920 6.155741 12.279060 3.145710 34 H 3.253574 5.037710 1.905909 8.155899 4.394456 35 H 5.082959 6.123495 3.320575 10.941019 6.138318 36 H 6.898993 8.925747 3.349424 7.712837 8.199064 37 H 6.919375 9.124804 4.072014 5.633691 8.124103 38 H 8.103713 10.335330 5.833613 3.490921 9.145611 39 H 6.619674 8.676688 4.888212 3.492334 7.480630 40 H 5.115290 7.205711 2.520772 5.645366 6.206746 41 H 4.181981 4.544848 4.920315 10.692512 4.576241 42 H 7.113417 6.226754 8.275374 14.906760 7.112718 43 H 6.704630 6.077823 7.445167 14.691806 6.963950 44 H 3.259581 3.955572 4.080082 10.965186 4.116275 45 H 2.520682 4.186070 2.760385 9.208955 3.749308 46 H 5.634806 6.959353 2.985564 9.629304 6.662752 47 H 6.634121 7.914812 3.468625 10.540033 7.738636 48 H 6.076919 6.932243 4.175810 11.318465 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787474 2.541644 1.563888 0.000000 15 C 5.883175 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965560 2.519001 1.503242 2.479219 17 C 7.206937 4.782678 4.811624 3.912249 4.669278 18 C 6.669367 4.379710 4.263886 3.667465 4.342961 19 C 10.374392 8.959086 8.918764 8.913597 9.256464 20 C 7.386078 5.359531 5.276004 4.929745 5.473945 21 C 8.379282 6.405313 6.522824 6.142210 6.763204 22 C 9.258746 7.483784 7.588412 7.339770 7.878752 23 C 9.256617 7.670927 7.620007 7.537296 7.927650 24 C 8.367743 6.824748 6.587865 6.593395 6.867902 25 C 7.390116 5.626460 5.332711 5.231836 5.558173 26 C 3.299733 2.514494 1.523586 2.534747 2.994849 27 C 3.723952 3.582616 2.532694 3.619727 3.661327 28 C 4.385319 4.722784 3.806957 4.766755 4.653929 29 C 4.687417 5.081933 4.350877 5.121836 5.093118 30 C 4.351682 4.392881 3.848360 4.420316 4.634226 31 C 3.660688 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456936 5.211548 6.628215 7.627510 33 H 1.081163 2.855929 3.585439 4.860589 5.904312 34 H 4.396959 2.661720 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167490 1.093492 2.153886 36 H 8.125444 5.740507 5.870909 4.948539 5.668874 37 H 8.625028 6.561756 6.816809 6.309117 7.040341 38 H 10.098413 8.346784 8.551262 8.271038 8.857036 39 H 8.614896 7.279951 6.928092 7.069149 7.210619 40 H 6.837041 5.136397 4.614074 4.607231 4.787247 41 H 4.018407 3.823965 2.724617 3.859938 3.813275 42 H 5.519599 6.129934 5.434742 6.172664 6.057213 43 H 4.997025 5.073687 4.697672 5.095518 5.347400 44 H 2.719039 1.091203 2.188454 2.810199 4.221156 45 H 3.299641 1.091392 2.176351 2.732520 4.175740 46 H 6.068624 4.220159 2.782994 2.168398 1.092502 47 H 6.834475 4.707062 3.511153 2.170152 1.092914 48 H 5.862971 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735076 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501356 3.715884 1.402400 22 C 5.975351 4.403173 3.772239 2.451087 2.423363 23 C 6.322718 5.203278 4.267241 1.428729 2.798544 24 C 5.541132 4.942203 3.762444 2.451171 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401810 26 C 3.860725 6.240626 5.749223 10.281073 6.755797 27 C 4.868264 7.229988 6.544776 10.512212 7.359941 28 C 6.122605 8.522773 7.897450 11.846484 8.739527 29 C 6.573672 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214627 7.958926 12.719614 9.088173 31 C 4.527882 6.852948 6.606897 11.479988 7.760441 32 H 6.768061 7.946500 7.060660 8.903981 7.156908 33 H 5.721275 7.616400 7.214043 11.287650 8.079033 34 H 2.423391 4.170879 3.155664 7.093393 3.768642 35 H 2.118878 4.261854 4.330357 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603767 2.939250 37 H 4.825934 2.737576 2.728297 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183335 5.881609 4.632052 2.674487 3.407299 40 H 3.779788 4.033564 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746596 6.893158 42 H 7.638029 10.050813 9.622204 13.915277 10.609182 43 H 6.515033 8.776668 8.662086 13.614939 9.866106 44 H 3.376789 5.133212 5.001445 9.872545 6.121818 45 H 2.554156 3.920916 3.532017 8.118904 4.475611 46 H 2.763857 4.791741 4.182527 8.565535 5.078163 47 H 2.689345 4.480408 4.393035 9.430197 5.579033 48 H 3.434342 5.703705 5.399234 10.233814 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414939 2.789238 2.410069 1.385615 0.000000 26 C 8.029979 9.070173 9.021979 7.912655 6.702650 27 C 8.693301 9.599899 9.351900 8.128968 7.045071 28 C 10.076062 10.982806 10.710409 9.465649 8.406347 29 C 10.839050 11.845443 11.699287 10.509182 9.368530 30 C 10.323045 11.429460 11.446219 10.350784 9.121020 31 C 8.969691 10.100014 10.178275 9.135261 7.873629 32 H 7.939989 8.388781 8.111198 7.339633 6.831272 33 H 9.098651 10.063222 10.119463 9.214482 8.156680 34 H 5.101063 5.995393 5.840152 4.722263 3.528117 35 H 6.800790 8.069976 8.397428 7.540842 6.166311 36 H 2.928297 4.248916 5.272144 5.287050 4.290778 37 H 1.085025 2.132651 3.388499 3.874370 3.403304 38 H 2.146679 1.084618 2.158940 3.409854 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036087 8.656839 7.381839 6.399268 42 H 11.916340 12.911683 12.736610 11.525927 10.407274 43 H 11.054625 12.213242 12.312958 11.263373 10.000971 44 H 7.088617 8.245712 8.555100 7.776993 6.541147 45 H 5.419229 6.517924 6.812284 6.091321 4.901690 46 H 6.433256 7.420247 7.299551 6.144487 4.914643 47 H 6.774078 7.930423 8.086450 7.124086 5.812636 48 H 7.826000 8.928268 8.927691 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380245 2.723147 2.395678 1.385001 32 H 5.617054 5.600411 6.418130 7.181264 7.194992 33 H 3.148058 3.671420 4.080021 4.070459 3.593784 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294816 8.306242 9.593928 10.024524 9.210549 37 H 8.335427 9.139988 10.509783 11.159155 10.518693 38 H 10.049583 10.624879 12.009997 12.843257 12.381166 39 H 8.134149 8.165355 9.447639 10.583635 10.567300 40 H 5.881419 6.107227 7.446039 8.457284 8.301793 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321370 3.651469 4.732519 5.438067 5.221078 47 H 4.004031 4.723072 5.635212 5.956310 5.402184 48 H 2.662847 3.187461 3.923794 4.232186 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462243 0.000000 33 H 3.094480 4.161885 0.000000 34 H 4.431163 5.025823 4.972438 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850855 8.751704 8.539421 5.213478 5.205135 37 H 9.141915 8.403144 9.278316 5.631109 6.814868 38 H 11.035655 9.149007 10.906011 7.020025 8.938917 39 H 9.429283 7.385857 9.487581 5.010225 8.078596 40 H 7.113821 6.459320 7.565827 2.740139 5.624288 41 H 3.368892 5.262529 4.235305 3.170663 4.520359 42 H 3.389605 7.961199 4.837433 6.929718 6.060476 43 H 2.135752 7.984403 4.096582 6.552620 4.572643 44 H 2.806452 5.153990 2.676919 3.641784 2.556998 45 H 4.104404 4.599015 3.786422 2.555020 3.024798 46 H 4.246090 7.405782 6.245027 2.639537 3.062179 47 H 4.424394 8.587178 6.821996 3.871030 2.512281 48 H 3.062550 7.870445 5.725259 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305483 0.000000 40 H 4.763440 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801689 10.082835 7.316291 5.416285 42 H 11.087528 12.242284 13.914801 11.558861 9.475869 43 H 9.723420 11.167084 13.133722 11.532106 9.223475 44 H 6.023878 7.103637 9.055045 8.290388 6.096597 45 H 4.826060 5.525820 7.338609 6.660689 4.587175 46 H 5.803148 6.868309 8.444938 6.372300 4.036953 47 H 5.371114 6.958254 8.858604 7.544057 5.157573 48 H 6.700437 8.105748 9.917382 8.081580 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490529 6.393234 6.056357 4.762130 4.403986 47 H 4.891519 6.870278 5.982082 4.903899 4.822649 48 H 3.550612 5.129085 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598808980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000038 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000182 0.000000543 0.000000197 2 9 0.000000399 0.000001020 0.000000608 3 9 -0.000000309 0.000000477 -0.000000058 4 8 -0.000000011 -0.000000035 -0.000000190 5 7 0.000000580 0.000000251 0.000000109 6 7 0.000000866 -0.000000668 0.000000706 7 7 0.000000576 -0.000000533 0.000000342 8 7 0.000000051 -0.000000122 0.000000046 9 7 -0.000000376 -0.000002081 -0.000001063 10 6 0.000000850 -0.000000741 0.000000346 11 6 0.000000914 0.000000042 0.000000433 12 6 0.000000362 0.000000011 0.000000292 13 6 0.000000008 0.000000461 0.000000146 14 6 -0.000000172 0.000000411 0.000000140 15 6 -0.000000552 0.000000883 -0.000000055 16 6 -0.000000682 0.000000707 -0.000000186 17 6 0.000000140 0.000000187 -0.000000142 18 6 -0.000000074 -0.000000314 0.000000410 19 6 -0.000000192 -0.000001821 -0.000000748 20 6 -0.000000238 -0.000000496 -0.000000560 21 6 -0.000000119 -0.000000657 -0.000000694 22 6 -0.000000486 -0.000001017 -0.000000433 23 6 -0.000000310 -0.000001327 -0.000000839 24 6 -0.000000413 -0.000001040 -0.000001083 25 6 -0.000000678 -0.000000606 -0.000000434 26 6 0.000000107 0.000000517 0.000000223 27 6 -0.000000077 0.000000396 0.000000007 28 6 -0.000000252 0.000000663 0.000000173 29 6 0.000000071 0.000000936 0.000000338 30 6 0.000000135 0.000001128 0.000000552 31 6 -0.000000073 0.000001016 0.000000517 32 1 0.000000904 -0.000001040 0.000000278 33 1 0.000000937 0.000000183 0.000000829 34 1 -0.000000154 -0.000000190 -0.000000012 35 1 0.000000002 0.000000890 0.000000333 36 1 -0.000000051 0.000000114 0.000000005 37 1 0.000000063 -0.000000632 -0.000000152 38 1 -0.000000068 -0.000001292 -0.000000471 39 1 -0.000000533 -0.000001289 -0.000000909 40 1 -0.000000407 -0.000000598 -0.000000564 41 1 -0.000000289 0.000000159 -0.000000124 42 1 -0.000000060 0.000001144 0.000000408 43 1 0.000000240 0.000001405 0.000000712 44 1 0.000000587 0.000000450 0.000000614 45 1 0.000000471 0.000000010 0.000000403 46 1 -0.000000650 0.000000531 -0.000000287 47 1 -0.000000659 0.000000984 -0.000000120 48 1 -0.000000561 0.000000981 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000610 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 0.000000089 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -1.73D-11 DEPred=-2.55D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 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 0.00300 0.00324 0.00416 0.00662 Eigenvalues --- 0.00805 0.00955 0.01122 0.01388 0.01635 Eigenvalues --- 0.01806 0.01920 0.02047 0.02075 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02245 0.02262 0.02271 0.02297 0.02421 Eigenvalues --- 0.02496 0.02512 0.03248 0.04648 0.04683 Eigenvalues --- 0.04916 0.05130 0.05463 0.05554 0.05595 Eigenvalues --- 0.05789 0.05950 0.06744 0.06877 0.07291 Eigenvalues --- 0.07445 0.08556 0.08607 0.09808 0.12745 Eigenvalues --- 0.15065 0.15595 0.15769 0.15837 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16079 0.16165 0.16867 0.18255 Eigenvalues --- 0.18981 0.19406 0.20724 0.22011 0.22103 Eigenvalues --- 0.22395 0.22931 0.23285 0.23407 0.23987 Eigenvalues --- 0.24418 0.24682 0.24854 0.24930 0.25005 Eigenvalues --- 0.25128 0.25345 0.25813 0.26059 0.27447 Eigenvalues --- 0.27791 0.29532 0.29822 0.30688 0.31446 Eigenvalues --- 0.32876 0.33634 0.34452 0.34508 0.34544 Eigenvalues --- 0.34667 0.34701 0.34816 0.35337 0.35418 Eigenvalues --- 0.35419 0.35468 0.35494 0.35495 0.35664 Eigenvalues --- 0.35785 0.35951 0.35998 0.36596 0.36873 Eigenvalues --- 0.40284 0.40375 0.41023 0.41985 0.42446 Eigenvalues --- 0.43017 0.44538 0.45510 0.45988 0.46746 Eigenvalues --- 0.46863 0.46958 0.47585 0.47790 0.48105 Eigenvalues --- 0.48554 0.49028 0.49254 0.51144 0.51987 Eigenvalues --- 0.52538 0.53984 0.54430 0.56547 0.59608 Eigenvalues --- 0.63017 0.68186 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.05461242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74784495D-03 Quartic linear search produced a step of -0.29218. Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 -0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 -0.00000 -0.00000 -0.00000 3.23720 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11185 -0.00000 -0.00000 0.00000 -0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 -0.00000 -0.00000 -0.00000 1.96621 A16 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 -0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 0.00000 -0.00000 0.00000 0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 -0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 -0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 -0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 -0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 -0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 -0.00000 0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10846 A52 2.09872 0.00000 0.00000 -0.00000 0.00000 2.09872 A53 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 0.00000 -0.00000 0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A59 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 -0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 -0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 -0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 -0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 -0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 -0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 -0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 -0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 -0.00000 0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 -0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 -0.00000 -0.00000 -0.00001 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 -0.00000 0.00000 0.00000 -3.11304 D5 1.27960 0.00000 -0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 -0.00000 -0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 -0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 -0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 -0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56080 -0.00000 -0.00000 0.00000 -0.00000 -1.56080 D15 2.57681 -0.00000 -0.00001 0.00000 -0.00000 2.57681 D16 0.53668 -0.00000 -0.00001 0.00000 -0.00000 0.53668 D17 1.54078 -0.00000 -0.00001 0.00000 -0.00001 1.54078 D18 -0.60479 -0.00000 -0.00001 0.00000 -0.00000 -0.60479 D19 -2.64492 -0.00000 -0.00001 0.00000 -0.00000 -2.64492 D20 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 -0.00000 -0.00000 -0.00000 3.13284 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 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D30 0.92749 0.00000 -0.00000 0.00000 0.00000 0.92749 D31 3.04365 0.00000 -0.00000 0.00000 0.00000 3.04365 D32 -1.12595 -0.00000 -0.00000 0.00000 0.00000 -1.12595 D33 3.05583 -0.00000 -0.00000 0.00000 0.00000 3.05583 D34 -1.11120 0.00000 -0.00000 0.00000 0.00000 -1.11119 D35 1.00239 -0.00000 -0.00000 0.00000 0.00000 1.00239 D36 -1.13902 0.00000 -0.00000 0.00000 0.00000 -1.13902 D37 0.97714 0.00000 -0.00000 0.00000 0.00000 0.97714 D38 3.09072 -0.00000 -0.00000 0.00000 0.00000 3.09072 D39 -1.05426 0.00000 -0.00000 0.00000 -0.00000 -1.05426 D40 1.07404 -0.00000 -0.00000 0.00000 -0.00000 1.07404 D41 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D42 3.11856 -0.00000 -0.00000 0.00000 -0.00000 3.11856 D43 -1.03632 -0.00000 -0.00000 -0.00000 -0.00000 -1.03632 D44 1.02806 -0.00000 -0.00000 0.00000 -0.00000 1.02806 D45 1.01238 -0.00000 -0.00000 0.00000 -0.00000 1.01238 D46 3.14068 -0.00000 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0.00000 0.00000 0.00000 -3.14079 D119 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 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 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.253838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976595 6.695383 2 9 0 -1.994761 10.815131 2.800212 3 9 0 2.387000 9.360156 -0.036054 4 8 0 1.081039 8.426393 4.479610 5 7 0 1.111819 11.204079 5.090519 6 7 0 2.122461 10.931593 5.940767 7 7 0 2.691237 12.623092 4.552818 8 7 0 -0.489714 7.380868 6.490453 9 7 0 3.765518 4.212392 11.970408 10 6 0 3.042674 11.807307 5.578958 11 6 0 1.467942 12.209531 4.271988 12 6 0 -0.110353 10.433925 5.116191 13 6 0 -0.055255 9.193681 4.184245 14 6 0 -1.352894 8.342838 4.379034 15 6 0 -1.366121 7.118933 3.456149 16 6 0 -1.476021 7.894190 5.808472 17 6 0 -2.183965 7.277342 8.050509 18 6 0 -0.864690 7.031793 7.769185 19 6 0 2.980421 4.692459 11.260120 20 6 0 0.122879 6.437195 8.679384 21 6 0 -0.115376 6.360324 10.059258 22 6 0 0.815472 5.786685 10.908698 23 6 0 2.015177 5.282156 10.387291 24 6 0 2.268689 5.360169 9.011599 25 6 0 1.328057 5.933171 8.170880 26 6 0 0.068981 9.646648 2.734866 27 6 0 1.185380 9.289438 1.978300 28 6 0 1.299924 9.719925 0.665797 29 6 0 0.336118 10.505735 0.054418 30 6 0 -0.782371 10.869074 0.796881 31 6 0 -0.895016 10.438604 2.108458 32 1 0 4.000061 11.862258 6.079855 33 1 0 0.813300 12.606030 3.508349 34 1 0 0.898011 7.979853 5.329453 35 1 0 -2.211511 8.977295 4.142465 36 1 0 -2.733962 7.069981 8.957300 37 1 0 -1.029259 6.767018 10.479611 38 1 0 0.623757 5.734184 11.974946 39 1 0 3.197073 4.969528 8.608859 40 1 0 1.518909 5.987271 7.104948 41 1 0 1.958307 8.675428 2.423416 42 1 0 0.459686 10.823451 -0.974737 43 1 0 -1.569162 11.481956 0.371110 44 1 0 -0.941533 11.084416 4.839197 45 1 0 -0.251347 10.109624 6.148705 46 1 0 -0.485225 6.498882 3.638140 47 1 0 -2.260576 6.517137 3.635739 48 1 0 -1.365651 7.427277 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441372 3.879128 5.595345 2.844239 0.000000 6 N 5.931148 5.179591 6.185610 3.081487 1.348542 7 N 7.626779 5.319674 5.638888 4.495596 2.190270 8 N 2.553703 5.260914 7.401916 2.757513 4.375119 9 N 9.342811 12.683434 13.136016 9.004237 10.161628 10 C 7.211572 5.837944 6.160099 4.060438 2.081023 11 C 6.590678 4.012579 5.246220 3.808535 1.344526 12 C 4.083921 3.009996 5.825408 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806222 5.595040 2.957282 5.049730 16 C 1.734629 4.224999 7.157546 2.930473 4.262363 17 C 1.713050 6.333828 9.519682 4.973117 5.919713 18 C 2.540641 6.346763 8.770206 4.068424 5.337584 19 C 8.183173 11.567609 12.236955 7.970271 9.162796 20 C 3.979680 7.629901 9.467249 4.744795 6.048234 21 C 4.695257 8.721877 10.824795 6.068980 7.046725 22 C 6.069254 9.946368 11.620111 6.954980 7.955324 23 C 6.759235 10.210641 11.198859 6.757184 7.996312 24 C 6.292590 9.301341 9.893125 5.599211 7.131935 25 C 4.977813 7.982401 8.956526 4.461238 6.108834 26 C 5.260866 2.372478 3.623988 2.357418 3.010350 27 C 6.418399 3.621682 2.346596 2.648073 3.654746 28 C 7.588170 4.075556 1.343042 4.033151 4.670789 29 C 7.835366 3.614983 2.350884 4.945796 5.143122 30 C 6.922456 2.342249 3.607704 4.795986 4.704839 31 C 5.602150 1.352677 4.066154 3.684582 3.675055 32 H 7.998888 6.913062 6.801972 4.783999 3.123128 33 H 6.772041 3.404994 5.057176 4.299349 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240128 35 H 2.843548 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244468 10.599508 6.036870 6.843450 37 H 4.419115 8.734563 11.356690 6.573195 7.301647 38 H 6.765922 10.809644 12.669681 7.977290 8.806434 39 H 7.118194 9.739949 9.729766 5.786036 7.456314 40 H 4.921992 7.361037 7.945051 3.610186 5.607025 41 H 6.555303 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112077 43 H 7.364165 2.554668 4.507664 5.765397 5.434860 44 H 4.146845 2.310685 6.149819 3.359343 2.072134 45 H 3.494253 3.840526 6.765635 2.719264 2.043480 46 H 4.204417 4.648745 5.471404 2.622318 5.176759 47 H 3.462215 4.386515 6.569991 3.940021 5.954566 48 H 4.608832 3.468042 4.877589 3.358107 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176267 11.265638 7.627329 0.000000 10 C 1.320823 1.357194 5.736022 9.952682 0.000000 11 C 2.201441 1.321495 5.663037 11.335730 2.085602 12 C 2.431677 3.599826 3.369521 10.035444 3.470145 13 C 3.293653 4.409073 2.965407 10.001794 4.286423 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734100 6.925360 3.169180 10.357331 6.776773 16 C 4.710880 6.426915 1.304377 8.888129 5.981954 17 C 6.029085 8.036075 2.305424 7.756023 7.344856 18 C 5.241624 7.365614 1.377539 6.858435 6.547528 19 C 8.243688 10.390691 6.482214 1.162477 9.104973 20 C 5.630094 7.867041 2.461139 5.389751 6.853900 21 C 6.547242 8.798876 3.730684 4.829850 7.727612 22 C 7.270395 9.521144 4.875020 3.508333 8.343527 23 C 7.190217 9.401461 5.085707 2.591207 8.170276 24 C 6.363345 8.532839 4.248316 3.508909 7.344908 25 C 5.530705 7.726816 2.867743 4.831016 6.645558 26 C 4.018167 4.363531 4.421576 11.335377 4.647597 27 C 4.390436 4.473142 5.177655 11.501119 4.770109 28 C 5.474487 5.047085 6.526914 12.814301 5.615469 29 C 6.166155 5.501399 7.202037 13.905315 6.288090 30 C 5.907750 5.408290 6.683561 13.778332 6.195120 31 C 4.902529 4.858816 5.358722 12.559632 5.424308 32 H 2.100207 2.150286 6.356849 9.657851 1.081900 33 H 3.230217 2.148920 6.155738 12.279056 3.145710 34 H 3.253574 5.037707 1.905908 8.155896 4.394455 35 H 5.082960 6.123493 3.320574 10.941018 6.138317 36 H 6.899012 8.925767 3.349423 7.712839 8.199085 37 H 6.919403 9.124833 4.072015 5.633691 8.124134 38 H 8.103733 10.335353 5.833613 3.490922 9.145635 39 H 6.619647 8.676658 4.888210 3.492334 7.480599 40 H 5.115262 7.205682 2.520770 5.645366 6.206716 41 H 4.181983 4.544842 4.920314 10.692510 4.576239 42 H 7.113417 6.226748 8.275374 14.906758 7.112715 43 H 6.704630 6.077819 7.445166 14.691804 6.963948 44 H 3.259581 3.955573 4.080080 10.965182 4.116275 45 H 2.520681 4.186070 2.760383 9.208951 3.749308 46 H 5.634806 6.959347 2.985567 9.629307 6.662749 47 H 6.634123 7.914808 3.468628 10.540037 7.738634 48 H 6.076919 6.932237 4.175812 11.318467 6.976688 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787472 2.541645 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532917 0.000000 16 C 5.445170 2.965563 2.519001 1.503242 2.479219 17 C 7.206951 4.782689 4.811628 3.912249 4.669273 18 C 6.669373 4.379715 4.263887 3.667465 4.342960 19 C 10.374389 8.959083 8.918762 8.913597 9.256466 20 C 7.386081 5.359533 5.276004 4.929745 5.473945 21 C 8.379297 6.405323 6.522829 6.142211 6.763202 22 C 9.258758 7.483791 7.588416 7.339771 7.878751 23 C 9.256615 7.670925 7.620006 7.537295 7.927651 24 C 8.367728 6.824738 6.587858 6.593393 6.867905 25 C 7.390103 5.626449 5.332704 5.231834 5.558176 26 C 3.299728 2.514494 1.523586 2.534746 2.994847 27 C 3.723948 3.582616 2.532694 3.619726 3.661324 28 C 4.385314 4.722784 3.806957 4.766754 4.653925 29 C 4.687413 5.081933 4.350877 5.121834 5.093115 30 C 4.351678 4.392881 3.848360 4.420315 4.634224 31 C 3.660685 3.108404 2.562016 3.123684 3.613645 32 H 3.130592 4.456936 5.211547 6.628215 7.627508 33 H 1.081162 2.855929 3.585436 4.860586 5.904307 34 H 4.396956 2.661719 1.921873 2.470148 3.062148 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125462 5.740520 5.870914 4.948539 5.668867 37 H 8.625054 6.561774 6.816818 6.309119 7.040337 38 H 10.098432 8.346796 8.551268 8.271040 8.857034 39 H 8.614870 7.279933 6.928081 7.069147 7.210624 40 H 6.837015 5.136378 4.614061 4.607228 4.787253 41 H 4.018402 3.823965 2.724617 3.859937 3.813272 42 H 5.519594 6.129934 5.434742 6.172662 6.057209 43 H 4.997021 5.073687 4.697672 5.095517 5.347398 44 H 2.719040 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732522 4.175741 46 H 6.068619 4.220158 2.782993 2.168397 1.092503 47 H 6.834472 4.707062 3.511152 2.170152 1.092914 48 H 5.862966 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772238 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762391 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749224 10.281071 6.755797 27 C 4.868264 7.229990 6.544776 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846483 8.739527 29 C 6.573671 8.983920 8.545632 12.897839 9.538790 30 C 5.869168 8.214629 7.958927 12.719612 9.088173 31 C 4.527882 6.852951 6.606898 11.479987 7.760441 32 H 6.768064 7.946516 7.060668 8.903978 7.156913 33 H 5.721276 7.616412 7.214048 11.287647 8.079035 34 H 2.423392 4.170881 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737575 2.728296 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673954 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407299 40 H 3.779787 4.033565 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622204 13.915275 10.609182 43 H 6.515033 8.776670 8.662087 13.614937 9.866105 44 H 3.376791 5.133223 5.001448 9.872542 6.121819 45 H 2.554160 3.920930 3.532023 8.118901 4.475613 46 H 2.763856 4.791735 4.182525 8.565538 5.078163 47 H 2.689344 4.480400 4.393033 9.430200 5.579033 48 H 3.434342 5.703700 5.399234 10.233815 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029983 9.070176 9.021978 7.912648 6.702644 27 C 8.693305 9.599902 9.351899 8.128962 7.045065 28 C 10.076066 10.982809 10.710407 9.465643 8.406341 29 C 10.839054 11.845446 11.699285 10.509176 9.368524 30 C 10.323049 11.429463 11.446217 10.350778 9.121015 31 C 8.969695 10.100017 10.178273 9.135255 7.873623 32 H 7.940009 8.388798 8.111197 7.339615 6.831257 33 H 9.098664 10.063232 10.119461 9.214468 8.156667 34 H 5.101067 5.995396 5.840150 4.722256 3.528109 35 H 6.800791 8.069977 8.397428 7.540840 6.166309 36 H 2.928296 4.248916 5.272145 5.287052 4.290780 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244147 9.036090 8.656838 7.381832 6.399261 42 H 11.916344 12.911686 12.736608 11.525921 10.407268 43 H 11.054629 12.213245 12.312956 11.263367 10.000965 44 H 7.088626 8.245718 8.555098 7.776983 6.541137 45 H 5.419239 6.517932 6.812282 6.091310 4.901679 46 H 6.433253 7.420246 7.299553 6.144491 4.914647 47 H 6.774073 7.930420 8.086451 7.124092 5.812642 48 H 7.825999 8.928267 8.927692 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617052 5.600409 6.418127 7.181262 7.194990 33 H 3.148052 3.671413 4.080014 4.070452 3.593778 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762247 4.039791 4.996888 5.053579 4.100512 36 H 7.294820 8.306244 9.593929 10.024525 9.210551 37 H 8.335435 9.139996 10.509791 11.159163 10.518702 38 H 10.049589 10.624885 12.010003 12.843263 12.381172 39 H 8.134139 8.165345 9.447629 10.583625 10.567290 40 H 5.881407 6.107215 7.446028 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459951 4.486554 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732515 5.438064 5.221076 47 H 4.004029 4.723068 5.635208 5.956307 5.402181 48 H 2.662845 3.187457 3.923790 4.232182 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462241 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025822 4.972435 0.000000 35 H 2.829446 7.117592 4.766477 3.474617 0.000000 36 H 7.850859 8.751725 8.539437 5.213480 5.205136 37 H 9.141924 8.403178 9.278340 5.631116 6.814871 38 H 11.035661 9.149034 10.906029 7.020030 8.938919 39 H 9.429273 7.385823 9.487558 5.010214 8.078593 40 H 7.113811 6.459288 7.565803 2.740124 5.624285 41 H 3.368892 5.262527 4.235298 3.170664 4.520358 42 H 3.389605 7.961196 4.837426 6.929718 6.060474 43 H 2.135752 7.984401 4.096577 6.552621 4.572642 44 H 2.806452 5.153991 2.676921 3.641783 2.556998 45 H 4.104404 4.599015 3.786423 2.555019 3.024800 46 H 4.246088 7.405780 6.245020 2.639538 3.062179 47 H 4.424392 8.587177 6.821991 3.871031 2.512281 48 H 3.062548 7.870442 5.725251 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707953 2.456671 0.000000 39 H 6.301626 4.959089 4.305484 0.000000 40 H 4.763442 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801697 10.082841 7.316280 5.416273 42 H 11.087529 12.242292 13.914807 11.558850 9.475859 43 H 9.723423 11.167092 13.133727 11.532096 9.223466 44 H 6.023892 7.103654 9.055055 8.290372 6.096580 45 H 4.826077 5.525840 7.338621 6.660671 4.587155 46 H 5.803140 6.868304 8.444936 6.372306 4.036961 47 H 5.371103 6.958245 8.858599 7.544067 5.157584 48 H 6.700431 8.105745 9.917380 8.081584 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490524 6.393230 6.056355 4.762130 4.403986 47 H 4.891516 6.870274 5.982080 4.903899 4.822651 48 H 3.550609 5.129081 4.542024 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598930978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000598 0.000000215 2 9 0.000000321 0.000001057 0.000000629 3 9 -0.000000321 0.000000494 -0.000000043 4 8 -0.000000105 -0.000000007 -0.000000071 5 7 0.000000581 -0.000000077 0.000000424 6 7 0.000000630 -0.000000512 0.000000263 7 7 0.000000926 -0.000000364 0.000000478 8 7 -0.000000210 -0.000000015 -0.000000152 9 7 -0.000000503 -0.000002004 -0.000001163 10 6 0.000000811 -0.000000727 0.000000366 11 6 0.000000887 -0.000000145 0.000000581 12 6 0.000000449 0.000000124 0.000000374 13 6 0.000000013 0.000000367 0.000000136 14 6 -0.000000127 0.000000630 0.000000141 15 6 -0.000000553 0.000000760 -0.000000099 16 6 -0.000000102 0.000000315 0.000000112 17 6 -0.000000045 0.000000195 0.000000057 18 6 -0.000000144 -0.000000112 -0.000000264 19 6 -0.000000213 -0.000001824 -0.000000782 20 6 -0.000000216 -0.000000502 -0.000000383 21 6 -0.000000098 -0.000000794 -0.000000343 22 6 -0.000000227 -0.000001058 -0.000000512 23 6 -0.000000420 -0.000001263 -0.000000835 24 6 -0.000000443 -0.000001137 -0.000000836 25 6 -0.000000359 -0.000000682 -0.000000555 26 6 0.000000023 0.000000555 0.000000229 27 6 -0.000000159 0.000000422 0.000000073 28 6 -0.000000151 0.000000627 0.000000112 29 6 -0.000000041 0.000000985 0.000000364 30 6 0.000000136 0.000001119 0.000000537 31 6 0.000000153 0.000000931 0.000000477 32 1 0.000000900 -0.000001014 0.000000257 33 1 0.000000820 0.000000249 0.000000695 34 1 -0.000000144 -0.000000102 -0.000000171 35 1 -0.000000011 0.000000882 0.000000339 36 1 -0.000000041 0.000000156 0.000000046 37 1 0.000000045 -0.000000568 -0.000000177 38 1 -0.000000047 -0.000001255 -0.000000527 39 1 -0.000000575 -0.000001304 -0.000000914 40 1 -0.000000474 -0.000000615 -0.000000569 41 1 -0.000000247 0.000000149 -0.000000125 42 1 -0.000000046 0.000001141 0.000000406 43 1 0.000000251 0.000001396 0.000000719 44 1 0.000000591 0.000000453 0.000000601 45 1 0.000000465 -0.000000015 0.000000331 46 1 -0.000000689 0.000000543 -0.000000296 47 1 -0.000000678 0.000000972 -0.000000113 48 1 -0.000000571 0.000000978 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 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 0.000000190 RMS 0.000000027 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= 5.91D-12 DEPred=-1.25D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 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 0.00293 0.00323 0.00411 0.00645 Eigenvalues --- 0.00806 0.00960 0.01133 0.01384 0.01636 Eigenvalues --- 0.01806 0.01921 0.02049 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02423 Eigenvalues --- 0.02496 0.02514 0.03253 0.04650 0.04682 Eigenvalues --- 0.04950 0.05135 0.05465 0.05553 0.05596 Eigenvalues --- 0.05807 0.05965 0.06744 0.06879 0.07295 Eigenvalues --- 0.07445 0.08573 0.08607 0.09826 0.12740 Eigenvalues --- 0.15015 0.15596 0.15777 0.15859 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16019 0.16079 0.16167 0.16846 0.18343 Eigenvalues --- 0.18990 0.19403 0.20757 0.22021 0.22189 Eigenvalues --- 0.22447 0.22933 0.23271 0.23406 0.23986 Eigenvalues --- 0.24445 0.24686 0.24854 0.24924 0.25004 Eigenvalues --- 0.25130 0.25351 0.25809 0.26079 0.27427 Eigenvalues --- 0.27773 0.29530 0.29814 0.30685 0.31437 Eigenvalues --- 0.32837 0.33639 0.34456 0.34508 0.34547 Eigenvalues --- 0.34669 0.34699 0.34819 0.35337 0.35419 Eigenvalues --- 0.35420 0.35468 0.35494 0.35495 0.35661 Eigenvalues --- 0.35782 0.35955 0.35994 0.36595 0.36875 Eigenvalues --- 0.40294 0.40376 0.41066 0.41996 0.42450 Eigenvalues --- 0.43010 0.44547 0.45515 0.45998 0.46746 Eigenvalues --- 0.46860 0.46959 0.47586 0.47788 0.48105 Eigenvalues --- 0.48532 0.49003 0.49322 0.51199 0.51966 Eigenvalues --- 0.52534 0.53977 0.54413 0.56535 0.59603 Eigenvalues --- 0.63060 0.68215 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.00502197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78728310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23720 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 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2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.230731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976611 6.695388 2 9 0 -1.994764 10.815126 2.800207 3 9 0 2.387004 9.360158 -0.036052 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111816 11.204080 5.090520 6 7 0 2.122452 10.931597 5.940774 7 7 0 2.691236 12.623092 4.552823 8 7 0 -0.489714 7.380865 6.490452 9 7 0 3.765517 4.212381 11.970403 10 6 0 3.042667 11.807311 5.578968 11 6 0 1.467943 12.209529 4.271987 12 6 0 -0.110356 10.433926 5.116189 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352894 8.342836 4.379034 15 6 0 -1.366120 7.118930 3.456150 16 6 0 -1.476020 7.894190 5.808472 17 6 0 -2.183960 7.277358 8.050515 18 6 0 -0.864688 7.031798 7.769186 19 6 0 2.980421 4.692451 11.260116 20 6 0 0.122881 6.437197 8.679384 21 6 0 -0.115373 6.360324 10.059258 22 6 0 0.815474 5.786682 10.908697 23 6 0 2.015177 5.282151 10.387288 24 6 0 2.268688 5.360165 9.011596 25 6 0 1.328057 5.933171 8.170879 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185382 9.289439 1.978300 28 6 0 1.299926 9.719925 0.665797 29 6 0 0.336119 10.505732 0.054416 30 6 0 -0.782372 10.869070 0.796878 31 6 0 -0.895017 10.438600 2.108455 32 1 0 4.000051 11.862265 6.079870 33 1 0 0.813305 12.606025 3.508343 34 1 0 0.898011 7.979855 5.329453 35 1 0 -2.211512 8.977292 4.142464 36 1 0 -2.733955 7.070006 8.957309 37 1 0 -1.029255 6.767018 10.479613 38 1 0 0.623760 5.734180 11.974945 39 1 0 3.197071 4.969522 8.608855 40 1 0 1.518908 5.987271 7.104947 41 1 0 1.958310 8.675432 2.423417 42 1 0 0.459688 10.823448 -0.974739 43 1 0 -1.569164 11.481949 0.371105 44 1 0 -0.941536 11.084417 4.839192 45 1 0 -0.251354 10.109625 6.148703 46 1 0 -0.485223 6.498880 3.638142 47 1 0 -2.260574 6.517133 3.635741 48 1 0 -1.365650 7.427273 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441358 3.879131 5.595346 2.844238 0.000000 6 N 5.931131 5.179595 6.185617 3.081490 1.348542 7 N 7.626765 5.319681 5.638889 4.495594 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375120 9 N 9.342812 12.683438 13.136015 9.004239 10.161633 10 C 7.211555 5.837950 6.160106 4.060439 2.081023 11 C 6.590666 4.012585 5.246217 3.808530 1.344526 12 C 4.083910 3.009997 5.825408 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712553 3.806221 5.595044 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333824 9.519681 4.973114 5.919700 18 C 2.540641 6.346763 8.770205 4.068423 5.337580 19 C 8.183174 11.567613 12.236954 7.970272 9.162800 20 C 3.979680 7.629902 9.467248 4.744795 6.048232 21 C 4.695257 8.721880 10.824795 6.068980 7.046724 22 C 6.069254 9.946371 11.620110 6.954981 7.955325 23 C 6.759236 10.210644 11.198858 6.757185 7.996315 24 C 6.292591 9.301343 9.893123 5.599212 7.131938 25 C 4.977814 7.982402 8.956524 4.461239 6.108834 26 C 5.260863 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945795 5.143125 30 C 6.922453 2.342249 3.607704 4.795986 4.704843 31 C 5.602147 1.352677 4.066154 3.684582 3.675058 32 H 7.998870 6.913068 6.801983 4.784001 3.123128 33 H 6.772033 3.405001 5.057165 4.299343 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240128 35 H 2.843546 2.286102 6.225185 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036867 6.843433 37 H 4.419115 8.734567 11.356690 6.573196 7.301645 38 H 6.765922 10.809648 12.669680 7.977290 8.806435 39 H 7.118195 9.739950 9.729765 5.786037 7.456318 40 H 4.921993 7.361036 7.945050 3.610186 5.607025 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364162 2.554668 4.507664 5.765397 5.434864 44 H 4.146836 2.310685 6.149817 3.359343 2.072134 45 H 3.494237 3.840526 6.765635 2.719265 2.043480 46 H 4.204424 4.648744 5.471407 2.622320 5.176760 47 H 3.462226 4.386515 6.569995 3.940022 5.954566 48 H 4.608837 3.468041 4.877593 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176272 11.265640 7.627330 0.000000 10 C 1.320823 1.357194 5.736021 9.952684 0.000000 11 C 2.201441 1.321495 5.663038 11.335733 2.085602 12 C 2.431677 3.599826 3.369524 10.035451 3.470145 13 C 3.293655 4.409073 2.965409 10.001797 4.286425 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734102 6.925362 3.169177 10.357328 6.776775 16 C 4.710875 6.426912 1.304377 8.888129 5.981949 17 C 6.029068 8.036060 2.305424 7.756023 7.344838 18 C 5.241615 7.365607 1.377539 6.858436 6.547519 19 C 8.243691 10.390692 6.482214 1.162477 9.104974 20 C 5.630089 7.867036 2.461139 5.389751 6.853894 21 C 6.547237 8.798872 3.730685 4.829850 7.727605 22 C 7.270392 9.521141 4.875020 3.508333 8.343523 23 C 7.190218 9.401460 5.085707 2.591207 8.170275 24 C 6.363348 8.532838 4.248315 3.508909 7.344908 25 C 5.530705 7.726813 2.867742 4.831016 6.645556 26 C 4.018172 4.363534 4.421577 11.335379 4.647603 27 C 4.390443 4.473143 5.177655 11.501120 4.770115 28 C 5.474494 5.047088 6.526915 12.814301 5.615477 29 C 6.166162 5.501405 7.202038 13.905315 6.288098 30 C 5.907756 5.408297 6.683562 13.778334 6.195128 31 C 4.902534 4.858822 5.358723 12.559635 5.424314 32 H 2.100207 2.150286 6.356848 9.657852 1.081900 33 H 3.230217 2.148920 6.155740 12.279059 3.145710 34 H 3.253575 5.037704 1.905909 8.155898 4.394454 35 H 5.082959 6.123495 3.320575 10.941019 6.138318 36 H 6.898990 8.925748 3.349423 7.712840 8.199062 37 H 6.919395 9.124829 4.072017 5.633691 8.124126 38 H 8.103730 10.335350 5.833615 3.490922 9.145630 39 H 6.619653 8.676659 4.888209 3.492334 7.480603 40 H 5.115264 7.205679 2.520768 5.645366 6.206715 41 H 4.181988 4.544841 4.920314 10.692510 4.576243 42 H 7.113425 6.226754 8.275374 14.906758 7.112724 43 H 6.704636 6.077827 7.445167 14.691807 6.963956 44 H 3.259580 3.955574 4.080085 10.965191 4.116275 45 H 2.520680 4.186070 2.760388 9.208960 3.749307 46 H 5.634809 6.959347 2.985564 9.629302 6.662751 47 H 6.634123 7.914809 3.468624 10.540031 7.738635 48 H 6.076923 6.932240 4.175810 11.318463 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206940 4.782680 4.811624 3.912249 4.669277 18 C 6.669368 4.379713 4.263887 3.667465 4.342960 19 C 10.374391 8.959089 8.918765 8.913597 9.256462 20 C 7.386079 5.359534 5.276004 4.929745 5.473943 21 C 8.379296 6.405325 6.522830 6.142211 6.763201 22 C 9.258758 7.483795 7.588417 7.339771 7.878749 23 C 9.256616 7.670930 7.620008 7.537295 7.927648 24 C 8.367729 6.824742 6.587859 6.593392 6.867901 25 C 7.390102 5.626452 5.332705 5.231833 5.558173 26 C 3.299729 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385313 4.722784 3.806957 4.766755 4.653928 29 C 4.687414 5.081932 4.350877 5.121835 5.093117 30 C 4.351681 4.392881 3.848360 4.420316 4.634225 31 C 3.660688 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211550 6.628216 7.627511 33 H 1.081163 2.855929 3.585433 4.860586 5.904306 34 H 4.396954 2.661720 1.921873 2.470147 3.062147 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125447 5.740509 5.870910 4.948539 5.668873 37 H 8.625053 6.561776 6.816820 6.309121 7.040337 38 H 10.098433 8.346800 8.551270 8.271040 8.857032 39 H 8.614872 7.279939 6.928083 7.069145 7.210620 40 H 6.837013 5.136380 4.614061 4.607226 4.787249 41 H 4.018397 3.823964 2.724617 3.859938 3.813275 42 H 5.519595 6.129933 5.434742 6.172663 6.057211 43 H 4.997026 5.073687 4.697672 5.095517 5.347398 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176351 2.732519 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240626 5.749223 10.281073 6.755797 27 C 4.868264 7.229988 6.544776 10.512210 7.359941 28 C 6.122605 8.522773 7.897450 11.846483 8.739526 29 C 6.573671 8.983918 8.545632 12.897840 9.538790 30 C 5.869168 8.214627 7.958927 12.719614 9.088173 31 C 4.527882 6.852949 6.606898 11.479989 7.760442 32 H 6.768059 7.946497 7.060658 8.903978 7.156905 33 H 5.721275 7.616405 7.214046 11.287650 8.079034 34 H 2.423391 4.170879 3.155664 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673955 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746594 6.893157 42 H 7.638028 10.050813 9.622204 13.915276 10.609182 43 H 6.515033 8.776668 8.662086 13.614939 9.866106 44 H 3.376792 5.133217 5.001449 9.872550 6.121823 45 H 2.554157 3.920918 3.532020 8.118909 4.475615 46 H 2.763857 4.791740 4.182526 8.565533 5.078161 47 H 2.689344 4.480406 4.393034 9.430195 5.579031 48 H 3.434342 5.703704 5.399234 10.233812 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029984 9.070178 9.021979 7.912649 6.702644 27 C 8.693306 9.599902 9.351898 8.128961 7.045064 28 C 10.076066 10.982809 10.710407 9.465642 8.406340 29 C 10.839055 11.845447 11.699285 10.509175 9.368523 30 C 10.323050 11.429465 11.446219 10.350778 9.121014 31 C 8.969696 10.100019 10.178275 9.135256 7.873623 32 H 7.940000 8.388790 8.111194 7.339614 6.831254 33 H 9.098666 10.063234 10.119462 9.214469 8.156666 34 H 5.101067 5.995397 5.840151 4.722257 3.528110 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928294 4.248915 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244147 9.036090 8.656837 7.381832 6.399260 42 H 11.916345 12.911686 12.736608 11.525921 10.407267 43 H 11.054631 12.213247 12.312958 11.263368 10.000965 44 H 7.088631 8.245724 8.555105 7.776989 6.541141 45 H 5.419243 6.517937 6.812288 6.091317 4.901684 46 H 6.433251 7.420243 7.299549 6.144487 4.914643 47 H 6.774072 7.930417 8.086447 7.124087 5.812638 48 H 7.825998 8.928266 8.927689 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600417 6.418138 7.181273 7.195000 33 H 3.148049 3.671405 4.080006 4.070448 3.593778 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100513 36 H 7.294817 8.306242 9.593928 10.024523 9.210549 37 H 8.335437 9.139997 10.509792 11.159164 10.518704 38 H 10.049590 10.624886 12.010004 12.843264 12.381174 39 H 8.134139 8.165344 9.447628 10.583624 10.567290 40 H 5.881407 6.107214 7.446026 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986116 4.051174 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321368 3.651468 4.732517 5.438065 5.221076 47 H 4.004030 4.723071 5.635211 5.956309 5.402183 48 H 2.662846 3.187461 3.923793 4.232185 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025822 4.972431 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850855 8.751699 8.539426 5.213477 5.205135 37 H 9.141927 8.403166 9.278342 5.631117 6.814874 38 H 11.035664 9.149025 10.906032 7.020031 8.938921 39 H 9.429274 7.385827 9.487558 5.010215 8.078592 40 H 7.113810 6.459288 7.565801 2.740124 5.624283 41 H 3.368893 5.262534 4.235288 3.170663 4.520359 42 H 3.389605 7.961208 4.837422 6.929718 6.060476 43 H 2.135752 7.984410 4.096580 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641785 2.556999 45 H 4.104404 4.599014 3.786424 2.555021 3.024796 46 H 4.246088 7.405783 6.245018 2.639537 3.062179 47 H 4.424393 8.587178 6.821991 3.871030 2.512281 48 H 3.062548 7.870447 5.725251 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801697 10.082840 7.316279 5.416272 42 H 11.087528 12.242294 13.914808 11.558849 9.475858 43 H 9.723420 11.167095 13.133730 11.532096 9.223465 44 H 6.023882 7.103659 9.055062 8.290378 6.096583 45 H 4.826061 5.525843 7.338626 6.660679 4.587159 46 H 5.803148 6.868304 8.444933 6.372301 4.036957 47 H 5.371112 6.958245 8.858596 7.544061 5.157580 48 H 6.700437 8.105746 9.917379 8.081580 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986094 4.529432 0.000000 45 H 4.562595 7.194341 6.082807 1.772397 0.000000 46 H 3.490528 6.393232 6.056355 4.762131 4.403986 47 H 4.891519 6.870276 5.982081 4.903900 4.822649 48 H 3.550613 5.129084 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599550784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000008 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3098. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000582 0.000000192 2 9 0.000000343 0.000001062 0.000000634 3 9 -0.000000294 0.000000466 -0.000000070 4 8 -0.000000150 -0.000000007 -0.000000057 5 7 0.000000741 -0.000000152 0.000000532 6 7 0.000000533 -0.000000464 0.000000135 7 7 0.000001059 -0.000000291 0.000000438 8 7 -0.000000239 0.000000036 -0.000000066 9 7 -0.000000501 -0.000002001 -0.000001163 10 6 0.000000824 -0.000000835 0.000000444 11 6 0.000000600 -0.000000201 0.000000585 12 6 0.000000461 0.000000230 0.000000364 13 6 0.000000090 0.000000396 0.000000149 14 6 -0.000000196 0.000000547 0.000000127 15 6 -0.000000536 0.000000825 -0.000000101 16 6 -0.000000062 0.000000444 0.000000149 17 6 -0.000000053 0.000000131 0.000000052 18 6 -0.000000048 -0.000000080 -0.000000321 19 6 -0.000000130 -0.000001871 -0.000000720 20 6 -0.000000229 -0.000000543 -0.000000380 21 6 -0.000000100 -0.000000716 -0.000000359 22 6 -0.000000293 -0.000001068 -0.000000459 23 6 -0.000000458 -0.000001240 -0.000000847 24 6 -0.000000408 -0.000001100 -0.000000932 25 6 -0.000000426 -0.000000727 -0.000000585 26 6 0.000000021 0.000000546 0.000000207 27 6 -0.000000195 0.000000427 0.000000098 28 6 -0.000000180 0.000000647 0.000000124 29 6 -0.000000018 0.000000981 0.000000345 30 6 0.000000109 0.000001140 0.000000575 31 6 0.000000173 0.000000885 0.000000474 32 1 0.000000924 -0.000001021 0.000000244 33 1 0.000000840 0.000000263 0.000000694 34 1 -0.000000129 -0.000000133 -0.000000161 35 1 -0.000000005 0.000000867 0.000000324 36 1 -0.000000060 0.000000098 0.000000034 37 1 0.000000047 -0.000000592 -0.000000189 38 1 -0.000000054 -0.000001273 -0.000000522 39 1 -0.000000554 -0.000001289 -0.000000902 40 1 -0.000000465 -0.000000591 -0.000000547 41 1 -0.000000265 0.000000142 -0.000000135 42 1 -0.000000046 0.000001141 0.000000397 43 1 0.000000249 0.000001407 0.000000714 44 1 0.000000586 0.000000402 0.000000638 45 1 0.000000477 0.000000053 0.000000297 46 1 -0.000000676 0.000000535 -0.000000290 47 1 -0.000000673 0.000000973 -0.000000119 48 1 -0.000000568 0.000000970 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 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 0.000000303 RMS 0.000000046 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= 1.82D-12 DEPred=-2.23D-12 R=-8.15D-01 Trust test=-8.15D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 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 --- 0.00178 0.00295 0.00323 0.00413 0.00662 Eigenvalues --- 0.00814 0.00952 0.01128 0.01387 0.01635 Eigenvalues --- 0.01806 0.01923 0.02050 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02296 0.02420 Eigenvalues --- 0.02496 0.02515 0.03248 0.04644 0.04682 Eigenvalues --- 0.04925 0.05136 0.05463 0.05554 0.05594 Eigenvalues --- 0.05803 0.05951 0.06745 0.06867 0.07291 Eigenvalues --- 0.07444 0.08580 0.08613 0.09822 0.12743 Eigenvalues --- 0.15065 0.15592 0.15775 0.15854 0.15959 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16019 0.16079 0.16170 0.16873 0.18287 Eigenvalues --- 0.18988 0.19383 0.20747 0.22019 0.22093 Eigenvalues --- 0.22390 0.22928 0.23274 0.23405 0.23990 Eigenvalues --- 0.24412 0.24677 0.24850 0.24925 0.25005 Eigenvalues --- 0.25130 0.25348 0.25810 0.26068 0.27444 Eigenvalues --- 0.27781 0.29533 0.29823 0.30684 0.31436 Eigenvalues --- 0.32840 0.33635 0.34453 0.34508 0.34544 Eigenvalues --- 0.34645 0.34701 0.34818 0.35337 0.35419 Eigenvalues --- 0.35420 0.35468 0.35494 0.35495 0.35661 Eigenvalues --- 0.35781 0.35955 0.35989 0.36595 0.36885 Eigenvalues --- 0.40282 0.40374 0.41136 0.42011 0.42447 Eigenvalues --- 0.43016 0.44519 0.45521 0.45901 0.46723 Eigenvalues --- 0.46870 0.46959 0.47596 0.47788 0.48104 Eigenvalues --- 0.48521 0.49029 0.49301 0.51138 0.51940 Eigenvalues --- 0.52512 0.53972 0.54404 0.56542 0.59614 Eigenvalues --- 0.63068 0.68191 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.18022323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77820297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 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-0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.505211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964496 7.976580 6.695377 2 9 0 -1.994759 10.815141 2.800218 3 9 0 2.386988 9.360150 -0.036061 4 8 0 1.081035 8.426388 4.479606 5 7 0 1.111827 11.204069 5.090523 6 7 0 2.122463 10.931578 5.940775 7 7 0 2.691259 12.623067 4.552822 8 7 0 -0.489716 7.380870 6.490452 9 7 0 3.765528 4.212424 11.970416 10 6 0 3.042685 11.807284 5.578966 11 6 0 1.467961 12.209514 4.271989 12 6 0 -0.110349 10.433923 5.116193 13 6 0 -0.055257 9.193680 4.184244 14 6 0 -1.352898 8.342840 4.379033 15 6 0 -1.366130 7.118937 3.456144 16 6 0 -1.476025 7.894187 5.808470 17 6 0 -2.183971 7.277328 8.050503 18 6 0 -0.864693 7.031788 7.769181 19 6 0 2.980429 4.692484 11.260125 20 6 0 0.122878 6.437197 8.679382 21 6 0 -0.115387 6.360308 10.059254 22 6 0 0.815464 5.786676 10.908696 23 6 0 2.015181 5.282173 10.387294 24 6 0 2.268703 5.360203 9.011605 25 6 0 1.328068 5.933197 8.170884 26 6 0 0.068977 9.646649 2.734865 27 6 0 1.185373 9.289435 1.978296 28 6 0 1.299915 9.719923 0.665793 29 6 0 0.336112 10.505739 0.054419 30 6 0 -0.782374 10.869083 0.796885 31 6 0 -0.895017 10.438610 2.108461 32 1 0 4.000071 11.862229 6.079866 33 1 0 0.813325 12.606016 3.508346 34 1 0 0.898009 7.979850 5.329449 35 1 0 -2.211514 8.977300 4.142467 36 1 0 -2.733969 7.069961 8.957292 37 1 0 -1.029280 6.766981 10.479604 38 1 0 0.623741 5.734162 11.974942 39 1 0 3.197097 4.969581 8.608869 40 1 0 1.518928 5.987310 7.104954 41 1 0 1.958298 8.675421 2.423409 42 1 0 0.459680 10.823457 -0.974737 43 1 0 -1.569163 11.481969 0.371116 44 1 0 -0.941526 11.084418 4.839201 45 1 0 -0.251345 10.109619 6.148706 46 1 0 -0.485235 6.498884 3.638131 47 1 0 -2.260586 6.517142 3.635735 48 1 0 -1.365662 7.427284 2.407805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634468 4.241108 4.792564 0.000000 5 N 5.441383 3.879129 5.595350 2.844236 0.000000 6 N 5.931154 5.179593 6.185623 3.081487 1.348542 7 N 7.626791 5.319679 5.638888 4.495586 2.190270 8 N 2.553703 5.260912 7.401915 2.757512 4.375110 9 N 9.342812 12.683427 13.136017 9.004235 10.161602 10 C 7.211579 5.837948 6.160108 4.060433 2.081023 11 C 6.590691 4.012582 5.246216 3.808524 1.344526 12 C 4.083933 3.009995 5.825410 2.419676 1.444818 13 C 4.031227 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874923 2.437443 3.842879 15 C 3.712540 3.806223 5.595036 2.957283 5.049729 16 C 1.734629 4.225001 7.157545 2.930473 4.262363 17 C 1.713050 6.333831 9.519681 4.973119 5.919718 18 C 2.540641 6.346763 8.770205 4.068424 5.337580 19 C 8.183175 11.567604 12.236956 7.970269 9.162772 20 C 3.979680 7.629899 9.467249 4.744794 6.048223 21 C 4.695255 8.721879 10.824801 6.068986 7.046727 22 C 6.069253 9.946368 11.620116 6.954985 7.955319 23 C 6.759236 10.210636 11.198860 6.757182 7.996292 24 C 6.292592 9.301333 9.893120 5.599202 7.131901 25 C 4.977815 7.982394 8.956520 4.461229 6.108802 26 C 5.260869 2.372478 3.623988 2.357417 3.010352 27 C 6.418400 3.621681 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835368 3.614983 2.350884 4.945795 5.143126 30 C 6.922459 2.342249 3.607705 4.795986 4.704843 31 C 5.602154 1.352677 4.066154 3.684582 3.675057 32 H 7.998894 6.913066 6.801985 4.783995 3.123128 33 H 6.772058 3.404998 5.057162 4.299337 2.134911 34 H 4.096915 4.775353 5.736810 0.977307 3.240122 35 H 2.843549 2.286105 6.225182 3.355301 4.111193 36 H 2.447726 7.244471 10.599508 6.036873 6.843456 37 H 4.419113 8.734570 11.356699 6.573206 7.301663 38 H 6.765921 10.809646 12.669689 7.977297 8.806437 39 H 7.118196 9.739937 9.729757 5.786022 7.456269 40 H 4.921995 7.361026 7.945040 3.610167 5.606981 41 H 6.555302 4.510770 2.588748 2.249345 3.771482 42 H 8.869066 4.502735 2.595554 5.990148 6.112082 43 H 7.364168 2.554668 4.507664 5.765397 5.434864 44 H 4.146860 2.310684 6.149820 3.359343 2.072134 45 H 3.494265 3.840525 6.765637 2.719264 2.043480 46 H 4.204411 4.648745 5.471397 2.622318 5.176757 47 H 3.462204 4.386518 6.569986 3.940021 5.954566 48 H 4.608825 3.468044 4.877585 3.358109 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430680 0.000000 9 N 9.176234 11.265598 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952639 0.000000 11 C 2.201441 1.321496 5.663028 11.335699 2.085602 12 C 2.431676 3.599826 3.369516 10.035430 3.470145 13 C 3.293654 4.409070 2.965405 10.001789 4.286422 14 C 4.606380 5.891159 2.475592 10.044288 5.723929 15 C 5.734100 6.925356 3.169185 10.357344 6.776770 16 C 4.710877 6.426913 1.304377 8.888130 5.981950 17 C 6.029085 8.036079 2.305424 7.756023 7.344857 18 C 5.241615 7.365607 1.377539 6.858436 6.547518 19 C 8.243657 10.390654 6.482215 1.162477 9.104933 20 C 5.630077 7.867025 2.461139 5.389752 6.853881 21 C 6.547240 8.798876 3.730686 4.829850 7.727609 22 C 7.270385 9.521134 4.875021 3.508333 8.343515 23 C 7.190189 9.401430 5.085707 2.591207 8.170242 24 C 6.363301 8.532790 4.248315 3.508910 7.344856 25 C 5.530665 7.726773 2.867742 4.831017 6.645512 26 C 4.018172 4.363530 4.421575 11.335374 4.647601 27 C 4.390446 4.473140 5.177653 11.501118 4.770115 28 C 5.474498 5.047086 6.526913 12.814301 5.615478 29 C 6.166164 5.501402 7.202036 13.905313 6.288099 30 C 5.907757 5.408294 6.683561 13.778328 6.195127 31 C 4.902534 4.858819 5.358721 12.559628 5.424313 32 H 2.100207 2.150286 6.356834 9.657801 1.081900 33 H 3.230216 2.148920 6.155730 12.279028 3.145710 34 H 3.253568 5.037694 1.905908 8.155894 4.394444 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.899014 8.925774 3.349423 7.712840 8.199088 37 H 6.919416 9.124851 4.072017 5.633691 8.124149 38 H 8.103732 10.335353 5.833615 3.490922 9.145633 39 H 6.619590 8.676592 4.888210 3.492335 7.480530 40 H 5.115208 7.205624 2.520768 5.645366 6.206655 41 H 4.181993 4.544837 4.920312 10.692511 4.576244 42 H 7.113427 6.226752 8.275373 14.906756 7.112725 43 H 6.704635 6.077825 7.445165 14.691800 6.963955 44 H 3.259579 3.955576 4.080077 10.965168 4.116276 45 H 2.520678 4.186070 2.760377 9.208935 3.749307 46 H 5.634805 6.959338 2.985574 9.629323 6.662744 47 H 6.634121 7.914804 3.468633 10.540052 7.738632 48 H 6.076922 6.932234 4.175816 11.318480 6.976689 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883167 3.914317 2.559898 1.532918 0.000000 16 C 5.445170 2.965564 2.519002 1.503242 2.479219 17 C 7.206958 4.782695 4.811631 3.912248 4.669270 18 C 6.669368 4.379714 4.263887 3.667465 4.342962 19 C 10.374360 8.959070 8.918758 8.913599 9.256477 20 C 7.386069 5.359527 5.276002 4.929746 5.473950 21 C 8.379299 6.405327 6.522833 6.142212 6.763204 22 C 9.258752 7.483790 7.588418 7.339772 7.878756 23 C 9.256591 7.670913 7.620002 7.537296 7.927661 24 C 8.367689 6.824717 6.587849 6.593393 6.867918 25 C 7.390068 5.626429 5.332695 5.231834 5.558188 26 C 3.299725 2.514494 1.523586 2.534746 2.994846 27 C 3.723942 3.582617 2.532694 3.619724 3.661320 28 C 4.385311 4.722785 3.806957 4.766753 4.653922 29 C 4.687412 5.081933 4.350877 5.121834 5.093113 30 C 4.351679 4.392881 3.848360 4.420316 4.634223 31 C 3.660685 3.108404 2.562016 3.123685 3.613645 32 H 3.130593 4.456936 5.211547 6.628213 7.627506 33 H 1.081162 2.855930 3.585430 4.860585 5.904302 34 H 4.396945 2.661717 1.921873 2.470149 3.062151 35 H 4.899237 2.735833 2.167489 1.093492 2.153886 36 H 8.125472 5.740528 5.870917 4.948538 5.668863 37 H 8.625072 6.561789 6.816828 6.309122 7.040335 38 H 10.098435 8.346800 8.551273 8.271041 8.857037 39 H 8.614817 7.279905 6.928068 7.069147 7.210641 40 H 6.836967 5.136349 4.614045 4.607228 4.787270 41 H 4.018395 3.823966 2.724617 3.859935 3.813267 42 H 5.519594 6.129935 5.434742 6.172662 6.057207 43 H 4.997024 5.073686 4.697672 5.095518 5.347398 44 H 2.719044 1.091203 2.188455 2.810202 4.221158 45 H 3.299643 1.091392 2.176351 2.732521 4.175741 46 H 6.068611 4.220158 2.782992 2.168397 1.092503 47 H 6.834470 4.707063 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607126 5.695964 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025730 2.501355 3.715886 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158055 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749224 10.281068 6.755796 27 C 4.868263 7.229990 6.544776 10.512209 7.359940 28 C 6.122604 8.522774 7.897450 11.846482 8.739526 29 C 6.573671 8.983920 8.545632 12.897838 9.538790 30 C 5.869169 8.214631 7.958927 12.719609 9.088171 31 C 4.527883 6.852954 6.606898 11.479983 7.760440 32 H 6.768060 7.946515 7.060656 8.903931 7.156891 33 H 5.721278 7.616422 7.214047 11.287622 8.079026 34 H 2.423393 4.170884 3.155666 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603771 2.939251 37 H 4.825937 2.737571 2.728297 4.581541 2.162643 38 H 6.862951 5.066145 4.646256 2.673955 3.406734 39 H 6.183334 5.881612 4.632053 2.674488 3.407300 40 H 3.779788 4.033568 2.685849 4.591079 2.151785 41 H 4.885032 7.125816 6.264829 9.746594 6.893158 42 H 7.638028 10.050815 9.622204 13.915274 10.609181 43 H 6.515034 8.776672 8.662087 13.614933 9.866104 44 H 3.376795 5.133232 5.001449 9.872529 6.121815 45 H 2.554161 3.920937 3.532021 8.118886 4.475606 46 H 2.763857 4.791733 4.182529 8.565553 5.078171 47 H 2.689343 4.480394 4.393034 9.430214 5.579038 48 H 3.434342 5.703697 5.399235 10.233827 6.521404 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029987 9.070179 9.021975 7.912641 6.702636 27 C 8.693310 9.599906 9.351898 8.128955 7.045058 28 C 10.076071 10.982813 10.710407 9.465637 8.406335 29 C 10.839058 11.845449 11.699284 10.509170 9.368518 30 C 10.323052 11.429465 11.446215 10.350771 9.121008 31 C 8.969698 10.100018 10.178270 9.135247 7.873616 32 H 7.940003 8.388782 8.111157 7.339555 6.831205 33 H 9.098668 10.063229 10.119440 9.214434 8.156637 34 H 5.101072 5.995400 5.840148 4.722248 3.528100 35 H 6.800791 8.069977 8.397427 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656838 7.381826 6.399254 42 H 11.916348 12.911689 12.736607 11.525916 10.407263 43 H 11.054632 12.213246 12.312953 11.263360 10.000959 44 H 7.088630 8.245717 8.555087 7.776964 6.541120 45 H 5.419244 6.517930 6.812269 6.091287 4.901657 46 H 6.433258 7.420254 7.299566 6.144509 4.914663 47 H 6.774073 7.930424 8.086463 7.124110 5.812659 48 H 7.826001 8.928273 8.927702 7.816112 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600417 6.418139 7.181273 7.194999 33 H 3.148044 3.671400 4.080001 4.070443 3.593774 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762247 4.039790 4.996888 5.053579 4.100513 36 H 7.294822 8.306244 9.593929 10.024526 9.210553 37 H 8.335444 9.140005 10.509800 11.159171 10.518709 38 H 10.049594 10.624892 12.010010 12.843269 12.381176 39 H 8.134127 8.165334 9.447619 10.583615 10.567280 40 H 5.881394 6.107202 7.446016 8.457263 8.301773 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991296 4.929832 4.986118 4.051175 45 H 3.459950 4.486555 5.711445 6.135337 5.431461 46 H 3.321365 3.651460 4.732510 5.438060 5.221073 47 H 4.004028 4.723065 5.635204 5.956305 5.402182 48 H 2.662844 3.187455 3.923787 4.232180 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431164 5.025811 4.972424 0.000000 35 H 2.829447 7.117592 4.766480 3.474618 0.000000 36 H 7.850862 8.751726 8.539450 5.213483 5.205136 37 H 9.141932 8.403191 9.278359 5.631126 6.814873 38 H 11.035665 9.149029 10.906033 7.020036 8.938919 39 H 9.429262 7.385744 9.487510 5.010201 8.078591 40 H 7.113800 6.459222 7.565760 2.740104 5.624284 41 H 3.368892 5.262534 4.235284 3.170663 4.520357 42 H 3.389605 7.961209 4.837418 6.929718 6.060474 43 H 2.135752 7.984409 4.096577 6.552621 4.572643 44 H 2.806452 5.153991 2.676927 3.641782 2.557001 45 H 4.104404 4.599013 3.786426 2.555017 3.024798 46 H 4.246087 7.405775 6.245010 2.639542 3.062179 47 H 4.424393 8.587174 6.821989 3.871034 2.512282 48 H 3.062548 7.870443 5.725246 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959089 4.305484 0.000000 40 H 4.763447 4.299944 4.958047 2.472606 0.000000 41 H 8.202835 8.801707 10.082848 7.316269 5.416258 42 H 11.087530 12.242300 13.914813 11.558841 9.475850 43 H 9.723425 11.167099 13.133731 11.532086 9.223457 44 H 6.023901 7.103669 9.055059 8.290346 6.096555 45 H 4.826085 5.525856 7.338625 6.660641 4.587124 46 H 5.803138 6.868305 8.444942 6.372328 4.036984 47 H 5.371096 6.958237 8.858598 7.544091 5.157609 48 H 6.700427 8.105744 9.917384 8.081601 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986097 4.529432 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490518 6.393226 6.056353 4.762131 4.403986 47 H 4.891511 6.870272 5.982082 4.903902 4.822650 48 H 3.550606 5.129079 4.542024 4.412053 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602520150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000009 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3141 1504. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000055 0.000000599 0.000000233 2 9 0.000000268 0.000001073 0.000000665 3 9 -0.000000365 0.000000520 -0.000000012 4 8 -0.000000070 -0.000000033 -0.000000189 5 7 0.000000487 -0.000000052 0.000000219 6 7 0.000000843 -0.000000602 0.000000514 7 7 0.000000724 -0.000000619 0.000000600 8 7 -0.000000146 0.000000026 -0.000000157 9 7 -0.000000409 -0.000002067 -0.000001084 10 6 0.000000840 -0.000000556 0.000000180 11 6 0.000001105 0.000000158 0.000000545 12 6 0.000000381 0.000000018 0.000000407 13 6 0.000000035 0.000000291 0.000000191 14 6 -0.000000110 0.000000649 0.000000122 15 6 -0.000000536 0.000000739 -0.000000094 16 6 -0.000000184 0.000000400 -0.000000134 17 6 -0.000000028 0.000000210 0.000000006 18 6 -0.000000292 -0.000000240 0.000000123 19 6 -0.000000614 -0.000001589 -0.000001137 20 6 -0.000000171 -0.000000535 -0.000000287 21 6 -0.000000068 -0.000000729 -0.000000435 22 6 -0.000000045 -0.000001143 -0.000000636 23 6 -0.000000270 -0.000001352 -0.000000704 24 6 -0.000000471 -0.000001146 -0.000000623 25 6 -0.000000395 -0.000000731 -0.000000485 26 6 0.000000017 0.000000560 0.000000272 27 6 -0.000000070 0.000000420 -0.000000020 28 6 -0.000000157 0.000000606 0.000000140 29 6 -0.000000032 0.000000981 0.000000380 30 6 0.000000174 0.000001113 0.000000457 31 6 0.000000121 0.000000958 0.000000457 32 1 0.000000827 -0.000001028 0.000000257 33 1 0.000000810 0.000000201 0.000000709 34 1 -0.000000213 -0.000000079 -0.000000100 35 1 -0.000000025 0.000000898 0.000000330 36 1 0.000000033 0.000000149 -0.000000006 37 1 0.000000055 -0.000000571 -0.000000186 38 1 -0.000000064 -0.000001259 -0.000000540 39 1 -0.000000595 -0.000001289 -0.000000922 40 1 -0.000000472 -0.000000603 -0.000000612 41 1 -0.000000240 0.000000161 -0.000000123 42 1 -0.000000050 0.000001136 0.000000425 43 1 0.000000242 0.000001394 0.000000732 44 1 0.000000580 0.000000476 0.000000517 45 1 0.000000433 -0.000000021 0.000000428 46 1 -0.000000685 0.000000536 -0.000000291 47 1 -0.000000686 0.000000982 -0.000000108 48 1 -0.000000569 0.000000992 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 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 0.000000256 RMS 0.000000055 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -2.00D-11 DEPred=-7.51D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 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 --- 0.00176 0.00294 0.00324 0.00411 0.00650 Eigenvalues --- 0.00807 0.00960 0.01129 0.01385 0.01636 Eigenvalues --- 0.01806 0.01921 0.02048 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02424 Eigenvalues --- 0.02497 0.02512 0.03252 0.04654 0.04682 Eigenvalues --- 0.04945 0.05136 0.05465 0.05554 0.05596 Eigenvalues --- 0.05799 0.05963 0.06746 0.06884 0.07304 Eigenvalues --- 0.07443 0.08573 0.08606 0.09823 0.12744 Eigenvalues --- 0.15047 0.15593 0.15778 0.15856 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16079 0.16168 0.16843 0.18338 Eigenvalues --- 0.19009 0.19403 0.20795 0.22019 0.22182 Eigenvalues --- 0.22438 0.22928 0.23280 0.23408 0.23990 Eigenvalues --- 0.24437 0.24683 0.24852 0.24924 0.25006 Eigenvalues --- 0.25132 0.25347 0.25810 0.26081 0.27398 Eigenvalues --- 0.27785 0.29533 0.29816 0.30678 0.31437 Eigenvalues --- 0.32858 0.33636 0.34454 0.34508 0.34545 Eigenvalues --- 0.34664 0.34696 0.34819 0.35337 0.35419 Eigenvalues --- 0.35421 0.35470 0.35494 0.35495 0.35664 Eigenvalues --- 0.35786 0.35959 0.36016 0.36597 0.36889 Eigenvalues --- 0.40301 0.40376 0.41093 0.42008 0.42453 Eigenvalues --- 0.43004 0.44548 0.45510 0.46015 0.46750 Eigenvalues --- 0.46833 0.46960 0.47593 0.47786 0.48104 Eigenvalues --- 0.48527 0.49035 0.49280 0.51146 0.51940 Eigenvalues --- 0.52558 0.53978 0.54408 0.56537 0.59600 Eigenvalues --- 0.63031 0.68210 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.55082013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75727870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23720 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00001 0.00001 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10850 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56081 -0.00000 0.00000 -0.00000 -0.00000 -1.56081 D15 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 D16 0.53667 -0.00000 0.00000 0.00000 0.00000 0.53668 D17 1.54077 -0.00000 0.00000 0.00000 0.00000 1.54077 D18 -0.60480 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64493 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.92749 0.00000 0.00000 0.00000 0.00000 0.92749 D31 3.04365 0.00000 0.00000 0.00000 0.00000 3.04365 D32 -1.12596 0.00000 0.00000 0.00000 0.00000 -1.12596 D33 3.05583 -0.00000 0.00000 0.00000 0.00000 3.05583 D34 -1.11120 -0.00000 0.00000 -0.00000 -0.00000 -1.11120 D35 1.00239 -0.00000 0.00000 -0.00000 -0.00000 1.00238 D36 -1.13902 -0.00000 0.00000 0.00000 0.00000 -1.13902 D37 0.97713 -0.00000 0.00000 -0.00000 -0.00000 0.97713 D38 3.09072 -0.00000 0.00000 -0.00000 -0.00000 3.09072 D39 -1.05427 -0.00000 0.00000 0.00000 0.00000 -1.05427 D40 1.07404 -0.00000 0.00000 0.00000 0.00000 1.07404 D41 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D42 3.11856 -0.00000 0.00000 0.00000 0.00000 3.11856 D43 -1.03632 -0.00000 0.00000 0.00000 0.00000 -1.03632 D44 1.02806 -0.00000 0.00000 -0.00000 -0.00000 1.02806 D45 1.01238 0.00000 0.00000 0.00000 0.00000 1.01238 D46 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D47 -1.07813 -0.00000 0.00000 0.00000 0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11151 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04538 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13039 0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36324 -0.00000 0.00000 -0.00002 -0.00002 2.36322 D64 -0.80571 -0.00000 0.00000 -0.00002 -0.00002 -0.80572 D65 -1.77096 -0.00000 0.00000 -0.00002 -0.00002 -1.77098 D66 1.34328 -0.00000 0.00000 -0.00002 -0.00002 1.34326 D67 0.30251 -0.00000 0.00000 -0.00002 -0.00002 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 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13949 D71 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D72 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02205 D73 2.87559 -0.00000 0.00000 0.00000 0.00000 2.87560 D74 -0.26707 -0.00000 0.00000 0.00000 0.00000 -0.26707 D75 -0.28160 -0.00000 0.00000 0.00000 0.00000 -0.28160 D76 2.85892 -0.00000 0.00000 0.00000 0.00000 2.85892 D77 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 0.00000 -0.00000 -0.00000 -0.02906 D79 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D80 3.11360 0.00000 0.00000 0.00000 0.00000 3.11360 D81 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D82 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13966 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-0.00000 -0.00000 0.00081 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 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.773356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976615 6.695391 2 9 0 -1.994764 10.815126 2.800206 3 9 0 2.387002 9.360154 -0.036054 4 8 0 1.081040 8.426397 4.479611 5 7 0 1.111817 11.204083 5.090517 6 7 0 2.122453 10.931603 5.940772 7 7 0 2.691237 12.623095 4.552817 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765514 4.212372 11.970403 10 6 0 3.042668 11.807316 5.578964 11 6 0 1.467943 12.209530 4.271982 12 6 0 -0.110355 10.433929 5.116188 13 6 0 -0.055254 9.193683 4.184244 14 6 0 -1.352893 8.342838 4.379035 15 6 0 -1.366119 7.118931 3.456153 16 6 0 -1.476019 7.894194 5.808474 17 6 0 -2.183959 7.277361 8.050517 18 6 0 -0.864687 7.031800 7.769188 19 6 0 2.980419 4.692444 11.260115 20 6 0 0.122881 6.437197 8.679386 21 6 0 -0.115378 6.360314 10.059258 22 6 0 0.815469 5.786670 10.908696 23 6 0 2.015176 5.282147 10.387289 24 6 0 2.268691 5.360170 9.011598 25 6 0 1.328060 5.933178 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289438 1.978299 28 6 0 1.299925 9.719922 0.665795 29 6 0 0.336117 10.505729 0.054415 30 6 0 -0.782373 10.869067 0.796876 31 6 0 -0.895017 10.438599 2.108454 32 1 0 4.000052 11.862271 6.079867 33 1 0 0.813305 12.606025 3.508337 34 1 0 0.898012 7.979858 5.329454 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733955 7.070009 8.957311 37 1 0 -1.029263 6.767001 10.479613 38 1 0 0.623751 5.734160 11.974943 39 1 0 3.197076 4.969533 8.608858 40 1 0 1.518915 5.987286 7.104950 41 1 0 1.958310 8.675432 2.423417 42 1 0 0.459686 10.823443 -0.974741 43 1 0 -1.569166 11.481946 0.371103 44 1 0 -0.941535 11.084419 4.839190 45 1 0 -0.251352 10.109629 6.148702 46 1 0 -0.485222 6.498881 3.638145 47 1 0 -2.260573 6.517134 3.635745 48 1 0 -1.365650 7.427272 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916295 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441359 3.879131 5.595346 2.844238 0.000000 6 N 5.931131 5.179594 6.185619 3.081491 1.348542 7 N 7.626766 5.319680 5.638889 4.495594 2.190270 8 N 2.553703 5.260916 7.401916 2.757514 4.375122 9 N 9.342812 12.683440 13.136017 9.004241 10.161641 10 C 7.211555 5.837950 6.160107 4.060440 2.081023 11 C 6.590666 4.012584 5.246216 3.808530 1.344526 12 C 4.083910 3.009996 5.825408 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002816 5.874926 2.437443 3.842879 15 C 3.712553 3.806221 5.595043 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919703 18 C 2.540641 6.346764 8.770206 4.068424 5.337583 19 C 8.183174 11.567616 12.236956 7.970275 9.162808 20 C 3.979680 7.629904 9.467249 4.744796 6.048237 21 C 4.695256 8.721885 10.824799 6.068985 7.046736 22 C 6.069253 9.946376 11.620114 6.954985 7.955337 23 C 6.759236 10.210646 11.198860 6.757187 7.996322 24 C 6.292591 9.301343 9.893123 5.599211 7.131938 25 C 4.977814 7.982401 8.956523 4.461237 6.108833 26 C 5.260863 2.372478 3.623988 2.357418 3.010352 27 C 6.418397 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835364 3.614983 2.350884 4.945796 5.143125 30 C 6.922453 2.342249 3.607704 4.795986 4.704843 31 C 5.602146 1.352677 4.066154 3.684582 3.675058 32 H 7.998871 6.913067 6.801985 4.784002 3.123128 33 H 6.772033 3.404999 5.057163 4.299342 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240128 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036867 6.843436 37 H 4.419115 8.734574 11.356696 6.573202 7.301662 38 H 6.765922 10.809655 12.669686 7.977296 8.806451 39 H 7.118195 9.739948 9.729762 5.786034 7.456315 40 H 4.921994 7.361032 7.945046 3.610180 5.607017 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112080 43 H 7.364161 2.554668 4.507664 5.765398 5.434864 44 H 4.146835 2.310685 6.149817 3.359343 2.072134 45 H 3.494237 3.840525 6.765636 2.719265 2.043481 46 H 4.204424 4.648744 5.471407 2.622320 5.176760 47 H 3.462225 4.386514 6.569994 3.940022 5.954566 48 H 4.608837 3.468041 4.877593 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176282 11.265652 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952697 0.000000 11 C 2.201441 1.321495 5.663040 11.335743 2.085602 12 C 2.431677 3.599826 3.369525 10.035457 3.470145 13 C 3.293656 4.409073 2.965410 10.001800 4.286426 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734103 6.925361 3.169177 10.357325 6.776775 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029070 8.036063 2.305424 7.756023 7.344841 18 C 5.241619 7.365610 1.377539 6.858436 6.547523 19 C 8.243701 10.390702 6.482214 1.162477 9.104985 20 C 5.630096 7.867042 2.461139 5.389751 6.853900 21 C 6.547251 8.798886 3.730686 4.829850 7.727620 22 C 7.270406 9.521156 4.875021 3.508333 8.343539 23 C 7.190227 9.401470 5.085707 2.591207 8.170285 24 C 6.363349 8.532839 4.248315 3.508909 7.344910 25 C 5.530704 7.726812 2.867741 4.831016 6.645555 26 C 4.018173 4.363533 4.421578 11.335382 4.647603 27 C 4.390444 4.473143 5.177656 11.501122 4.770116 28 C 5.474496 5.047088 6.526915 12.814304 5.615478 29 C 6.166163 5.501405 7.202038 13.905318 6.288099 30 C 5.907757 5.408296 6.683563 13.778337 6.195128 31 C 4.902534 4.858822 5.358723 12.559637 5.424315 32 H 2.100207 2.150286 6.356850 9.657866 1.081900 33 H 3.230217 2.148920 6.155740 12.279068 3.145710 34 H 3.253577 5.037705 1.905909 8.155901 4.394455 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898993 8.925751 3.349423 7.712840 8.199065 37 H 6.919414 9.124848 4.072018 5.633691 8.124146 38 H 8.103748 10.335370 5.833616 3.490922 9.145651 39 H 6.619650 8.676655 4.888209 3.492334 7.480600 40 H 5.115255 7.205670 2.520766 5.645366 6.206706 41 H 4.181990 4.544840 4.920315 10.692513 4.576244 42 H 7.113426 6.226754 8.275375 14.906761 7.112725 43 H 6.704636 6.077827 7.445167 14.691810 6.963957 44 H 3.259580 3.955574 4.080086 10.965197 4.116275 45 H 2.520680 4.186070 2.760389 9.208966 3.749308 46 H 5.634810 6.959347 2.985563 9.629299 6.662752 47 H 6.634124 7.914808 3.468623 10.540027 7.738636 48 H 6.076924 6.932240 4.175810 11.318461 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782682 4.811625 3.912249 4.669276 18 C 6.669371 4.379716 4.263888 3.667465 4.342959 19 C 10.374400 8.959095 8.918767 8.913598 9.256460 20 C 7.386084 5.359538 5.276006 4.929745 5.473942 21 C 8.379308 6.405334 6.522836 6.142213 6.763198 22 C 9.258771 7.483804 7.588422 7.339772 7.878746 23 C 9.256624 7.670935 7.620010 7.537296 7.927646 24 C 8.367729 6.824742 6.587859 6.593392 6.867900 25 C 7.390100 5.626451 5.332703 5.231832 5.558172 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081933 4.350877 5.121835 5.093116 30 C 4.351681 4.392881 3.848360 4.420316 4.634224 31 C 3.660688 3.108405 2.562016 3.123684 3.613645 32 H 3.130592 4.456936 5.211550 6.628216 7.627512 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396953 2.661720 1.921873 2.470146 3.062147 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125450 5.740510 5.870911 4.948538 5.668871 37 H 8.625071 6.561789 6.816828 6.309124 7.040335 38 H 10.098450 8.346812 8.551277 8.271042 8.857029 39 H 8.614868 7.279936 6.928080 7.069144 7.210619 40 H 6.837005 5.136373 4.614056 4.607224 4.787250 41 H 4.018396 3.823964 2.724617 3.859938 3.813275 42 H 5.519595 6.129934 5.434742 6.172663 6.057211 43 H 4.997026 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299643 1.091392 2.176352 2.732519 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707061 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541130 4.942205 3.762444 2.451172 2.423810 25 C 4.158053 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755799 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958928 12.719617 9.088174 31 C 4.527882 6.852949 6.606899 11.479992 7.760443 32 H 6.768060 7.946500 7.060662 8.903991 7.156912 33 H 5.721275 7.616407 7.214048 11.287657 8.079039 34 H 2.423390 4.170879 3.155665 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825939 2.737571 2.728297 4.581541 2.162643 38 H 6.862953 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614942 9.866107 44 H 3.376791 5.133218 5.001451 9.872555 6.121826 45 H 2.554156 3.920920 3.532023 8.118915 4.475619 46 H 2.763857 4.791739 4.182525 8.565530 5.078159 47 H 2.689344 4.480404 4.393032 9.430191 5.579028 48 H 3.434342 5.703703 5.399233 10.233810 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029989 9.070182 9.021981 7.912648 6.702643 27 C 8.693310 9.599907 9.351901 8.128961 7.045063 28 C 10.076070 10.982813 10.710409 9.465641 8.406339 29 C 10.839059 11.845452 11.699288 10.509174 9.368522 30 C 10.323055 11.429469 11.446221 10.350777 9.121013 31 C 8.969701 10.100024 10.178277 9.135255 7.873622 32 H 7.940016 8.388808 8.111205 7.339617 6.831254 33 H 9.098677 10.063246 10.119469 9.214469 8.156664 34 H 5.101071 5.995401 5.840153 4.722257 3.528108 35 H 6.800794 8.069980 8.397429 7.540839 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381831 6.399259 42 H 11.916349 12.911691 12.736610 11.525920 10.407266 43 H 11.054635 12.213252 12.312960 11.263367 10.000964 44 H 7.088640 8.245733 8.555109 7.776989 6.541140 45 H 5.419253 6.517947 6.812294 6.091317 4.901683 46 H 6.433248 7.420240 7.299546 6.144485 4.914643 47 H 6.774066 7.930412 8.086443 7.124085 5.812637 48 H 7.825996 8.928264 8.927687 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617060 5.600419 6.418140 7.181274 7.195000 33 H 3.148047 3.671403 4.080003 4.070446 3.593776 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024523 9.210549 37 H 8.335444 9.140004 10.509799 11.159171 10.518711 38 H 10.049597 10.624892 12.010010 12.843271 12.381181 39 H 8.134137 8.165341 9.447625 10.583621 10.567288 40 H 5.881402 6.107209 7.446022 8.457268 8.301778 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221076 47 H 4.004030 4.723071 5.635210 5.956309 5.402182 48 H 2.662846 3.187461 3.923793 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025824 4.972430 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751703 8.539429 5.213478 5.205135 37 H 9.141934 8.403186 9.278358 5.631123 6.814877 38 H 11.035670 9.149048 10.906048 7.020036 8.938923 39 H 9.429271 7.385824 9.487554 5.010213 8.078591 40 H 7.113806 6.459279 7.565792 2.740118 5.624282 41 H 3.368893 5.262536 4.235286 3.170664 4.520359 42 H 3.389605 7.961209 4.837420 6.929718 6.060475 43 H 2.135752 7.984411 4.096579 6.552620 4.572642 44 H 2.806451 5.153990 2.676923 3.641784 2.556998 45 H 4.104404 4.599014 3.786425 2.555020 3.024796 46 H 4.246088 7.405784 6.245016 2.639537 3.062179 47 H 4.424392 8.587179 6.821990 3.871030 2.512281 48 H 3.062548 7.870448 5.725249 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959089 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801704 10.082846 7.316277 5.416267 42 H 11.087528 12.242300 13.914814 11.558847 9.475853 43 H 9.723420 11.167102 13.133737 11.532094 9.223461 44 H 6.023884 7.103672 9.055074 8.290375 6.096577 45 H 4.826064 5.525857 7.338639 6.660676 4.587152 46 H 5.803147 6.868300 8.444929 6.372300 4.036958 47 H 5.371110 6.958238 8.858589 7.544061 5.157582 48 H 6.700435 8.105744 9.917376 8.081579 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490528 6.393231 6.056354 4.762131 4.403986 47 H 4.891519 6.870276 5.982080 4.903899 4.822648 48 H 3.550613 5.129083 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597512989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000019 0.000009 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2966 2786. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000060 0.000000565 0.000000234 2 9 0.000000365 0.000001056 0.000000617 3 9 -0.000000285 0.000000462 -0.000000076 4 8 -0.000000116 0.000000021 -0.000000092 5 7 0.000000657 -0.000000146 0.000000473 6 7 0.000000569 -0.000000450 0.000000190 7 7 0.000001044 -0.000000323 0.000000442 8 7 -0.000000147 -0.000000031 -0.000000150 9 7 -0.000000401 -0.000002056 -0.000001070 10 6 0.000000818 -0.000000818 0.000000433 11 6 0.000000632 -0.000000209 0.000000605 12 6 0.000000489 0.000000245 0.000000335 13 6 0.000000051 0.000000416 0.000000128 14 6 -0.000000178 0.000000562 0.000000128 15 6 -0.000000535 0.000000833 -0.000000063 16 6 -0.000000162 0.000000404 0.000000196 17 6 -0.000000094 0.000000129 -0.000000064 18 6 -0.000000080 -0.000000028 -0.000000241 19 6 -0.000000540 -0.000001622 -0.000001095 20 6 -0.000000212 -0.000000530 -0.000000418 21 6 -0.000000123 -0.000000735 -0.000000310 22 6 -0.000000050 -0.000001176 -0.000000534 23 6 -0.000000280 -0.000001341 -0.000000672 24 6 -0.000000446 -0.000001128 -0.000000682 25 6 -0.000000364 -0.000000751 -0.000000606 26 6 0.000000011 0.000000558 0.000000221 27 6 -0.000000171 0.000000409 0.000000093 28 6 -0.000000196 0.000000660 0.000000131 29 6 -0.000000002 0.000000981 0.000000349 30 6 0.000000121 0.000001133 0.000000582 31 6 0.000000127 0.000000906 0.000000473 32 1 0.000000944 -0.000001029 0.000000252 33 1 0.000000835 0.000000256 0.000000695 34 1 -0.000000093 -0.000000194 -0.000000112 35 1 -0.000000008 0.000000861 0.000000330 36 1 -0.000000062 0.000000113 0.000000059 37 1 0.000000025 -0.000000581 -0.000000190 38 1 -0.000000087 -0.000001252 -0.000000561 39 1 -0.000000599 -0.000001249 -0.000000926 40 1 -0.000000474 -0.000000572 -0.000000567 41 1 -0.000000271 0.000000132 -0.000000131 42 1 -0.000000046 0.000001141 0.000000397 43 1 0.000000251 0.000001407 0.000000718 44 1 0.000000564 0.000000407 0.000000639 45 1 0.000000498 0.000000066 0.000000295 46 1 -0.000000677 0.000000542 -0.000000287 47 1 -0.000000673 0.000000973 -0.000000121 48 1 -0.000000567 0.000000982 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 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 0.000000224 RMS 0.000000050 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 3.18D-11 DEPred=-6.77D-12 R=-4.70D+00 Trust test=-4.70D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 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 --- 0.00178 0.00299 0.00324 0.00414 0.00669 Eigenvalues --- 0.00814 0.00950 0.01124 0.01387 0.01636 Eigenvalues --- 0.01807 0.01923 0.02049 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02419 Eigenvalues --- 0.02496 0.02517 0.03247 0.04644 0.04682 Eigenvalues --- 0.04913 0.05133 0.05466 0.05555 0.05594 Eigenvalues --- 0.05798 0.05949 0.06747 0.06870 0.07300 Eigenvalues --- 0.07447 0.08567 0.08611 0.09817 0.12753 Eigenvalues --- 0.15085 0.15593 0.15774 0.15840 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16079 0.16170 0.16881 0.18255 Eigenvalues --- 0.18982 0.19397 0.20770 0.22010 0.22075 Eigenvalues --- 0.22381 0.22929 0.23278 0.23405 0.23991 Eigenvalues --- 0.24416 0.24679 0.24850 0.24929 0.25006 Eigenvalues --- 0.25133 0.25347 0.25810 0.26055 0.27443 Eigenvalues --- 0.27787 0.29536 0.29824 0.30685 0.31443 Eigenvalues --- 0.32842 0.33637 0.34452 0.34507 0.34544 Eigenvalues --- 0.34647 0.34697 0.34819 0.35337 0.35419 Eigenvalues --- 0.35420 0.35471 0.35494 0.35495 0.35664 Eigenvalues --- 0.35785 0.35960 0.36004 0.36601 0.36897 Eigenvalues --- 0.40291 0.40367 0.41049 0.42000 0.42453 Eigenvalues --- 0.43010 0.44537 0.45513 0.46015 0.46746 Eigenvalues --- 0.46852 0.46961 0.47597 0.47787 0.48103 Eigenvalues --- 0.48520 0.49056 0.49294 0.51106 0.51916 Eigenvalues --- 0.52524 0.53975 0.54401 0.56545 0.59617 Eigenvalues --- 0.63066 0.68202 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.64294295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78021659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 -0.00000 0.00000 -0.00001 -0.00001 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 -0.00000 -0.00000 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0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000029 0.000004 NO Predicted change in Energy=-1.252972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976579 6.695378 2 9 0 -1.994759 10.815145 2.800218 3 9 0 2.386983 9.360143 -0.036063 4 8 0 1.081033 8.426388 4.479605 5 7 0 1.111831 11.204066 5.090524 6 7 0 2.122462 10.931576 5.940782 7 7 0 2.691271 12.623054 4.552820 8 7 0 -0.489717 7.380872 6.490453 9 7 0 3.765533 4.212433 11.970415 10 6 0 3.042689 11.807276 5.578972 11 6 0 1.467973 12.209504 4.271984 12 6 0 -0.110348 10.433924 5.116192 13 6 0 -0.055258 9.193681 4.184244 14 6 0 -1.352901 8.342842 4.379035 15 6 0 -1.366136 7.118940 3.456145 16 6 0 -1.476027 7.894189 5.808471 17 6 0 -2.183973 7.277326 8.050503 18 6 0 -0.864695 7.031789 7.769182 19 6 0 2.980433 4.692491 11.260124 20 6 0 0.122877 6.437198 8.679383 21 6 0 -0.115396 6.360290 10.059251 22 6 0 0.815456 5.786660 10.908693 23 6 0 2.015184 5.282178 10.387294 24 6 0 2.268713 5.360226 9.011607 25 6 0 1.328077 5.933219 8.170886 26 6 0 0.068975 9.646649 2.734865 27 6 0 1.185370 9.289432 1.978295 28 6 0 1.299912 9.719919 0.665791 29 6 0 0.336109 10.505737 0.054418 30 6 0 -0.782375 10.869084 0.796885 31 6 0 -0.895018 10.438612 2.108461 32 1 0 4.000073 11.862220 6.079877 33 1 0 0.813342 12.606004 3.508335 34 1 0 0.898007 7.979850 5.329449 35 1 0 -2.211516 8.977304 4.142469 36 1 0 -2.733971 7.069960 8.957292 37 1 0 -1.029297 6.766946 10.479600 38 1 0 0.623727 5.734131 11.974937 39 1 0 3.197115 4.969621 8.608873 40 1 0 1.518944 5.987346 7.104958 41 1 0 1.958294 8.675416 2.423407 42 1 0 0.459677 10.823454 -0.974738 43 1 0 -1.569163 11.481971 0.371116 44 1 0 -0.941523 11.084422 4.839199 45 1 0 -0.251346 10.109621 6.148705 46 1 0 -0.485241 6.498886 3.638131 47 1 0 -2.260592 6.517147 3.635737 48 1 0 -1.365669 7.427287 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916311 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634468 4.241108 4.792563 0.000000 5 N 5.441386 3.879131 5.595351 2.844233 0.000000 6 N 5.931153 5.179595 6.185633 3.081490 1.348542 7 N 7.626795 5.319683 5.638886 4.495579 2.190270 8 N 2.553703 5.260913 7.401914 2.757511 4.375108 9 N 9.342812 12.683425 13.136013 9.004232 10.161593 10 C 7.211580 5.837952 6.160116 4.060431 2.081023 11 C 6.590697 4.012586 5.246209 3.808516 1.344526 12 C 4.083937 3.009994 5.825410 2.419676 1.444818 13 C 4.031228 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002819 5.874923 2.437443 3.842879 15 C 3.712537 3.806223 5.595034 2.957284 5.049729 16 C 1.734629 4.225003 7.157544 2.930474 4.262363 17 C 1.713050 6.333834 9.519681 4.973120 5.919720 18 C 2.540641 6.346765 8.770204 4.068424 5.337580 19 C 8.183174 11.567602 12.236952 7.970266 9.162764 20 C 3.979680 7.629900 9.467248 4.744794 6.048220 21 C 4.695255 8.721886 10.824804 6.068991 7.046737 22 C 6.069253 9.946373 11.620119 6.954989 7.955327 23 C 6.759236 10.210635 11.198857 6.757180 7.996285 24 C 6.292593 9.301327 9.893112 5.599194 7.131882 25 C 4.977815 7.982388 8.956512 4.461220 6.108783 26 C 5.260870 2.372478 3.623988 2.357417 3.010353 27 C 6.418400 3.621681 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143129 30 C 6.922461 2.342249 3.607705 4.795986 4.704845 31 C 5.602156 1.352677 4.066154 3.684582 3.675059 32 H 7.998893 6.913070 6.801997 4.783994 3.123128 33 H 6.772066 3.405002 5.057145 4.299326 2.134911 34 H 4.096916 4.775353 5.736809 0.977307 3.240119 35 H 2.843549 2.286106 6.225182 3.355301 4.111193 36 H 2.447725 7.244474 10.599507 6.036873 6.843459 37 H 4.419113 8.734583 11.356708 6.573217 7.301685 38 H 6.765921 10.809654 12.669695 7.977304 8.806451 39 H 7.118197 9.739926 9.729744 5.786008 7.456239 40 H 4.921997 7.361015 7.945026 3.610149 5.606947 41 H 6.555302 4.510771 2.588748 2.249345 3.771482 42 H 8.869067 4.502735 2.595554 5.990148 6.112084 43 H 7.364171 2.554668 4.507664 5.765397 5.434866 44 H 4.146868 2.310683 6.149819 3.359343 2.072135 45 H 3.494269 3.840523 6.765638 2.719265 2.043479 46 H 4.204409 4.648745 5.471395 2.622319 5.176756 47 H 3.462200 4.386518 6.569984 3.940022 5.954566 48 H 4.608823 3.468042 4.877584 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442197 6.430675 0.000000 9 N 9.176222 11.265581 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952622 0.000000 11 C 2.201441 1.321496 5.663024 11.335686 2.085602 12 C 2.431676 3.599826 3.369516 10.035427 3.470145 13 C 3.293656 4.409067 2.965405 10.001787 4.286423 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734102 6.925353 3.169186 10.357346 6.776771 16 C 4.710875 6.426912 1.304377 8.888129 5.981948 17 C 6.029083 8.036081 2.305424 7.756024 7.344855 18 C 5.241611 7.365604 1.377539 6.858436 6.547514 19 C 8.243646 10.390638 6.482214 1.162477 9.104917 20 C 5.630072 7.867018 2.461139 5.389751 6.853873 21 C 6.547248 8.798885 3.730688 4.829850 7.727616 22 C 7.270390 9.521139 4.875022 3.508333 8.343519 23 C 7.190179 9.401417 5.085707 2.591207 8.170228 24 C 6.363277 8.532761 4.248314 3.508909 7.344826 25 C 5.530641 7.726746 2.867740 4.831016 6.645484 26 C 4.018178 4.363530 4.421575 11.335371 4.647605 27 C 4.390454 4.473138 5.177653 11.501115 4.770121 28 C 5.474507 5.047085 6.526913 12.814297 5.615485 29 C 6.166172 5.501404 7.202036 13.905310 6.288106 30 C 5.907763 5.408298 6.683561 13.778326 6.195134 31 C 4.902539 4.858822 5.358721 12.559625 5.424318 32 H 2.100207 2.150286 6.356828 9.657779 1.081900 33 H 3.230216 2.148920 6.155728 12.279017 3.145710 34 H 3.253567 5.037687 1.905908 8.155892 4.394440 35 H 5.082959 6.123496 3.320574 10.941017 6.138318 36 H 6.899011 8.925776 3.349424 7.712842 8.199086 37 H 6.919436 9.124875 4.072020 5.633690 8.124171 38 H 8.103744 10.335367 5.833617 3.490921 9.145645 39 H 6.619554 8.676548 4.888207 3.492335 7.480486 40 H 5.115169 7.205580 2.520764 5.645365 6.206611 41 H 4.182002 4.544833 4.920311 10.692507 4.576248 42 H 7.113435 6.226755 8.275373 14.906753 7.112733 43 H 6.704641 6.077830 7.445166 14.691797 6.963962 44 H 3.259579 3.955578 4.080080 10.965166 4.116276 45 H 2.520676 4.186071 2.760377 9.208934 3.749305 46 H 5.634808 6.959333 2.985576 9.629326 6.662744 47 H 6.634122 7.914802 3.468634 10.540054 7.738631 48 H 6.076925 6.932232 4.175818 11.318482 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532918 0.000000 16 C 5.445170 2.965566 2.519003 1.503242 2.479218 17 C 7.206962 4.782699 4.811632 3.912248 4.669268 18 C 6.669368 4.379717 4.263888 3.667465 4.342962 19 C 10.374349 8.959067 8.918756 8.913598 9.256479 20 C 7.386066 5.359528 5.276002 4.929746 5.473951 21 C 8.379310 6.405338 6.522839 6.142214 6.763203 22 C 9.258759 7.483799 7.588422 7.339774 7.878755 23 C 9.256582 7.670912 7.620001 7.537296 7.927663 24 C 8.367666 6.824706 6.587841 6.593392 6.867923 25 C 7.390046 5.626418 5.332687 5.231832 5.558192 26 C 3.299721 2.514494 1.523586 2.534746 2.994845 27 C 3.723936 3.582618 2.532694 3.619724 3.661319 28 C 4.385305 4.722785 3.806957 4.766752 4.653920 29 C 4.687409 5.081933 4.350877 5.121834 5.093111 30 C 4.351679 4.392881 3.848360 4.420316 4.634223 31 C 3.660686 3.108404 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211548 6.628213 7.627507 33 H 1.081162 2.855930 3.585424 4.860583 5.904296 34 H 4.396938 2.661717 1.921873 2.470149 3.062153 35 H 4.899238 2.735833 2.167489 1.093492 2.153886 36 H 8.125477 5.740532 5.870918 4.948538 5.668861 37 H 8.625097 6.561809 6.816840 6.309126 7.040333 38 H 10.098450 8.346814 8.551281 8.271044 8.857035 39 H 8.614781 7.279886 6.928055 7.069144 7.210647 40 H 6.836929 5.136326 4.614030 4.607224 4.787278 41 H 4.018387 3.823967 2.724617 3.859934 3.813266 42 H 5.519591 6.129934 5.434742 6.172662 6.057206 43 H 4.997026 5.073686 4.697672 5.095518 5.347397 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732520 4.175740 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707063 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942207 3.762444 2.451172 2.423810 25 C 4.158054 3.762394 2.485250 3.716594 1.401809 26 C 3.860725 6.240631 5.749224 10.281066 6.755796 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545632 12.897835 9.538789 30 C 5.869169 8.214632 7.958928 12.719607 9.088172 31 C 4.527884 6.852955 6.606899 11.479981 7.760440 32 H 6.768057 7.946511 7.060650 8.903912 7.156881 33 H 5.721279 7.616429 7.214048 11.287612 8.079024 34 H 2.423394 4.170884 3.155667 7.093386 3.768641 35 H 2.118878 4.261855 4.330358 9.796783 5.699571 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825940 2.737568 2.728297 4.581540 2.162643 38 H 6.862953 5.066144 4.646256 2.673954 3.406734 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779786 4.033571 2.685849 4.591078 2.151785 41 H 4.885031 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622204 13.915271 10.609181 43 H 6.515035 8.776674 8.662088 13.614931 9.866105 44 H 3.376799 5.133239 5.001454 9.872528 6.121818 45 H 2.554162 3.920941 3.532024 8.118885 4.475608 46 H 2.763857 4.791732 4.182530 8.565556 5.078172 47 H 2.689342 4.480391 4.393034 9.430216 5.579039 48 H 3.434341 5.703696 5.399236 10.233829 6.521405 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029993 9.070183 9.021974 7.912633 6.702629 27 C 8.693315 9.599910 9.351895 8.128947 7.045050 28 C 10.076075 10.982816 10.710405 9.465630 8.406328 29 C 10.839063 11.845453 11.699282 10.509162 9.368511 30 C 10.323058 11.429469 11.446213 10.350764 9.121002 31 C 8.969704 10.100023 10.178269 9.135241 7.873609 32 H 7.940009 8.388783 8.111140 7.339522 6.831174 33 H 9.098681 10.063237 10.119433 9.214412 8.156616 34 H 5.101077 5.995403 5.840147 4.722240 3.528091 35 H 6.800793 8.069978 8.397427 7.540836 6.166305 36 H 2.928290 4.248913 5.272148 5.287059 4.290787 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656835 7.381817 6.399245 42 H 11.916353 12.911693 12.736605 11.525909 10.407256 43 H 11.054638 12.213251 12.312952 11.263354 10.000953 44 H 7.088643 8.245728 8.555087 7.776955 6.541110 45 H 5.419257 6.517940 6.812269 6.091278 4.901646 46 H 6.433256 7.420253 7.299569 6.144515 4.914670 47 H 6.774069 7.930421 8.086465 7.124117 5.812667 48 H 7.826001 8.928273 8.927704 7.816116 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617063 5.600426 6.418149 7.181283 7.195007 33 H 3.148035 3.671386 4.079986 4.070432 3.593768 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039790 4.996888 5.053580 4.100513 36 H 7.294823 8.306244 9.593929 10.024527 9.210555 37 H 8.335456 9.140016 10.509810 11.159181 10.518721 38 H 10.049601 10.624899 12.010017 12.843276 12.381184 39 H 8.134115 8.165320 9.447606 10.583602 10.567268 40 H 5.881380 6.107187 7.446002 8.457251 8.301760 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986116 4.051173 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321363 3.651458 4.732507 5.438058 5.221072 47 H 4.004027 4.723064 5.635203 5.956304 5.402181 48 H 2.662843 3.187454 3.923786 4.232179 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431164 5.025808 4.972416 0.000000 35 H 2.829448 7.117592 4.766482 3.474618 0.000000 36 H 7.850863 8.751722 8.539458 5.213484 5.205136 37 H 9.141944 8.403211 9.278386 5.631136 6.814877 38 H 11.035673 9.149040 10.906050 7.020042 8.938922 39 H 9.429250 7.385695 9.487476 5.010189 8.078587 40 H 7.113787 6.459175 7.565726 2.740086 5.624279 41 H 3.368892 5.262542 4.235269 3.170662 4.520356 42 H 3.389605 7.961220 4.837407 6.929718 6.060475 43 H 2.135752 7.984418 4.096575 6.552621 4.572645 44 H 2.806450 5.153991 2.676931 3.641783 2.557002 45 H 4.104403 4.599011 3.786428 2.555018 3.024796 46 H 4.246086 7.405776 6.245002 2.639544 3.062179 47 H 4.424393 8.587174 6.821985 3.871035 2.512282 48 H 3.062547 7.870446 5.725239 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301635 4.959088 4.305484 0.000000 40 H 4.763452 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082854 7.316255 5.416242 42 H 11.087530 12.242311 13.914820 11.558829 9.475837 43 H 9.723427 11.167111 13.133739 11.532074 9.223445 44 H 6.023908 7.103692 9.055075 8.290330 6.096536 45 H 4.826089 5.525879 7.338641 6.660624 4.587102 46 H 5.803136 6.868301 8.444940 6.372336 4.036995 47 H 5.371092 6.958229 8.858593 7.544102 5.157623 48 H 6.700426 8.105743 9.917383 8.081606 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986095 4.529430 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490515 6.393224 6.056352 4.762132 4.403987 47 H 4.891509 6.870271 5.982082 4.903904 4.822650 48 H 3.550605 5.129078 4.542023 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724285 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9604464719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000009 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3524 3446. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000020 0.000000614 0.000000216 2 9 0.000000280 0.000001062 0.000000651 3 9 -0.000000331 0.000000512 -0.000000043 4 8 -0.000000115 -0.000000031 -0.000000195 5 7 0.000000599 -0.000000072 0.000000286 6 7 0.000000749 -0.000000563 0.000000425 7 7 0.000000817 -0.000000469 0.000000508 8 7 -0.000000318 0.000000148 -0.000000194 9 7 -0.000000493 -0.000002021 -0.000001160 10 6 0.000000791 -0.000000701 0.000000255 11 6 0.000000951 0.000000069 0.000000611 12 6 0.000000422 0.000000012 0.000000425 13 6 0.000000069 0.000000343 0.000000174 14 6 -0.000000123 0.000000612 0.000000146 15 6 -0.000000535 0.000000732 -0.000000119 16 6 0.000000067 0.000000346 -0.000000019 17 6 -0.000000052 0.000000234 0.000000051 18 6 -0.000000227 -0.000000265 -0.000000048 19 6 -0.000000327 -0.000001762 -0.000000879 20 6 -0.000000207 -0.000000523 -0.000000301 21 6 -0.000000091 -0.000000723 -0.000000363 22 6 -0.000000123 -0.000001097 -0.000000595 23 6 -0.000000381 -0.000001300 -0.000000740 24 6 -0.000000479 -0.000001121 -0.000000781 25 6 -0.000000318 -0.000000758 -0.000000548 26 6 0.000000021 0.000000555 0.000000239 27 6 -0.000000120 0.000000440 0.000000023 28 6 -0.000000171 0.000000599 0.000000180 29 6 -0.000000044 0.000000995 0.000000344 30 6 0.000000157 0.000001120 0.000000477 31 6 0.000000178 0.000000922 0.000000489 32 1 0.000000855 -0.000001008 0.000000256 33 1 0.000000821 0.000000221 0.000000705 34 1 -0.000000245 -0.000000061 -0.000000093 35 1 -0.000000015 0.000000897 0.000000324 36 1 0.000000019 0.000000125 0.000000034 37 1 0.000000045 -0.000000561 -0.000000191 38 1 -0.000000062 -0.000001258 -0.000000534 39 1 -0.000000583 -0.000001307 -0.000000921 40 1 -0.000000492 -0.000000614 -0.000000587 41 1 -0.000000245 0.000000171 -0.000000133 42 1 -0.000000047 0.000001137 0.000000416 43 1 0.000000236 0.000001397 0.000000724 44 1 0.000000604 0.000000453 0.000000525 45 1 0.000000432 0.000000009 0.000000397 46 1 -0.000000695 0.000000541 -0.000000298 47 1 -0.000000688 0.000000972 -0.000000117 48 1 -0.000000568 0.000000975 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 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 0.000000248 RMS 0.000000049 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -1.96D-11 DEPred=-1.25D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 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 0.00295 0.00324 0.00412 0.00655 Eigenvalues --- 0.00808 0.00960 0.01126 0.01385 0.01636 Eigenvalues --- 0.01806 0.01922 0.02047 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02188 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02424 Eigenvalues --- 0.02498 0.02514 0.03253 0.04657 0.04682 Eigenvalues --- 0.04943 0.05138 0.05466 0.05553 0.05596 Eigenvalues --- 0.05804 0.05962 0.06747 0.06884 0.07317 Eigenvalues --- 0.07445 0.08575 0.08608 0.09826 0.12747 Eigenvalues --- 0.15046 0.15597 0.15780 0.15847 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16079 0.16168 0.16855 0.18336 Eigenvalues --- 0.19023 0.19402 0.20821 0.22019 0.22176 Eigenvalues --- 0.22421 0.22934 0.23277 0.23408 0.23989 Eigenvalues --- 0.24436 0.24676 0.24850 0.24925 0.25007 Eigenvalues --- 0.25136 0.25348 0.25809 0.26079 0.27376 Eigenvalues --- 0.27785 0.29535 0.29817 0.30670 0.31437 Eigenvalues --- 0.32860 0.33634 0.34455 0.34508 0.34546 Eigenvalues --- 0.34660 0.34695 0.34819 0.35337 0.35419 Eigenvalues --- 0.35421 0.35470 0.35494 0.35495 0.35664 Eigenvalues --- 0.35787 0.35962 0.36015 0.36603 0.36895 Eigenvalues --- 0.40311 0.40370 0.41049 0.41996 0.42456 Eigenvalues --- 0.43006 0.44539 0.45511 0.46030 0.46743 Eigenvalues --- 0.46860 0.46960 0.47589 0.47782 0.48103 Eigenvalues --- 0.48513 0.49052 0.49278 0.51111 0.51922 Eigenvalues --- 0.52579 0.53978 0.54405 0.56535 0.59608 Eigenvalues --- 0.63062 0.68221 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.22686227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77743837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -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 0.000027 0.000004 NO Predicted change in Energy=-1.071919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976612 6.695390 2 9 0 -1.994763 10.815127 2.800207 3 9 0 2.387001 9.360154 -0.036055 4 8 0 1.081040 8.426397 4.479611 5 7 0 1.111818 11.204082 5.090517 6 7 0 2.122455 10.931601 5.940771 7 7 0 2.691238 12.623094 4.552816 8 7 0 -0.489712 7.380869 6.490455 9 7 0 3.765514 4.212374 11.970404 10 6 0 3.042669 11.807314 5.578963 11 6 0 1.467944 12.209530 4.271982 12 6 0 -0.110354 10.433929 5.116188 13 6 0 -0.055254 9.193683 4.184244 14 6 0 -1.352893 8.342839 4.379036 15 6 0 -1.366120 7.118931 3.456153 16 6 0 -1.476019 7.894194 5.808475 17 6 0 -2.183960 7.277358 8.050516 18 6 0 -0.864687 7.031799 7.769188 19 6 0 2.980419 4.692446 11.260117 20 6 0 0.122880 6.437197 8.679386 21 6 0 -0.115379 6.360312 10.059258 22 6 0 0.815467 5.786668 10.908696 23 6 0 2.015176 5.282148 10.387290 24 6 0 2.268692 5.360174 9.011600 25 6 0 1.328062 5.933181 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289438 1.978299 28 6 0 1.299924 9.719922 0.665795 29 6 0 0.336116 10.505729 0.054415 30 6 0 -0.782374 10.869068 0.796877 31 6 0 -0.895017 10.438600 2.108454 32 1 0 4.000054 11.862269 6.079865 33 1 0 0.813306 12.606025 3.508338 34 1 0 0.898012 7.979858 5.329454 35 1 0 -2.211510 8.977295 4.142465 36 1 0 -2.733956 7.070005 8.957310 37 1 0 -1.029266 6.766997 10.479612 38 1 0 0.623749 5.734157 11.974943 39 1 0 3.197079 4.969539 8.608860 40 1 0 1.518918 5.987290 7.104951 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459685 10.823444 -0.974742 43 1 0 -1.569166 11.481947 0.371104 44 1 0 -0.941534 11.084419 4.839191 45 1 0 -0.251351 10.109629 6.148702 46 1 0 -0.485223 6.498881 3.638145 47 1 0 -2.260574 6.517135 3.635745 48 1 0 -1.365651 7.427273 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879130 5.595347 2.844238 0.000000 6 N 5.931134 5.179594 6.185619 3.081490 1.348542 7 N 7.626768 5.319680 5.638890 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683440 13.136019 9.004242 10.161640 10 C 7.211558 5.837949 6.160107 4.060439 2.081023 11 C 6.590669 4.012583 5.246217 3.808530 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002816 5.874926 2.437442 3.842879 15 C 3.712551 3.806221 5.595043 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919705 18 C 2.540641 6.346764 8.770207 4.068424 5.337584 19 C 8.183174 11.567615 12.236958 7.970275 9.162807 20 C 3.979680 7.629904 9.467250 4.744797 6.048237 21 C 4.695256 8.721885 10.824800 6.068986 7.046738 22 C 6.069253 9.946376 11.620116 6.954987 7.955339 23 C 6.759236 10.210646 11.198861 6.757187 7.996322 24 C 6.292591 9.301342 9.893123 5.599211 7.131936 25 C 4.977814 7.982400 8.956524 4.461236 6.108831 26 C 5.260863 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143125 30 C 6.922453 2.342249 3.607704 4.795986 4.704842 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998873 6.913067 6.801984 4.784002 3.123128 33 H 6.772035 3.404999 5.057164 4.299342 2.134911 34 H 4.096909 4.775352 5.736810 0.977307 3.240127 35 H 2.843546 2.286102 6.225184 3.355301 4.111191 36 H 2.447726 7.244464 10.599508 6.036868 6.843439 37 H 4.419115 8.734575 11.356698 6.573204 7.301665 38 H 6.765922 10.809655 12.669688 7.977298 8.806453 39 H 7.118196 9.739947 9.729762 5.786034 7.456312 40 H 4.921994 7.361032 7.945046 3.610179 5.607013 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112080 43 H 7.364162 2.554668 4.507664 5.765398 5.434864 44 H 4.146837 2.310685 6.149817 3.359343 2.072134 45 H 3.494240 3.840525 6.765636 2.719265 2.043480 46 H 4.204422 4.648745 5.471407 2.622320 5.176760 47 H 3.462222 4.386515 6.569994 3.940022 5.954566 48 H 4.608835 3.468042 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176281 11.265651 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952695 0.000000 11 C 2.201441 1.321495 5.663039 11.335742 2.085602 12 C 2.431677 3.599826 3.369525 10.035456 3.470145 13 C 3.293655 4.409073 2.965410 10.001800 4.286425 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734103 6.925361 3.169178 10.357327 6.776775 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029073 8.036065 2.305424 7.756023 7.344844 18 C 5.241620 7.365611 1.377539 6.858436 6.547524 19 C 8.243700 10.390701 6.482215 1.162477 9.104984 20 C 5.630096 7.867043 2.461140 5.389751 6.853901 21 C 6.547253 8.798889 3.730687 4.829850 7.727623 22 C 7.270408 9.521158 4.875021 3.508333 8.343541 23 C 7.190226 9.401469 5.085707 2.591207 8.170284 24 C 6.363346 8.532837 4.248315 3.508909 7.344907 25 C 5.530702 7.726810 2.867742 4.831016 6.645553 26 C 4.018172 4.363533 4.421578 11.335382 4.647603 27 C 4.390444 4.473143 5.177656 11.501123 4.770116 28 C 5.474495 5.047088 6.526916 12.814305 5.615478 29 C 6.166163 5.501404 7.202038 13.905319 6.288099 30 C 5.907757 5.408296 6.683563 13.778337 6.195127 31 C 4.902534 4.858821 5.358723 12.559638 5.424314 32 H 2.100207 2.150286 6.356849 9.657865 1.081900 33 H 3.230217 2.148920 6.155740 12.279067 3.145710 34 H 3.253576 5.037704 1.905909 8.155901 4.394455 35 H 5.082959 6.123494 3.320575 10.941020 6.138317 36 H 6.898996 8.925754 3.349423 7.712840 8.199068 37 H 6.919418 9.124852 4.072018 5.633691 8.124150 38 H 8.103751 10.335373 5.833616 3.490922 9.145654 39 H 6.619645 8.676651 4.888209 3.492334 7.480594 40 H 5.115250 7.205666 2.520766 5.645366 6.206702 41 H 4.181990 4.544840 4.920315 10.692514 4.576244 42 H 7.113425 6.226754 8.275375 14.906762 7.112725 43 H 6.704636 6.077826 7.445167 14.691810 6.963956 44 H 3.259580 3.955574 4.080086 10.965195 4.116275 45 H 2.520680 4.186070 2.760388 9.208965 3.749308 46 H 5.634810 6.959347 2.985564 9.629301 6.662752 47 H 6.634124 7.914808 3.468624 10.540029 7.738636 48 H 6.076924 6.932240 4.175810 11.318463 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669275 18 C 6.669372 4.379716 4.263888 3.667465 4.342959 19 C 10.374399 8.959094 8.918768 8.913598 9.256461 20 C 7.386084 5.359538 5.276007 4.929745 5.473942 21 C 8.379310 6.405336 6.522836 6.142213 6.763198 22 C 9.258772 7.483805 7.588423 7.339773 7.878747 23 C 9.256623 7.670935 7.620010 7.537296 7.927647 24 C 8.367727 6.824741 6.587859 6.593392 6.867902 25 C 7.390098 5.626449 5.332703 5.231832 5.558173 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687413 5.081933 4.350877 5.121835 5.093116 30 C 4.351680 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211550 6.628216 7.627512 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396953 2.661719 1.921872 2.470146 3.062147 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125453 5.740513 5.870911 4.948538 5.668870 37 H 8.625074 6.561791 6.816829 6.309124 7.040334 38 H 10.098452 8.346813 8.551278 8.271042 8.857029 39 H 8.614864 7.279933 6.928080 7.069145 7.210621 40 H 6.837001 5.136371 4.614055 4.607225 4.787252 41 H 4.018397 3.823965 2.724617 3.859938 3.813275 42 H 5.519595 6.129934 5.434742 6.172663 6.057211 43 H 4.997025 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732519 4.175740 46 H 6.068618 4.220159 2.782994 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501356 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401810 26 C 3.860725 6.240627 5.749225 10.281076 6.755799 27 C 4.868264 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897843 9.538792 30 C 5.869168 8.214628 7.958928 12.719617 9.088175 31 C 4.527882 6.852950 6.606899 11.479992 7.760444 32 H 6.768060 7.946502 7.060663 8.903990 7.156912 33 H 5.721275 7.616408 7.214049 11.287656 8.079039 34 H 2.423390 4.170879 3.155666 7.093395 3.768644 35 H 2.118878 4.261855 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825939 2.737571 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050814 9.622205 13.915279 10.609184 43 H 6.515033 8.776669 8.662087 13.614942 9.866108 44 H 3.376791 5.133220 5.001452 9.872554 6.121826 45 H 2.554157 3.920922 3.532024 8.118914 4.475619 46 H 2.763857 4.791738 4.182525 8.565532 5.078160 47 H 2.689344 4.480403 4.393031 9.430193 5.579028 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029990 9.070183 9.021982 7.912648 6.702642 27 C 8.693311 9.599908 9.351902 8.128961 7.045063 28 C 10.076072 10.982815 10.710410 9.465642 8.406339 29 C 10.839060 11.845453 11.699288 10.509175 9.368522 30 C 10.323055 11.429470 11.446221 10.350778 9.121013 31 C 8.969702 10.100024 10.178278 9.135255 7.873622 32 H 7.940019 8.388810 8.111205 7.339614 6.831251 33 H 9.098678 10.063247 10.119469 9.214467 8.156663 34 H 5.101072 5.995402 5.840154 4.722257 3.528108 35 H 6.800794 8.069980 8.397429 7.540839 6.166307 36 H 2.928292 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036096 8.656841 7.381831 6.399259 42 H 11.916350 12.911692 12.736611 11.525920 10.407266 43 H 11.054636 12.213253 12.312960 11.263367 10.000964 44 H 7.088641 8.245733 8.555109 7.776988 6.541138 45 H 5.419254 6.517947 6.812293 6.091315 4.901681 46 H 6.433249 7.420241 7.299548 6.144488 4.914645 47 H 6.774066 7.930412 8.086444 7.124088 5.812640 48 H 7.825996 8.928264 8.927688 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600418 6.418139 7.181273 7.195000 33 H 3.148047 3.671404 4.080004 4.070446 3.593776 34 H 3.193333 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335446 9.140005 10.509800 11.159172 10.518712 38 H 10.049598 10.624893 12.010011 12.843272 12.381182 39 H 8.134136 8.165341 9.447625 10.583621 10.567288 40 H 5.881401 6.107209 7.446022 8.457268 8.301777 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221076 47 H 4.004030 4.723071 5.635210 5.956309 5.402182 48 H 2.662847 3.187461 3.923793 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025823 4.972430 0.000000 35 H 2.829447 7.117593 4.766478 3.474615 0.000000 36 H 7.850856 8.751707 8.539431 5.213478 5.205135 37 H 9.141935 8.403192 9.278361 5.631124 6.814877 38 H 11.035671 9.149052 10.906049 7.020037 8.938923 39 H 9.429271 7.385819 9.487551 5.010213 8.078591 40 H 7.113805 6.459274 7.565789 2.740117 5.624282 41 H 3.368892 5.262535 4.235287 3.170664 4.520359 42 H 3.389605 7.961209 4.837421 6.929718 6.060475 43 H 2.135752 7.984410 4.096579 6.552620 4.572642 44 H 2.806451 5.153990 2.676923 3.641783 2.556998 45 H 4.104404 4.599014 3.786425 2.555020 3.024796 46 H 4.246088 7.405784 6.245016 2.639538 3.062179 47 H 4.424393 8.587179 6.821990 3.871030 2.512281 48 H 3.062549 7.870448 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456670 0.000000 39 H 6.301630 4.959089 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801705 10.082848 7.316277 5.416266 42 H 11.087528 12.242302 13.914816 11.558847 9.475853 43 H 9.723420 11.167103 13.133737 11.532093 9.223460 44 H 6.023886 7.103674 9.055075 8.290373 6.096574 45 H 4.826066 5.525859 7.338640 6.660673 4.587149 46 H 5.803145 6.868300 8.444930 6.372303 4.036961 47 H 5.371108 6.958237 8.858589 7.544064 5.157585 48 H 6.700434 8.105743 9.917376 8.081581 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772397 0.000000 46 H 3.490528 6.393231 6.056355 4.762131 4.403986 47 H 4.891519 6.870276 5.982081 4.903899 4.822649 48 H 3.550613 5.129083 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597150946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000009 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000070 0.000000562 0.000000259 2 9 0.000000359 0.000001062 0.000000621 3 9 -0.000000293 0.000000465 -0.000000063 4 8 -0.000000073 0.000000005 -0.000000105 5 7 0.000000637 -0.000000181 0.000000510 6 7 0.000000556 -0.000000420 0.000000167 7 7 0.000001087 -0.000000362 0.000000498 8 7 -0.000000121 -0.000000111 -0.000000073 9 7 -0.000000467 -0.000002013 -0.000001133 10 6 0.000000842 -0.000000772 0.000000415 11 6 0.000000633 -0.000000222 0.000000578 12 6 0.000000514 0.000000273 0.000000329 13 6 0.000000020 0.000000415 0.000000134 14 6 -0.000000189 0.000000575 0.000000081 15 6 -0.000000537 0.000000849 -0.000000046 16 6 -0.000000196 0.000000403 0.000000166 17 6 -0.000000051 0.000000106 -0.000000067 18 6 -0.000000056 0.000000002 -0.000000203 19 6 -0.000000196 -0.000001831 -0.000000781 20 6 -0.000000222 -0.000000536 -0.000000415 21 6 -0.000000129 -0.000000709 -0.000000440 22 6 -0.000000297 -0.000001083 -0.000000476 23 6 -0.000000381 -0.000001278 -0.000000806 24 6 -0.000000418 -0.000001097 -0.000000911 25 6 -0.000000498 -0.000000689 -0.000000576 26 6 0.000000004 0.000000557 0.000000246 27 6 -0.000000133 0.000000392 0.000000068 28 6 -0.000000207 0.000000669 0.000000113 29 6 0.000000004 0.000000978 0.000000368 30 6 0.000000132 0.000001124 0.000000579 31 6 0.000000080 0.000000933 0.000000441 32 1 0.000000924 -0.000001028 0.000000247 33 1 0.000000822 0.000000266 0.000000671 34 1 -0.000000076 -0.000000218 -0.000000092 35 1 -0.000000021 0.000000869 0.000000329 36 1 -0.000000050 0.000000126 0.000000020 37 1 0.000000056 -0.000000607 -0.000000182 38 1 -0.000000067 -0.000001278 -0.000000507 39 1 -0.000000547 -0.000001267 -0.000000908 40 1 -0.000000449 -0.000000569 -0.000000553 41 1 -0.000000262 0.000000126 -0.000000124 42 1 -0.000000048 0.000001139 0.000000405 43 1 0.000000256 0.000001401 0.000000722 44 1 0.000000548 0.000000422 0.000000630 45 1 0.000000486 0.000000043 0.000000307 46 1 -0.000000664 0.000000537 -0.000000281 47 1 -0.000000674 0.000000979 -0.000000115 48 1 -0.000000565 0.000000994 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 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 0.000000259 RMS 0.000000061 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= -5.46D-12 DEPred=-1.07D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 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 --- 0.00178 0.00302 0.00324 0.00415 0.00677 Eigenvalues --- 0.00813 0.00950 0.01118 0.01388 0.01636 Eigenvalues --- 0.01807 0.01923 0.02047 0.02073 0.02080 Eigenvalues --- 0.02139 0.02149 0.02181 0.02187 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02419 Eigenvalues --- 0.02497 0.02518 0.03247 0.04647 0.04682 Eigenvalues --- 0.04899 0.05130 0.05467 0.05555 0.05594 Eigenvalues --- 0.05795 0.05947 0.06749 0.06873 0.07313 Eigenvalues --- 0.07450 0.08564 0.08612 0.09811 0.12758 Eigenvalues --- 0.15095 0.15598 0.15776 0.15833 0.15960 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16080 0.16171 0.16890 0.18223 Eigenvalues --- 0.18988 0.19399 0.20799 0.21992 0.22056 Eigenvalues --- 0.22369 0.22934 0.23280 0.23406 0.23992 Eigenvalues --- 0.24419 0.24678 0.24848 0.24929 0.25007 Eigenvalues --- 0.25136 0.25347 0.25811 0.26057 0.27439 Eigenvalues --- 0.27795 0.29540 0.29828 0.30688 0.31447 Eigenvalues --- 0.32849 0.33631 0.34452 0.34507 0.34542 Eigenvalues --- 0.34643 0.34695 0.34818 0.35337 0.35419 Eigenvalues --- 0.35421 0.35470 0.35494 0.35495 0.35665 Eigenvalues --- 0.35786 0.35961 0.36012 0.36607 0.36903 Eigenvalues --- 0.40291 0.40365 0.41095 0.42010 0.42450 Eigenvalues --- 0.43009 0.44542 0.45514 0.45944 0.46729 Eigenvalues --- 0.46866 0.46960 0.47594 0.47786 0.48103 Eigenvalues --- 0.48519 0.49069 0.49286 0.51086 0.51897 Eigenvalues --- 0.52533 0.53977 0.54397 0.56544 0.59620 Eigenvalues --- 0.63091 0.68207 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.91907231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78342904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.148137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964498 7.976582 6.695380 2 9 0 -1.994760 10.815147 2.800217 3 9 0 2.386978 9.360135 -0.036066 4 8 0 1.081032 8.426391 4.479606 5 7 0 1.111834 11.204066 5.090522 6 7 0 2.122460 10.931579 5.940787 7 7 0 2.691282 12.623046 4.552817 8 7 0 -0.489717 7.380876 6.490455 9 7 0 3.765535 4.212431 11.970414 10 6 0 3.042692 11.807274 5.578976 11 6 0 1.467984 12.209498 4.271977 12 6 0 -0.110348 10.433929 5.116190 13 6 0 -0.055259 9.193683 4.184244 14 6 0 -1.352902 8.342846 4.379037 15 6 0 -1.366140 7.118944 3.456149 16 6 0 -1.476027 7.894194 5.808474 17 6 0 -2.183973 7.277328 8.050505 18 6 0 -0.864695 7.031791 7.769183 19 6 0 2.980434 4.692490 11.260123 20 6 0 0.122877 6.437199 8.679384 21 6 0 -0.115405 6.360269 10.059250 22 6 0 0.815447 5.786639 10.908691 23 6 0 2.015185 5.282177 10.387293 24 6 0 2.268723 5.360247 9.011610 25 6 0 1.328086 5.933240 8.170890 26 6 0 0.068973 9.646648 2.734864 27 6 0 1.185367 9.289429 1.978293 28 6 0 1.299908 9.719914 0.665789 29 6 0 0.336106 10.505732 0.054415 30 6 0 -0.782377 10.869081 0.796882 31 6 0 -0.895019 10.438611 2.108460 32 1 0 4.000073 11.862219 6.079885 33 1 0 0.813358 12.605994 3.508322 34 1 0 0.898006 7.979854 5.329450 35 1 0 -2.211517 8.977309 4.142473 36 1 0 -2.733972 7.069961 8.957293 37 1 0 -1.029314 6.766908 10.479598 38 1 0 0.623710 5.734093 11.974932 39 1 0 3.197132 4.969658 8.608876 40 1 0 1.518960 5.987384 7.104964 41 1 0 1.958291 8.675413 2.423406 42 1 0 0.459673 10.823446 -0.974741 43 1 0 -1.569165 11.481968 0.371113 44 1 0 -0.941520 11.084429 4.839195 45 1 0 -0.251347 10.109628 6.148703 46 1 0 -0.485245 6.498889 3.638133 47 1 0 -2.260596 6.517151 3.635742 48 1 0 -1.365674 7.427290 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916313 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634469 4.241108 4.792563 0.000000 5 N 5.441388 3.879134 5.595353 2.844231 0.000000 6 N 5.931152 5.179598 6.185643 3.081492 1.348542 7 N 7.626798 5.319689 5.638886 4.495573 2.190270 8 N 2.553703 5.260914 7.401913 2.757511 4.375107 9 N 9.342813 12.683428 13.136012 9.004233 10.161595 10 C 7.211580 5.837956 6.160125 4.060430 2.081023 11 C 6.590702 4.012591 5.246203 3.808509 1.344526 12 C 4.083940 3.009994 5.825411 2.419676 1.444818 13 C 4.031229 2.882071 4.878857 1.402546 2.495012 14 C 2.845494 3.002819 5.874922 2.437443 3.842878 15 C 3.712535 3.806222 5.595033 2.957285 5.049729 16 C 1.734629 4.225004 7.157544 2.930473 4.262363 17 C 1.713050 6.333836 9.519680 4.973120 5.919723 18 C 2.540641 6.346767 8.770204 4.068425 5.337581 19 C 8.183175 11.567605 12.236951 7.970267 9.162765 20 C 3.979680 7.629902 9.467247 4.744795 6.048222 21 C 4.695255 8.721895 10.824810 6.068999 7.046754 22 C 6.069252 9.946381 11.620123 6.954995 7.955341 23 C 6.759237 10.210638 11.198856 6.757181 7.996287 24 C 6.292594 9.301323 9.893104 5.599188 7.131868 25 C 4.977816 7.982383 8.956504 4.461212 6.108767 26 C 5.260871 2.372478 3.623988 2.357417 3.010355 27 C 6.418400 3.621681 2.346596 2.648072 3.654752 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835369 3.614983 2.350884 4.945795 5.143131 30 C 6.922462 2.342249 3.607705 4.795986 4.704848 31 C 5.602158 1.352677 4.066154 3.684582 3.675062 32 H 7.998891 6.913074 6.802011 4.783995 3.123128 33 H 6.772074 3.405007 5.057130 4.299316 2.134911 34 H 4.096915 4.775353 5.736809 0.977307 3.240117 35 H 2.843549 2.286106 6.225182 3.355301 4.111193 36 H 2.447725 7.244476 10.599506 6.036874 6.843462 37 H 4.419112 8.734598 11.356719 6.573230 7.301714 38 H 6.765920 10.809667 12.669703 7.977314 8.806474 39 H 7.118198 9.739918 9.729730 5.785997 7.456214 40 H 4.921999 7.361003 7.945011 3.610131 5.606916 41 H 6.555301 4.510771 2.588748 2.249345 3.771483 42 H 8.869067 4.502735 2.595554 5.990147 6.112087 43 H 7.364172 2.554668 4.507664 5.765397 5.434869 44 H 4.146875 2.310683 6.149818 3.359343 2.072135 45 H 3.494270 3.840521 6.765639 2.719266 2.043479 46 H 4.204407 4.648744 5.471392 2.622321 5.176755 47 H 3.462196 4.386518 6.569983 3.940023 5.954565 48 H 4.608821 3.468041 4.877582 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442195 6.430672 0.000000 9 N 9.176222 11.265576 7.627330 0.000000 10 C 1.320823 1.357194 5.736000 9.952618 0.000000 11 C 2.201441 1.321496 5.663023 11.335685 2.085602 12 C 2.431676 3.599826 3.369518 10.035431 3.470145 13 C 3.293659 4.409066 2.965406 10.001789 4.286424 14 C 4.606381 5.891157 2.475593 10.044288 5.723928 15 C 5.734104 6.925351 3.169186 10.357346 6.776771 16 C 4.710873 6.426910 1.304377 8.888130 5.981946 17 C 6.029082 8.036083 2.305424 7.756025 7.344855 18 C 5.241610 7.365603 1.377539 6.858437 6.547512 19 C 8.243645 10.390634 6.482215 1.162477 9.104913 20 C 5.630071 7.867017 2.461139 5.389752 6.853871 21 C 6.547263 8.798901 3.730689 4.829850 7.727631 22 C 7.270403 9.521153 4.875024 3.508333 8.343531 23 C 7.190178 9.401413 5.085708 2.591207 8.170224 24 C 6.363260 8.532739 4.248312 3.508910 7.344804 25 C 5.530622 7.726723 2.867738 4.831017 6.645461 26 C 4.018184 4.363530 4.421575 11.335372 4.647610 27 C 4.390462 4.473137 5.177652 11.501115 4.770127 28 C 5.474516 5.047086 6.526912 12.814297 5.615494 29 C 6.166181 5.501408 7.202036 13.905310 6.288115 30 C 5.907769 5.408303 6.683561 13.778327 6.195141 31 C 4.902544 4.858826 5.358722 12.559627 5.424324 32 H 2.100207 2.150286 6.356824 9.657773 1.081900 33 H 3.230216 2.148920 6.155727 12.279016 3.145710 34 H 3.253568 5.037681 1.905907 8.155893 4.394438 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.899010 8.925780 3.349424 7.712844 8.199085 37 H 6.919463 9.124907 4.072024 5.633690 8.124199 38 H 8.103766 10.335392 5.833619 3.490922 9.145669 39 H 6.619526 8.676511 4.888204 3.492335 7.480450 40 H 5.115134 7.205540 2.520760 5.645366 6.206570 41 H 4.182010 4.544829 4.920310 10.692506 4.576254 42 H 7.113444 6.226760 8.275372 14.906753 7.112743 43 H 6.704647 6.077837 7.445166 14.691799 6.963970 44 H 3.259577 3.955579 4.080084 10.965172 4.116276 45 H 2.520673 4.186071 2.760380 9.208940 3.749304 46 H 5.634810 6.959330 2.985576 9.629326 6.662744 47 H 6.634123 7.914801 3.468633 10.540054 7.738631 48 H 6.076929 6.932231 4.175818 11.318482 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563887 0.000000 15 C 5.883160 3.914317 2.559897 1.532918 0.000000 16 C 5.445170 2.965567 2.519003 1.503243 2.479218 17 C 7.206967 4.782704 4.811633 3.912248 4.669266 18 C 6.669370 4.379721 4.263889 3.667466 4.342961 19 C 10.374348 8.959072 8.918758 8.913599 9.256479 20 C 7.386067 5.359533 5.276004 4.929746 5.473950 21 C 8.379327 6.405354 6.522848 6.142217 6.763200 22 C 9.258774 7.483813 7.588430 7.339776 7.878752 23 C 9.256581 7.670916 7.620002 7.537297 7.927662 24 C 8.367648 6.824699 6.587836 6.593390 6.867925 25 C 7.390027 5.626409 5.332680 5.231830 5.558195 26 C 3.299719 2.514494 1.523586 2.534746 2.994844 27 C 3.723930 3.582618 2.532694 3.619723 3.661318 28 C 4.385301 4.722786 3.806957 4.766752 4.653919 29 C 4.687408 5.081933 4.350877 5.121833 5.093110 30 C 4.351680 4.392880 3.848360 4.420316 4.634221 31 C 3.660687 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211550 6.628213 7.627509 33 H 1.081162 2.855930 3.585419 4.860582 5.904291 34 H 4.396932 2.661718 1.921873 2.470149 3.062153 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125482 5.740536 5.870919 4.948537 5.668859 37 H 8.625129 6.561835 6.816854 6.309131 7.040328 38 H 10.098475 8.346835 8.551292 8.271047 8.857031 39 H 8.614751 7.279872 6.928045 7.069141 7.210651 40 H 6.836894 5.136305 4.614015 4.607220 4.787284 41 H 4.018379 3.823967 2.724617 3.859934 3.813265 42 H 5.519591 6.129934 5.434742 6.172661 6.057204 43 H 4.997030 5.073686 4.697672 5.095518 5.347396 44 H 2.719049 1.091203 2.188455 2.810205 4.221160 45 H 3.299645 1.091392 2.176351 2.732519 4.175740 46 H 6.068601 4.220159 2.782992 2.168397 1.092503 47 H 6.834465 4.707063 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025727 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860726 6.240632 5.749225 10.281067 6.755797 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122603 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983922 8.545633 12.897835 9.538790 30 C 5.869170 8.214633 7.958929 12.719608 9.088173 31 C 4.527884 6.852957 6.606901 11.479982 7.760442 32 H 6.768054 7.946508 7.060646 8.903905 7.156876 33 H 5.721280 7.616436 7.214051 11.287612 8.079027 34 H 2.423393 4.170885 3.155667 7.093388 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699571 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825943 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673955 3.406734 39 H 6.183331 5.881617 4.632053 2.674489 3.407300 40 H 3.779783 4.033574 2.685849 4.591079 2.151785 41 H 4.885030 7.125814 6.264828 9.746590 6.893156 42 H 7.638028 10.050816 9.622205 13.915271 10.609181 43 H 6.515035 8.776676 8.662089 13.614933 9.866106 44 H 3.376803 5.133246 5.001460 9.872534 6.121824 45 H 2.554162 3.920946 3.532029 8.118892 4.475614 46 H 2.763857 4.791729 4.182528 8.565556 5.078171 47 H 2.689341 4.480387 4.393032 9.430216 5.579037 48 H 3.434341 5.703694 5.399235 10.233829 6.521404 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030001 9.070190 9.021974 7.912627 6.702622 27 C 8.693322 9.599915 9.351895 8.128940 7.045042 28 C 10.076081 10.982822 10.710404 9.465622 8.406320 29 C 10.839070 11.845459 11.699282 10.509156 9.368504 30 C 10.323065 11.429476 11.446214 10.350758 9.120996 31 C 8.969712 10.100030 10.178270 9.135236 7.873603 32 H 7.940022 8.388795 8.111134 7.339497 6.831149 33 H 9.098699 10.063253 10.119433 9.214396 8.156600 34 H 5.101084 5.995409 5.840147 4.722235 3.528084 35 H 6.800796 8.069981 8.397427 7.540834 6.166303 36 H 2.928287 4.248911 5.272149 5.287063 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244162 9.036103 8.656834 7.381810 6.399237 42 H 11.916360 12.911699 12.736605 11.525902 10.407249 43 H 11.054646 12.213258 12.312953 11.263349 10.000948 44 H 7.088662 8.245744 8.555093 7.776951 6.541104 45 H 5.419275 6.517957 6.812275 6.091273 4.901639 46 H 6.433252 7.420250 7.299568 6.144518 4.914673 47 H 6.774061 7.930414 8.086464 7.124122 5.812672 48 H 7.825999 8.928271 8.927703 7.816118 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600435 6.418161 7.181295 7.195017 33 H 3.148026 3.671373 4.079973 4.070423 3.593764 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039791 4.996888 5.053580 4.100514 36 H 7.294824 8.306244 9.593929 10.024527 9.210556 37 H 8.335469 9.140028 10.509822 11.159194 10.518735 38 H 10.049612 10.624908 12.010026 12.843286 12.381195 39 H 8.134103 8.165308 9.447593 10.583591 10.567257 40 H 5.881365 6.107171 7.445988 8.457237 8.301748 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051171 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651456 4.732505 5.438055 5.221070 47 H 4.004027 4.723063 5.635202 5.956303 5.402180 48 H 2.662843 3.187453 3.923784 4.232177 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094465 4.161885 0.000000 34 H 4.431164 5.025806 4.972408 0.000000 35 H 2.829449 7.117592 4.766484 3.474617 0.000000 36 H 7.850865 8.751718 8.539467 5.213484 5.205135 37 H 9.141958 8.403237 9.278419 5.631148 6.814883 38 H 11.035684 9.149062 10.906076 7.020051 8.938926 39 H 9.429240 7.385655 9.487447 5.010179 8.078583 40 H 7.113774 6.459133 7.565693 2.740068 5.624275 41 H 3.368893 5.262551 4.235254 3.170662 4.520357 42 H 3.389605 7.961233 4.837399 6.929718 6.060475 43 H 2.135752 7.984427 4.096575 6.552621 4.572645 44 H 2.806449 5.153990 2.676935 3.641785 2.557003 45 H 4.104402 4.599009 3.786430 2.555020 3.024793 46 H 4.246084 7.405777 6.244994 2.639544 3.062179 47 H 4.424392 8.587174 6.821982 3.871035 2.512282 48 H 3.062545 7.870450 5.725232 3.737053 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801727 10.082863 7.316241 5.416225 42 H 11.087531 12.242323 13.914830 11.558817 9.475824 43 H 9.723429 11.167125 13.133750 11.532064 9.223433 44 H 6.023916 7.103720 9.055098 8.290317 6.096519 45 H 4.826093 5.525908 7.338663 6.660612 4.587082 46 H 5.803134 6.868296 8.444934 6.372342 4.037003 47 H 5.371088 6.958217 8.858583 7.544110 5.157635 48 H 6.700423 8.105740 9.917380 8.081608 5.697167 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986093 4.529429 0.000000 45 H 4.562599 7.194342 6.082804 1.772396 0.000000 46 H 3.490514 6.393222 6.056350 4.762133 4.403988 47 H 4.891509 6.870270 5.982080 4.903905 4.822649 48 H 3.550605 5.129076 4.542021 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724285 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9603768495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000007 -0.000013 0.000017 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000001 0.000000595 0.000000218 2 9 0.000000293 0.000001053 0.000000640 3 9 -0.000000317 0.000000514 -0.000000062 4 8 -0.000000107 -0.000000016 -0.000000286 5 7 0.000000564 -0.000000017 0.000000199 6 7 0.000000827 -0.000000595 0.000000564 7 7 0.000000720 -0.000000499 0.000000474 8 7 -0.000000365 0.000000211 -0.000000271 9 7 -0.000000502 -0.000002013 -0.000001169 10 6 0.000000778 -0.000000723 0.000000208 11 6 0.000000996 0.000000151 0.000000643 12 6 0.000000419 -0.000000082 0.000000389 13 6 0.000000104 0.000000399 0.000000155 14 6 -0.000000131 0.000000553 0.000000182 15 6 -0.000000532 0.000000732 -0.000000110 16 6 0.000000082 0.000000363 -0.000000049 17 6 -0.000000087 0.000000280 0.000000012 18 6 -0.000000226 -0.000000335 0.000000039 19 6 -0.000000379 -0.000001734 -0.000000929 20 6 -0.000000188 -0.000000517 -0.000000286 21 6 -0.000000073 -0.000000738 -0.000000385 22 6 0.000000005 -0.000001135 -0.000000625 23 6 -0.000000446 -0.000001268 -0.000000732 24 6 -0.000000503 -0.000001136 -0.000000713 25 6 -0.000000290 -0.000000777 -0.000000517 26 6 0.000000040 0.000000552 0.000000227 27 6 -0.000000123 0.000000445 0.000000023 28 6 -0.000000197 0.000000597 0.000000223 29 6 -0.000000019 0.000000998 0.000000320 30 6 0.000000154 0.000001124 0.000000479 31 6 0.000000163 0.000000923 0.000000515 32 1 0.000000855 -0.000001013 0.000000254 33 1 0.000000833 0.000000212 0.000000743 34 1 -0.000000276 -0.000000080 -0.000000006 35 1 -0.000000001 0.000000902 0.000000331 36 1 0.000000023 0.000000114 0.000000060 37 1 0.000000038 -0.000000541 -0.000000184 38 1 -0.000000049 -0.000001249 -0.000000550 39 1 -0.000000600 -0.000001314 -0.000000908 40 1 -0.000000500 -0.000000631 -0.000000600 41 1 -0.000000258 0.000000180 -0.000000137 42 1 -0.000000046 0.000001137 0.000000414 43 1 0.000000229 0.000001401 0.000000721 44 1 0.000000608 0.000000453 0.000000520 45 1 0.000000441 0.000000037 0.000000417 46 1 -0.000000701 0.000000548 -0.000000304 47 1 -0.000000689 0.000000964 -0.000000127 48 1 -0.000000568 0.000000973 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 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 0.000000324 RMS 0.000000069 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= -5.91D-12 DEPred=-2.15D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 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 0.00660 Eigenvalues --- 0.00810 0.00962 0.01126 0.01386 0.01637 Eigenvalues --- 0.01806 0.01922 0.02047 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02188 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02234 0.02238 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02499 0.02515 0.03254 0.04660 0.04681 Eigenvalues --- 0.04948 0.05138 0.05466 0.05553 0.05596 Eigenvalues --- 0.05808 0.05968 0.06749 0.06885 0.07338 Eigenvalues --- 0.07447 0.08575 0.08608 0.09830 0.12747 Eigenvalues --- 0.15033 0.15599 0.15787 0.15845 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16080 0.16168 0.16859 0.18344 Eigenvalues --- 0.19032 0.19403 0.20836 0.22019 0.22186 Eigenvalues --- 0.22419 0.22937 0.23273 0.23411 0.23987 Eigenvalues --- 0.24433 0.24669 0.24847 0.24926 0.25007 Eigenvalues --- 0.25138 0.25348 0.25810 0.26091 0.27353 Eigenvalues --- 0.27786 0.29540 0.29817 0.30659 0.31439 Eigenvalues --- 0.32864 0.33628 0.34455 0.34507 0.34547 Eigenvalues --- 0.34662 0.34694 0.34819 0.35337 0.35419 Eigenvalues --- 0.35422 0.35470 0.35494 0.35495 0.35664 Eigenvalues --- 0.35789 0.35963 0.36016 0.36609 0.36897 Eigenvalues --- 0.40316 0.40369 0.41094 0.42008 0.42458 Eigenvalues --- 0.43007 0.44535 0.45512 0.46022 0.46738 Eigenvalues --- 0.46857 0.46961 0.47583 0.47780 0.48102 Eigenvalues --- 0.48503 0.49045 0.49274 0.51097 0.51911 Eigenvalues --- 0.52616 0.53983 0.54409 0.56530 0.59608 Eigenvalues --- 0.63077 0.68238 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.36135617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79134193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D12 -3.10849 -0.00000 0.00000 -0.00001 -0.00001 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04391 D14 -1.56082 -0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57679 -0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53666 0.00000 0.00000 0.00002 0.00002 0.53668 D17 1.54075 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60482 0.00000 0.00000 0.00002 0.00002 -0.60479 D19 -2.64495 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 0.00000 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D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.582815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976611 6.695389 2 9 0 -1.994763 10.815127 2.800208 3 9 0 2.387002 9.360156 -0.036054 4 8 0 1.081041 8.426396 4.479611 5 7 0 1.111817 11.204083 5.090517 6 7 0 2.122457 10.931601 5.940768 7 7 0 2.691233 12.623099 4.552817 8 7 0 -0.489712 7.380867 6.490454 9 7 0 3.765512 4.212373 11.970406 10 6 0 3.042668 11.807317 5.578960 11 6 0 1.467939 12.209534 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352892 8.342837 4.379035 15 6 0 -1.366119 7.118930 3.456152 16 6 0 -1.476018 7.894192 5.808474 17 6 0 -2.183960 7.277358 8.050516 18 6 0 -0.864687 7.031798 7.769187 19 6 0 2.980417 4.692445 11.260118 20 6 0 0.122881 6.437196 8.679386 21 6 0 -0.115376 6.360318 10.059259 22 6 0 0.815470 5.786675 10.908698 23 6 0 2.015175 5.282147 10.387291 24 6 0 2.268689 5.360166 9.011600 25 6 0 1.328059 5.933173 8.170882 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185382 9.289439 1.978299 28 6 0 1.299925 9.719924 0.665795 29 6 0 0.336117 10.505731 0.054416 30 6 0 -0.782373 10.869069 0.796878 31 6 0 -0.895016 10.438600 2.108455 32 1 0 4.000054 11.862272 6.079859 33 1 0 0.813298 12.606029 3.508342 34 1 0 0.898013 7.979857 5.329454 35 1 0 -2.211510 8.977293 4.142465 36 1 0 -2.733955 7.070004 8.957309 37 1 0 -1.029260 6.767010 10.479613 38 1 0 0.623754 5.734169 11.974945 39 1 0 3.197073 4.969525 8.608859 40 1 0 1.518912 5.987277 7.104950 41 1 0 1.958310 8.675431 2.423416 42 1 0 0.459686 10.823446 -0.974740 43 1 0 -1.569165 11.481949 0.371105 44 1 0 -0.941535 11.084417 4.839193 45 1 0 -0.251349 10.109627 6.148703 46 1 0 -0.485222 6.498880 3.638144 47 1 0 -2.260573 6.517134 3.635744 48 1 0 -1.365649 7.427272 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916295 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879129 5.595346 2.844239 0.000000 6 N 5.931136 5.179592 6.185614 3.081490 1.348542 7 N 7.626767 5.319676 5.638891 4.495597 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375122 9 N 9.342812 12.683440 13.136021 9.004243 10.161642 10 C 7.211559 5.837946 6.160104 4.060441 2.081023 11 C 6.590667 4.012581 5.246220 3.808534 1.344526 12 C 4.083911 3.009996 5.825408 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595044 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337584 19 C 8.183174 11.567615 12.236960 7.970276 9.162809 20 C 3.979680 7.629903 9.467251 4.744797 6.048238 21 C 4.695256 8.721882 10.824799 6.068984 7.046734 22 C 6.069253 9.946373 11.620115 6.954985 7.955335 23 C 6.759236 10.210645 11.198863 6.757188 7.996323 24 C 6.292591 9.301344 9.893127 5.599214 7.131943 25 C 4.977814 7.982403 8.956527 4.461240 6.108838 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033152 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704840 31 C 5.602146 1.352678 4.066154 3.684582 3.675056 32 H 7.998876 6.913064 6.801979 4.784002 3.123128 33 H 6.772031 3.404995 5.057172 4.299347 2.134911 34 H 4.096909 4.775352 5.736810 0.977307 3.240129 35 H 2.843546 2.286102 6.225184 3.355301 4.111191 36 H 2.447726 7.244463 10.599509 6.036868 6.843438 37 H 4.419115 8.734570 11.356695 6.573200 7.301656 38 H 6.765922 10.809651 12.669686 7.977295 8.806447 39 H 7.118195 9.739951 9.729768 5.786039 7.456322 40 H 4.921994 7.361036 7.945051 3.610186 5.607025 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765398 5.434861 44 H 4.146835 2.310685 6.149818 3.359343 2.072133 45 H 3.494240 3.840526 6.765635 2.719264 2.043481 46 H 4.204423 4.648745 5.471408 2.622320 5.176761 47 H 3.462223 4.386515 6.569995 3.940022 5.954567 48 H 4.608836 3.468043 4.877593 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442216 6.430695 0.000000 9 N 9.176284 11.265657 7.627330 0.000000 10 C 1.320823 1.357194 5.736026 9.952701 0.000000 11 C 2.201441 1.321495 5.663040 11.335745 2.085602 12 C 2.431677 3.599826 3.369524 10.035456 3.470145 13 C 3.293654 4.409074 2.965410 10.001800 4.286425 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925363 3.169178 10.357327 6.776776 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029075 8.036065 2.305424 7.756023 7.344846 18 C 5.241623 7.365613 1.377539 6.858436 6.547527 19 C 8.243704 10.390707 6.482215 1.162477 9.104990 20 C 5.630098 7.867045 2.461140 5.389751 6.853904 21 C 6.547251 8.798885 3.730686 4.829850 7.727621 22 C 7.270406 9.521156 4.875021 3.508333 8.343540 23 C 7.190229 9.401474 5.085707 2.591207 8.170289 24 C 6.363355 8.532847 4.248316 3.508909 7.344918 25 C 5.530710 7.726820 2.867743 4.831016 6.645564 26 C 4.018169 4.363533 4.421578 11.335383 4.647601 27 C 4.390440 4.473144 5.177657 11.501125 4.770113 28 C 5.474491 5.047088 6.526916 12.814307 5.615474 29 C 6.166159 5.501402 7.202038 13.905320 6.288094 30 C 5.907753 5.408293 6.683563 13.778338 6.195123 31 C 4.902531 4.858819 5.358723 12.559638 5.424311 32 H 2.100207 2.150286 6.356853 9.657873 1.081900 33 H 3.230217 2.148920 6.155741 12.279070 3.145710 34 H 3.253577 5.037708 1.905909 8.155902 4.394457 35 H 5.082959 6.123493 3.320575 10.941020 6.138317 36 H 6.898999 8.925754 3.349423 7.712839 8.199071 37 H 6.919411 9.124843 4.072017 5.633691 8.124143 38 H 8.103746 10.335367 5.833615 3.490922 9.145650 39 H 6.619657 8.676667 4.888210 3.492334 7.480610 40 H 5.115264 7.205682 2.520768 5.645366 6.206718 41 H 4.181986 4.544843 4.920316 10.692516 4.576243 42 H 7.113421 6.226752 8.275375 14.906763 7.112720 43 H 6.704632 6.077822 7.445167 14.691810 6.963951 44 H 3.259580 3.955573 4.080084 10.965194 4.116275 45 H 2.520681 4.186070 2.760387 9.208963 3.749308 46 H 5.634809 6.959350 2.985564 9.629302 6.662753 47 H 6.634124 7.914809 3.468624 10.540029 7.738636 48 H 6.076922 6.932241 4.175810 11.318463 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883172 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669372 4.379715 4.263888 3.667465 4.342960 19 C 10.374403 8.959093 8.918768 8.913598 9.256462 20 C 7.386085 5.359537 5.276007 4.929746 5.473943 21 C 8.379306 6.405330 6.522834 6.142212 6.763200 22 C 9.258769 7.483800 7.588421 7.339772 7.878748 23 C 9.256626 7.670934 7.620011 7.537296 7.927648 24 C 8.367735 6.824744 6.587861 6.593393 6.867902 25 C 7.390107 5.626453 5.332706 5.231833 5.558173 26 C 3.299729 2.514494 1.523586 2.534747 2.994849 27 C 3.723947 3.582616 2.532694 3.619727 3.661327 28 C 4.385314 4.722784 3.806957 4.766755 4.653928 29 C 4.687414 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211550 6.628216 7.627512 33 H 1.081162 2.855929 3.585435 4.860586 5.904307 34 H 4.396956 2.661719 1.921872 2.470146 3.062147 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948539 5.668871 37 H 8.625064 6.561783 6.816824 6.309122 7.040336 38 H 10.098446 8.346807 8.551275 8.271042 8.857031 39 H 8.614878 7.279939 6.928084 7.069146 7.210621 40 H 6.837015 5.136378 4.614060 4.607226 4.787250 41 H 4.018401 3.823965 2.724617 3.859938 3.813275 42 H 5.519595 6.129934 5.434742 6.172663 6.057212 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719040 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068621 4.220159 2.782994 2.168398 1.092502 47 H 6.834473 4.707061 3.511153 2.170152 1.092914 48 H 5.862968 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501356 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322719 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401810 26 C 3.860725 6.240627 5.749225 10.281076 6.755799 27 C 4.868265 7.229989 6.544778 10.512215 7.359943 28 C 6.122605 8.522774 7.897452 11.846488 8.739529 29 C 6.573671 8.983919 8.545633 12.897844 9.538792 30 C 5.869168 8.214627 7.958928 12.719618 9.088175 31 C 4.527882 6.852949 6.606899 11.479992 7.760443 32 H 6.768063 7.946506 7.060667 8.903997 7.156917 33 H 5.721274 7.616406 7.214048 11.287659 8.079039 34 H 2.423390 4.170880 3.155666 7.093396 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632053 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125817 6.264832 9.746599 6.893161 42 H 7.638028 10.050814 9.622205 13.915280 10.609184 43 H 6.515032 8.776668 8.662087 13.614942 9.866107 44 H 3.376790 5.133217 5.001449 9.872553 6.121824 45 H 2.554157 3.920921 3.532022 8.118912 4.475617 46 H 2.763857 4.791739 4.182525 8.565533 5.078161 47 H 2.689344 4.480404 4.393032 9.430193 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021982 7.912651 6.702645 27 C 8.693310 9.599907 9.351903 8.128964 7.045066 28 C 10.076070 10.982814 10.710411 9.465645 8.406343 29 C 10.839058 11.845451 11.699289 10.509178 9.368525 30 C 10.323053 11.429468 11.446222 10.350780 9.121016 31 C 8.969699 10.100022 10.178278 9.135258 7.873624 32 H 7.940018 8.388810 8.111211 7.339626 6.831263 33 H 9.098673 10.063243 10.119470 9.214474 8.156670 34 H 5.101071 5.995400 5.840154 4.722259 3.528111 35 H 6.800793 8.069979 8.397429 7.540840 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036095 8.656842 7.381835 6.399263 42 H 11.916348 12.911691 12.736612 11.525923 10.407269 43 H 11.054634 12.213250 12.312961 11.263369 10.000966 44 H 7.088634 8.245728 8.555107 7.776989 6.541140 45 H 5.419248 6.517942 6.812291 6.091317 4.901683 46 H 6.433250 7.420242 7.299548 6.144487 4.914644 47 H 6.774069 7.930414 8.086445 7.124087 5.812638 48 H 7.825997 8.928265 8.927689 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181268 7.194995 33 H 3.148050 3.671410 4.080010 4.070450 3.593777 34 H 3.193333 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335441 9.140001 10.509796 11.159168 10.518708 38 H 10.049595 10.624891 12.010009 12.843269 12.381179 39 H 8.134141 8.165347 9.447630 10.583627 10.567292 40 H 5.881406 6.107214 7.446027 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732518 5.438066 5.221077 47 H 4.004030 4.723071 5.635211 5.956309 5.402183 48 H 2.662847 3.187461 3.923794 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025825 4.972434 0.000000 35 H 2.829446 7.117593 4.766477 3.474615 0.000000 36 H 7.850856 8.751710 8.539427 5.213479 5.205135 37 H 9.141930 8.403186 9.278350 5.631121 6.814875 38 H 11.035668 9.149049 10.906042 7.020035 8.938922 39 H 9.429275 7.385837 9.487563 5.010217 8.078592 40 H 7.113810 6.459291 7.565802 2.740124 5.624283 41 H 3.368892 5.262533 4.235294 3.170664 4.520359 42 H 3.389605 7.961202 4.837425 6.929718 6.060475 43 H 2.135752 7.984405 4.096577 6.552620 4.572642 44 H 2.806451 5.153990 2.676921 3.641783 2.556997 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405785 6.245020 2.639538 3.062179 47 H 4.424393 8.587179 6.821991 3.871030 2.512281 48 H 3.062549 7.870447 5.725252 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202836 8.801702 10.082846 7.316282 5.416273 42 H 11.087528 12.242298 13.914813 11.558852 9.475858 43 H 9.723420 11.167098 13.133734 11.532098 9.223465 44 H 6.023883 7.103664 9.055067 8.290378 6.096580 45 H 4.826065 5.525850 7.338633 6.660678 4.587156 46 H 5.803146 6.868302 8.444932 6.372302 4.036959 47 H 5.371109 6.958241 8.858592 7.544062 5.157581 48 H 6.700435 8.105744 9.917378 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490529 6.393233 6.056356 4.762130 4.403986 47 H 4.891519 6.870277 5.982081 4.903898 4.822649 48 H 3.550613 5.129084 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596370095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3105 758. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000538 0.000000302 2 9 0.000000371 0.000001047 0.000000610 3 9 -0.000000280 0.000000466 -0.000000064 4 8 -0.000000013 -0.000000018 -0.000000130 5 7 0.000000505 -0.000000265 0.000000550 6 7 0.000000564 -0.000000414 0.000000198 7 7 0.000001201 -0.000000446 0.000000650 8 7 -0.000000033 -0.000000129 -0.000000188 9 7 -0.000000434 -0.000002037 -0.000001107 10 6 0.000000855 -0.000000615 0.000000251 11 6 0.000000698 -0.000000210 0.000000569 12 6 0.000000543 0.000000273 0.000000316 13 6 -0.000000035 0.000000429 0.000000115 14 6 -0.000000214 0.000000514 0.000000087 15 6 -0.000000550 0.000000897 -0.000000037 16 6 -0.000000311 0.000000452 0.000000165 17 6 -0.000000134 0.000000153 -0.000000092 18 6 -0.000000107 0.000000010 -0.000000109 19 6 -0.000000389 -0.000001704 -0.000000947 20 6 -0.000000195 -0.000000548 -0.000000442 21 6 -0.000000141 -0.000000698 -0.000000368 22 6 -0.000000207 -0.000001133 -0.000000506 23 6 -0.000000272 -0.000001353 -0.000000737 24 6 -0.000000408 -0.000001115 -0.000000768 25 6 -0.000000466 -0.000000696 -0.000000604 26 6 -0.000000002 0.000000557 0.000000245 27 6 -0.000000112 0.000000384 0.000000066 28 6 -0.000000232 0.000000687 0.000000104 29 6 0.000000012 0.000000969 0.000000374 30 6 0.000000134 0.000001112 0.000000597 31 6 0.000000042 0.000000962 0.000000430 32 1 0.000000881 -0.000001041 0.000000245 33 1 0.000000778 0.000000291 0.000000632 34 1 -0.000000076 -0.000000242 -0.000000048 35 1 -0.000000010 0.000000867 0.000000329 36 1 -0.000000048 0.000000129 0.000000010 37 1 0.000000054 -0.000000601 -0.000000185 38 1 -0.000000081 -0.000001261 -0.000000526 39 1 -0.000000579 -0.000001266 -0.000000926 40 1 -0.000000451 -0.000000570 -0.000000574 41 1 -0.000000256 0.000000126 -0.000000114 42 1 -0.000000051 0.000001138 0.000000407 43 1 0.000000256 0.000001395 0.000000717 44 1 0.000000549 0.000000437 0.000000633 45 1 0.000000484 0.000000030 0.000000317 46 1 -0.000000648 0.000000529 -0.000000280 47 1 -0.000000663 0.000000981 -0.000000118 48 1 -0.000000562 0.000000989 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000240 RMS 0.000000054 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= -7.73D-12 DEPred=-2.58D-11 R= 2.99D-01 Trust test= 2.99D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00300 0.00324 0.00414 0.00673 Eigenvalues --- 0.00808 0.00957 0.01122 0.01389 0.01636 Eigenvalues --- 0.01807 0.01922 0.02047 0.02075 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02188 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02235 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02420 Eigenvalues --- 0.02498 0.02519 0.03250 0.04652 0.04682 Eigenvalues --- 0.04919 0.05129 0.05467 0.05554 0.05595 Eigenvalues --- 0.05798 0.05953 0.06751 0.06879 0.07334 Eigenvalues --- 0.07449 0.08561 0.08612 0.09820 0.12757 Eigenvalues --- 0.15076 0.15600 0.15781 0.15833 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16081 0.16170 0.16888 0.18278 Eigenvalues --- 0.18987 0.19402 0.20793 0.22011 0.22100 Eigenvalues --- 0.22386 0.22936 0.23274 0.23406 0.23989 Eigenvalues --- 0.24426 0.24683 0.24848 0.24930 0.25007 Eigenvalues --- 0.25138 0.25345 0.25812 0.26072 0.27417 Eigenvalues --- 0.27790 0.29546 0.29829 0.30682 0.31451 Eigenvalues --- 0.32857 0.33631 0.34451 0.34508 0.34540 Eigenvalues --- 0.34646 0.34693 0.34818 0.35337 0.35419 Eigenvalues --- 0.35421 0.35470 0.35494 0.35495 0.35665 Eigenvalues --- 0.35786 0.35964 0.36025 0.36615 0.36901 Eigenvalues --- 0.40305 0.40357 0.41094 0.42015 0.42453 Eigenvalues --- 0.43009 0.44554 0.45513 0.45984 0.46744 Eigenvalues --- 0.46852 0.46960 0.47583 0.47782 0.48104 Eigenvalues --- 0.48515 0.49065 0.49297 0.51131 0.51877 Eigenvalues --- 0.52553 0.53982 0.54393 0.56543 0.59604 Eigenvalues --- 0.63114 0.68217 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.47344889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76947594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.390824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976597 6.695386 2 9 0 -1.994762 10.815138 2.800212 3 9 0 2.386988 9.360142 -0.036060 4 8 0 1.081034 8.426394 4.479609 5 7 0 1.111827 11.204073 5.090520 6 7 0 2.122456 10.931589 5.940784 7 7 0 2.691268 12.623061 4.552817 8 7 0 -0.489716 7.380874 6.490455 9 7 0 3.765529 4.212409 11.970407 10 6 0 3.042683 11.807288 5.578974 11 6 0 1.467971 12.209508 4.271977 12 6 0 -0.110351 10.433930 5.116189 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366133 7.118939 3.456151 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183968 7.277342 8.050511 18 6 0 -0.864692 7.031795 7.769186 19 6 0 2.980430 4.692473 11.260119 20 6 0 0.122878 6.437199 8.679384 21 6 0 -0.115396 6.360282 10.059252 22 6 0 0.815454 5.786645 10.908692 23 6 0 2.015182 5.282166 10.387290 24 6 0 2.268713 5.360223 9.011605 25 6 0 1.328078 5.933222 8.170887 26 6 0 0.068975 9.646647 2.734864 27 6 0 1.185372 9.289432 1.978296 28 6 0 1.299915 9.719916 0.665792 29 6 0 0.336111 10.505729 0.054415 30 6 0 -0.782376 10.869074 0.796879 31 6 0 -0.895019 10.438606 2.108457 32 1 0 4.000064 11.862237 6.079882 33 1 0 0.813343 12.606002 3.508324 34 1 0 0.898008 7.979856 5.329452 35 1 0 -2.211515 8.977304 4.142470 36 1 0 -2.733965 7.069982 8.957302 37 1 0 -1.029298 6.766935 10.479603 38 1 0 0.623723 5.734109 11.974935 39 1 0 3.197115 4.969620 8.608869 40 1 0 1.518946 5.987356 7.104959 41 1 0 1.958298 8.675420 2.423412 42 1 0 0.459679 10.823443 -0.974742 43 1 0 -1.569165 11.481957 0.371108 44 1 0 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6.333832 9.519680 4.973118 5.919715 18 C 2.540641 6.346766 8.770204 4.068424 5.337581 19 C 8.183175 11.567609 12.236950 7.970269 9.162781 20 C 3.979680 7.629903 9.467246 4.744795 6.048227 21 C 4.695256 8.721894 10.824806 6.068994 7.046750 22 C 6.069253 9.946381 11.620119 6.954992 7.955342 23 C 6.759237 10.210641 11.198855 6.757182 7.996299 24 C 6.292593 9.301329 9.893107 5.599194 7.131891 25 C 4.977816 7.982388 8.956508 4.461218 6.108788 26 C 5.260868 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033150 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922459 2.342249 3.607705 4.795986 4.704847 31 C 5.602154 1.352677 4.066154 3.684582 3.675061 32 H 7.998880 6.913074 6.802002 4.783997 3.123128 33 H 6.772060 3.405007 5.057137 4.299323 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244471 10.599507 6.036871 6.843451 37 H 4.419113 8.734594 11.356712 6.573222 7.301700 38 H 6.765921 10.809665 12.669696 7.977308 8.806470 39 H 7.118197 9.739926 9.729737 5.786007 7.456246 40 H 4.921997 7.361011 7.945019 3.610144 5.606946 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990147 6.112085 43 H 7.364169 2.554668 4.507664 5.765397 5.434869 44 H 4.146861 2.310684 6.149816 3.359343 2.072135 45 H 3.494257 3.840523 6.765637 2.719266 2.043480 46 H 4.204413 4.648743 5.471398 2.622320 5.176756 47 H 3.462208 4.386515 6.569988 3.940023 5.954565 48 H 4.608827 3.468039 4.877587 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176242 11.265601 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952644 0.000000 11 C 2.201441 1.321496 5.663029 11.335704 2.085602 12 C 2.431676 3.599827 3.369522 10.035442 3.470145 13 C 3.293658 4.409068 2.965407 10.001792 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169182 10.357337 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029075 8.036074 2.305424 7.756025 7.344847 18 C 5.241611 7.365604 1.377539 6.858436 6.547514 19 C 8.243664 10.390656 6.482214 1.162477 9.104937 20 C 5.630078 7.867024 2.461139 5.389752 6.853879 21 C 6.547260 8.798898 3.730689 4.829850 7.727628 22 C 7.270406 9.521155 4.875023 3.508333 8.343535 23 C 7.190195 9.401432 5.085707 2.591207 8.170244 24 C 6.363289 8.532769 4.248313 3.508910 7.344837 25 C 5.530647 7.726750 2.867738 4.831016 6.645490 26 C 4.018181 4.363532 4.421576 11.335375 4.647608 27 C 4.390457 4.473137 5.177653 11.501115 4.770123 28 C 5.474510 5.047086 6.526913 12.814297 5.615489 29 C 6.166176 5.501407 7.202036 13.905311 6.288111 30 C 5.907767 5.408303 6.683562 13.778329 6.195139 31 C 4.902542 4.858827 5.358722 12.559630 5.424323 32 H 2.100207 2.150286 6.356832 9.657803 1.081900 33 H 3.230216 2.148920 6.155732 12.279034 3.145710 34 H 3.253571 5.037688 1.905908 8.155895 4.394443 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.899000 8.925767 3.349424 7.712843 8.199075 37 H 6.919449 9.124890 4.072023 5.633690 8.124184 38 H 8.103763 10.335387 5.833618 3.490922 9.145665 39 H 6.619565 8.676555 4.888205 3.492335 7.480496 40 H 5.115170 7.205578 2.520761 5.645366 6.206611 41 H 4.182003 4.544830 4.920312 10.692506 4.576249 42 H 7.113439 6.226758 8.275373 14.906754 7.112739 43 H 6.704645 6.077837 7.445167 14.691802 6.963968 44 H 3.259578 3.955578 4.080087 10.965183 4.116276 45 H 2.520675 4.186071 2.760385 9.208952 3.749305 46 H 5.634810 6.959334 2.985570 9.629315 6.662746 47 H 6.634123 7.914803 3.468629 10.540043 7.738633 48 H 6.076927 6.932234 4.175814 11.318473 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965565 2.519002 1.503242 2.479218 17 C 7.206957 4.782696 4.811630 3.912248 4.669270 18 C 6.669370 4.379720 4.263889 3.667465 4.342960 19 C 10.374366 8.959081 8.918761 8.913598 9.256471 20 C 7.386072 5.359535 5.276005 4.929746 5.473947 21 C 8.379323 6.405351 6.522845 6.142216 6.763198 22 C 9.258775 7.483813 7.588428 7.339775 7.878749 23 C 9.256596 7.670924 7.620005 7.537296 7.927655 24 C 8.367673 6.824714 6.587843 6.593390 6.867915 25 C 7.390049 5.626423 5.332687 5.231830 5.558186 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582617 2.532694 3.619725 3.661321 28 C 4.385303 4.722785 3.806957 4.766753 4.653922 29 C 4.687409 5.081933 4.350877 5.121834 5.093112 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396939 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125470 5.740526 5.870916 4.948538 5.668864 37 H 8.625113 6.561824 6.816847 6.309130 7.040330 38 H 10.098470 8.346831 8.551288 8.271046 8.857029 39 H 8.614786 7.279892 6.928055 7.069141 7.210638 40 H 6.836926 5.136326 4.614026 4.607220 4.787271 41 H 4.018382 3.823966 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172662 6.057206 43 H 4.997031 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068606 4.220159 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281069 6.755797 27 C 4.868263 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852954 6.606900 11.479985 7.760442 32 H 6.768055 7.946502 7.060649 8.903933 7.156886 33 H 5.721278 7.616426 7.214051 11.287627 8.079031 34 H 2.423392 4.170882 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881616 4.632053 2.674489 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515035 8.776674 8.662089 13.614936 9.866107 44 H 3.376800 5.133237 5.001459 9.872544 6.121827 45 H 2.554160 3.920936 3.532028 8.118902 4.475617 46 H 2.763857 4.791733 4.182527 8.565545 5.078166 47 H 2.689342 4.480394 4.393032 9.430206 5.579033 48 H 3.434341 5.703697 5.399234 10.233821 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021976 7.912633 6.702627 27 C 8.693318 9.599912 9.351896 8.128945 7.045047 28 C 10.076078 10.982819 10.710404 9.465626 8.406324 29 C 10.839067 11.845457 11.699283 10.509160 9.368508 30 C 10.323063 11.429475 11.446216 10.350763 9.121000 31 C 8.969710 10.100029 10.178273 9.135241 7.873608 32 H 7.940020 8.388799 8.111156 7.339534 6.831180 33 H 9.098695 10.063253 10.119445 9.214419 8.156619 34 H 5.101080 5.995406 5.840149 4.722240 3.528090 35 H 6.800796 8.069981 8.397428 7.540835 6.166303 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656834 7.381814 6.399242 42 H 11.916357 12.911696 12.736606 11.525905 10.407252 43 H 11.054644 12.213258 12.312956 11.263353 10.000952 44 H 7.088658 8.245744 8.555101 7.776964 6.541117 45 H 5.419271 6.517957 6.812284 6.091289 4.901654 46 H 6.433250 7.420245 7.299559 6.144505 4.914661 47 H 6.774062 7.930412 8.086455 7.124108 5.812659 48 H 7.825997 8.928267 8.927696 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181290 7.195014 33 H 3.148032 3.671380 4.079980 4.070429 3.593769 34 H 3.193334 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306243 9.593928 10.024526 9.210553 37 H 8.335463 9.140021 10.509815 11.159188 10.518729 38 H 10.049608 10.624903 12.010021 12.843282 12.381192 39 H 8.134112 8.165316 9.447600 10.583598 10.567265 40 H 5.881374 6.107180 7.445996 8.457244 8.301755 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723066 5.635205 5.956305 5.402180 48 H 2.662844 3.187456 3.923788 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431164 5.025811 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850861 8.751708 8.539454 5.213481 5.205135 37 H 9.141952 8.403222 9.278403 5.631140 6.814883 38 H 11.035681 9.149059 10.906070 7.020046 8.938926 39 H 9.429248 7.385707 9.487479 5.010188 8.078585 40 H 7.113782 6.459176 7.565722 2.740081 5.624276 41 H 3.368893 5.262545 4.235261 3.170662 4.520358 42 H 3.389605 7.961227 4.837404 6.929718 6.060476 43 H 2.135752 7.984424 4.096578 6.552621 4.572645 44 H 2.806450 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555021 3.024793 46 H 4.246085 7.405779 6.245000 2.639542 3.062179 47 H 4.424391 8.587175 6.821984 3.871033 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801720 10.082857 7.316249 5.416236 42 H 11.087530 12.242317 13.914825 11.558823 9.475830 43 H 9.723426 11.167120 13.133748 11.532071 9.223439 44 H 6.023905 7.103709 9.055095 8.290336 6.096537 45 H 4.826082 5.525895 7.338660 6.660634 4.587104 46 H 5.803139 6.868296 8.444931 6.372326 4.036987 47 H 5.371097 6.958223 8.858583 7.544092 5.157617 48 H 6.700428 8.105741 9.917378 8.081597 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490519 6.393225 6.056351 4.762132 4.403987 47 H 4.891513 6.870272 5.982080 4.903903 4.822649 48 H 3.550609 5.129078 4.542020 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602237675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000013 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000056 0.000000622 0.000000193 2 9 0.000000307 0.000001055 0.000000640 3 9 -0.000000322 0.000000502 -0.000000055 4 8 -0.000000164 0.000000013 -0.000000167 5 7 0.000000764 0.000000067 0.000000262 6 7 0.000000710 -0.000000611 0.000000436 7 7 0.000000694 -0.000000374 0.000000336 8 7 -0.000000284 0.000000131 -0.000000058 9 7 -0.000000452 -0.000002045 -0.000001118 10 6 0.000000770 -0.000000863 0.000000398 11 6 0.000000805 0.000000024 0.000000582 12 6 0.000000449 0.000000031 0.000000387 13 6 0.000000150 0.000000365 0.000000179 14 6 -0.000000117 0.000000565 0.000000146 15 6 -0.000000537 0.000000735 -0.000000116 16 6 -0.000000043 0.000000376 -0.000000004 17 6 0.000000018 0.000000214 0.000000013 18 6 -0.000000165 -0.000000290 -0.000000115 19 6 -0.000000403 -0.000001712 -0.000000958 20 6 -0.000000224 -0.000000504 -0.000000336 21 6 -0.000000065 -0.000000733 -0.000000394 22 6 -0.000000070 -0.000001107 -0.000000581 23 6 -0.000000405 -0.000001279 -0.000000738 24 6 -0.000000498 -0.000001128 -0.000000767 25 6 -0.000000337 -0.000000771 -0.000000522 26 6 0.000000046 0.000000550 0.000000218 27 6 -0.000000135 0.000000439 0.000000037 28 6 -0.000000179 0.000000611 0.000000177 29 6 -0.000000023 0.000000990 0.000000334 30 6 0.000000144 0.000001132 0.000000504 31 6 0.000000162 0.000000923 0.000000493 32 1 0.000000925 -0.000001009 0.000000275 33 1 0.000000887 0.000000206 0.000000776 34 1 -0.000000241 -0.000000067 -0.000000111 35 1 -0.000000014 0.000000896 0.000000328 36 1 -0.000000007 0.000000118 0.000000058 37 1 0.000000037 -0.000000551 -0.000000186 38 1 -0.000000057 -0.000001252 -0.000000546 39 1 -0.000000591 -0.000001305 -0.000000913 40 1 -0.000000490 -0.000000623 -0.000000571 41 1 -0.000000271 0.000000171 -0.000000138 42 1 -0.000000046 0.000001140 0.000000409 43 1 0.000000236 0.000001403 0.000000719 44 1 0.000000598 0.000000423 0.000000561 45 1 0.000000446 0.000000038 0.000000377 46 1 -0.000000698 0.000000550 -0.000000299 47 1 -0.000000686 0.000000964 -0.000000124 48 1 -0.000000569 0.000000971 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 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 0.000000220 RMS 0.000000049 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 1.86D-11 DEPred=-1.39D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00294 0.00324 0.00411 0.00659 Eigenvalues --- 0.00810 0.00962 0.01130 0.01387 0.01637 Eigenvalues --- 0.01807 0.01922 0.02048 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02200 0.02211 0.02220 0.02235 0.02238 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02499 0.02517 0.03254 0.04661 0.04682 Eigenvalues --- 0.04948 0.05136 0.05466 0.05553 0.05596 Eigenvalues --- 0.05813 0.05970 0.06751 0.06884 0.07344 Eigenvalues --- 0.07446 0.08572 0.08611 0.09832 0.12751 Eigenvalues --- 0.15041 0.15598 0.15787 0.15849 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16081 0.16169 0.16866 0.18365 Eigenvalues --- 0.19035 0.19411 0.20809 0.22019 0.22177 Eigenvalues --- 0.22421 0.22938 0.23277 0.23416 0.23987 Eigenvalues --- 0.24427 0.24671 0.24846 0.24929 0.25006 Eigenvalues --- 0.25138 0.25347 0.25811 0.26098 0.27361 Eigenvalues --- 0.27788 0.29544 0.29823 0.30653 0.31441 Eigenvalues --- 0.32855 0.33627 0.34456 0.34507 0.34546 Eigenvalues --- 0.34668 0.34692 0.34817 0.35337 0.35419 Eigenvalues --- 0.35422 0.35470 0.35494 0.35495 0.35664 Eigenvalues --- 0.35792 0.35963 0.36014 0.36617 0.36902 Eigenvalues --- 0.40315 0.40362 0.41087 0.42012 0.42457 Eigenvalues --- 0.43006 0.44547 0.45513 0.46025 0.46742 Eigenvalues --- 0.46865 0.46962 0.47581 0.47787 0.48102 Eigenvalues --- 0.48491 0.49047 0.49309 0.51099 0.51891 Eigenvalues --- 0.52602 0.53982 0.54411 0.56534 0.59615 Eigenvalues --- 0.63080 0.68239 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.90978205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78074588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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-0.00000 0.00081 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 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.316521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976609 6.695388 2 9 0 -1.994763 10.815127 2.800209 3 9 0 2.387001 9.360157 -0.036054 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111817 11.204082 5.090518 6 7 0 2.122456 10.931599 5.940769 7 7 0 2.691234 12.623096 4.552817 8 7 0 -0.489712 7.380867 6.490454 9 7 0 3.765514 4.212377 11.970406 10 6 0 3.042669 11.807314 5.578961 11 6 0 1.467941 12.209532 4.271985 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352892 8.342837 4.379035 15 6 0 -1.366119 7.118930 3.456151 16 6 0 -1.476019 7.894192 5.808473 17 6 0 -2.183960 7.277356 8.050515 18 6 0 -0.864687 7.031797 7.769187 19 6 0 2.980418 4.692448 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115376 6.360320 10.059259 22 6 0 0.815471 5.786677 10.908698 23 6 0 2.015175 5.282149 10.387291 24 6 0 2.268689 5.360166 9.011599 25 6 0 1.328058 5.933173 8.170881 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796878 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000055 11.862268 6.079860 33 1 0 0.813300 12.606028 3.508343 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211510 8.977293 4.142464 36 1 0 -2.733956 7.070002 8.957308 37 1 0 -1.029260 6.767011 10.479613 38 1 0 0.623754 5.734172 11.974945 39 1 0 3.197073 4.969526 8.608859 40 1 0 1.518911 5.987276 7.104950 41 1 0 1.958309 8.675431 2.423415 42 1 0 0.459686 10.823448 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941535 11.084416 4.839193 45 1 0 -0.251349 10.109626 6.148703 46 1 0 -0.485222 6.498880 3.638143 47 1 0 -2.260573 6.517134 3.635743 48 1 0 -1.365649 7.427272 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879129 5.595346 2.844239 0.000000 6 N 5.931136 5.179592 6.185615 3.081489 1.348542 7 N 7.626768 5.319677 5.638890 4.495596 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683439 13.136020 9.004242 10.161639 10 C 7.211560 5.837947 6.160103 4.060440 2.081023 11 C 6.590668 4.012581 5.246219 3.808533 1.344526 12 C 4.083911 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337583 19 C 8.183174 11.567614 12.236959 7.970275 9.162806 20 C 3.979680 7.629903 9.467251 4.744797 6.048237 21 C 4.695256 8.721881 10.824798 6.068983 7.046731 22 C 6.069253 9.946372 11.620115 6.954984 7.955332 23 C 6.759235 10.210645 11.198862 6.757187 7.996320 24 C 6.292591 9.301344 9.893127 5.599214 7.131941 25 C 4.977814 7.982402 8.956527 4.461240 6.108836 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913064 6.801979 4.784001 3.123128 33 H 6.772032 3.404996 5.057170 4.299346 2.134911 34 H 4.096909 4.775352 5.736810 0.977307 3.240129 35 H 2.843546 2.286102 6.225184 3.355301 4.111191 36 H 2.447726 7.244463 10.599508 6.036868 6.843438 37 H 4.419115 8.734568 11.356694 6.573199 7.301654 38 H 6.765922 10.809650 12.669685 7.977294 8.806444 39 H 7.118195 9.739951 9.729768 5.786038 7.456320 40 H 4.921993 7.361036 7.945052 3.610186 5.607024 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765398 5.434862 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648745 5.471407 2.622320 5.176760 47 H 3.462223 4.386515 6.569994 3.940022 5.954567 48 H 4.608835 3.468043 4.877592 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430694 0.000000 9 N 9.176280 11.265651 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952696 0.000000 11 C 2.201441 1.321495 5.663039 11.335741 2.085602 12 C 2.431677 3.599826 3.369524 10.035454 3.470145 13 C 3.293654 4.409073 2.965409 10.001799 4.286425 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925362 3.169178 10.357328 6.776775 16 C 4.710877 6.426913 1.304377 8.888129 5.981951 17 C 6.029075 8.036065 2.305424 7.756023 7.344845 18 C 5.241621 7.365612 1.377539 6.858436 6.547525 19 C 8.243700 10.390702 6.482215 1.162477 9.104985 20 C 5.630096 7.867043 2.461140 5.389751 6.853902 21 C 6.547247 8.798882 3.730686 4.829850 7.727617 22 C 7.270403 9.521152 4.875021 3.508333 8.343535 23 C 7.190226 9.401470 5.085707 2.591207 8.170285 24 C 6.363352 8.532844 4.248315 3.508909 7.344914 25 C 5.530708 7.726818 2.867742 4.831016 6.645561 26 C 4.018170 4.363532 4.421578 11.335382 4.647600 27 C 4.390440 4.473143 5.177656 11.501124 4.770113 28 C 5.474491 5.047087 6.526916 12.814306 5.615474 29 C 6.166159 5.501402 7.202038 13.905319 6.288094 30 C 5.907753 5.408293 6.683563 13.778337 6.195124 31 C 4.902531 4.858819 5.358723 12.559637 5.424311 32 H 2.100207 2.150286 6.356851 9.657866 1.081900 33 H 3.230217 2.148920 6.155740 12.279066 3.145710 34 H 3.253576 5.037707 1.905909 8.155901 4.394456 35 H 5.082959 6.123493 3.320575 10.941020 6.138317 36 H 6.898998 8.925754 3.349423 7.712839 8.199070 37 H 6.919408 9.124840 4.072017 5.633691 8.124140 38 H 8.103742 10.335363 5.833615 3.490922 9.145645 39 H 6.619655 8.676664 4.888210 3.492334 7.480607 40 H 5.115263 7.205681 2.520768 5.645366 6.206716 41 H 4.181987 4.544842 4.920316 10.692515 4.576242 42 H 7.113421 6.226751 8.275375 14.906762 7.112720 43 H 6.704632 6.077822 7.445167 14.691809 6.963952 44 H 3.259580 3.955573 4.080084 10.965192 4.116275 45 H 2.520680 4.186070 2.760387 9.208961 3.749308 46 H 5.634809 6.959348 2.985565 9.629303 6.662752 47 H 6.634123 7.914809 3.468624 10.540030 7.738636 48 H 6.076922 6.932240 4.175811 11.318464 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374399 8.959091 8.918767 8.913598 9.256463 20 C 7.386084 5.359536 5.276006 4.929745 5.473943 21 C 8.379303 6.405329 6.522833 6.142212 6.763200 22 C 9.258766 7.483798 7.588420 7.339772 7.878748 23 C 9.256623 7.670932 7.620010 7.537296 7.927648 24 C 8.367733 6.824742 6.587860 6.593393 6.867902 25 C 7.390105 5.626452 5.332705 5.231833 5.558173 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723946 3.582616 2.532694 3.619727 3.661326 28 C 4.385314 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585434 4.860586 5.904306 34 H 4.396956 2.661719 1.921872 2.470146 3.062147 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948538 5.668871 37 H 8.625062 6.561781 6.816823 6.309122 7.040336 38 H 10.098442 8.346804 8.551274 8.271041 8.857031 39 H 8.614875 7.279938 6.928083 7.069146 7.210621 40 H 6.837014 5.136378 4.614061 4.607227 4.787251 41 H 4.018400 3.823965 2.724617 3.859938 3.813274 42 H 5.519595 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068620 4.220158 2.782994 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281076 6.755799 27 C 4.868265 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522774 7.897451 11.846487 8.739529 29 C 6.573671 8.983919 8.545633 12.897843 9.538792 30 C 5.869168 8.214627 7.958927 12.719617 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768062 7.946505 7.060665 8.903991 7.156914 33 H 5.721274 7.616406 7.214048 11.287656 8.079038 34 H 2.423391 4.170880 3.155666 7.093395 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632053 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264832 9.746598 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609184 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133217 5.001449 9.872550 6.121823 45 H 2.554157 3.920921 3.532022 8.118910 4.475616 46 H 2.763857 4.791739 4.182525 8.565534 5.078161 47 H 2.689344 4.480404 4.393032 9.430194 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070180 9.021981 7.912650 6.702645 27 C 8.693309 9.599906 9.351902 8.128964 7.045066 28 C 10.076069 10.982813 10.710411 9.465645 8.406342 29 C 10.839058 11.845450 11.699288 10.509178 9.368525 30 C 10.323052 11.429467 11.446221 10.350780 9.121016 31 C 8.969698 10.100021 10.178277 9.135257 7.873624 32 H 7.940014 8.388806 8.111206 7.339622 6.831260 33 H 9.098671 10.063240 10.119468 9.214472 8.156668 34 H 5.101070 5.995400 5.840154 4.722259 3.528111 35 H 6.800793 8.069979 8.397429 7.540840 6.166308 36 H 2.928294 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036094 8.656841 7.381835 6.399263 42 H 11.916347 12.911690 12.736611 11.525923 10.407269 43 H 11.054633 12.213249 12.312960 11.263369 10.000966 44 H 7.088632 8.245726 8.555105 7.776988 6.541140 45 H 5.419246 6.517940 6.812289 6.091316 4.901682 46 H 6.433251 7.420243 7.299549 6.144488 4.914644 47 H 6.774069 7.930415 8.086446 7.124087 5.812639 48 H 7.825997 8.928265 8.927689 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418134 7.181268 7.194995 33 H 3.148050 3.671409 4.080009 4.070449 3.593777 34 H 3.193333 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335440 9.140001 10.509795 11.159167 10.518706 38 H 10.049594 10.624890 12.010008 12.843268 12.381177 39 H 8.134141 8.165346 9.447630 10.583626 10.567292 40 H 5.881407 6.107215 7.446028 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732518 5.438066 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025824 4.972433 0.000000 35 H 2.829447 7.117592 4.766477 3.474616 0.000000 36 H 7.850856 8.751710 8.539428 5.213479 5.205135 37 H 9.141929 8.403182 9.278348 5.631120 6.814874 38 H 11.035666 9.149043 10.906039 7.020034 8.938921 39 H 9.429275 7.385832 9.487561 5.010217 8.078592 40 H 7.113810 6.459289 7.565801 2.740124 5.624284 41 H 3.368892 5.262532 4.235293 3.170664 4.520359 42 H 3.389605 7.961202 4.837424 6.929718 6.060475 43 H 2.135752 7.984405 4.096577 6.552620 4.572642 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405783 6.245019 2.639537 3.062179 47 H 4.424393 8.587178 6.821991 3.871030 2.512281 48 H 3.062549 7.870446 5.725251 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801701 10.082845 7.316282 5.416273 42 H 11.087528 12.242297 13.914812 11.558852 9.475859 43 H 9.723420 11.167097 13.133733 11.532097 9.223465 44 H 6.023883 7.103662 9.055065 8.290377 6.096580 45 H 4.826066 5.525848 7.338630 6.660676 4.587156 46 H 5.803146 6.868303 8.444932 6.372303 4.036959 47 H 5.371109 6.958241 8.858593 7.544062 5.157582 48 H 6.700435 8.105745 9.917378 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490528 6.393232 6.056356 4.762130 4.403986 47 H 4.891519 6.870276 5.982081 4.903899 4.822649 48 H 3.550612 5.129084 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597424276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000015 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000025 0.000000542 0.000000278 2 9 0.000000350 0.000001058 0.000000621 3 9 -0.000000296 0.000000471 -0.000000057 4 8 -0.000000061 -0.000000025 -0.000000114 5 7 0.000000542 -0.000000264 0.000000560 6 7 0.000000529 -0.000000368 0.000000130 7 7 0.000001196 -0.000000371 0.000000561 8 7 -0.000000111 -0.000000076 -0.000000216 9 7 -0.000000396 -0.000002064 -0.000001072 10 6 0.000000839 -0.000000704 0.000000341 11 6 0.000000713 -0.000000250 0.000000620 12 6 0.000000533 0.000000258 0.000000351 13 6 -0.000000007 0.000000434 0.000000142 14 6 -0.000000197 0.000000549 0.000000089 15 6 -0.000000537 0.000000852 -0.000000054 16 6 -0.000000212 0.000000433 0.000000144 17 6 -0.000000145 0.000000148 -0.000000019 18 6 -0.000000133 0.000000014 -0.000000180 19 6 -0.000000674 -0.000001534 -0.000001202 20 6 -0.000000198 -0.000000547 -0.000000421 21 6 -0.000000106 -0.000000740 -0.000000262 22 6 -0.000000013 -0.000001217 -0.000000588 23 6 -0.000000190 -0.000001397 -0.000000657 24 6 -0.000000441 -0.000001125 -0.000000545 25 6 -0.000000362 -0.000000739 -0.000000588 26 6 0.000000003 0.000000543 0.000000245 27 6 -0.000000136 0.000000396 0.000000075 28 6 -0.000000207 0.000000666 0.000000098 29 6 -0.000000005 0.000000972 0.000000371 30 6 0.000000131 0.000001115 0.000000583 31 6 0.000000088 0.000000943 0.000000436 32 1 0.000000883 -0.000001018 0.000000238 33 1 0.000000792 0.000000286 0.000000627 34 1 -0.000000081 -0.000000205 -0.000000085 35 1 -0.000000015 0.000000869 0.000000330 36 1 -0.000000049 0.000000120 0.000000016 37 1 0.000000020 -0.000000603 -0.000000192 38 1 -0.000000106 -0.000001265 -0.000000571 39 1 -0.000000604 -0.000001230 -0.000000936 40 1 -0.000000457 -0.000000553 -0.000000593 41 1 -0.000000249 0.000000130 -0.000000115 42 1 -0.000000049 0.000001139 0.000000408 43 1 0.000000256 0.000001399 0.000000719 44 1 0.000000566 0.000000437 0.000000622 45 1 0.000000469 0.000000021 0.000000310 46 1 -0.000000665 0.000000534 -0.000000284 47 1 -0.000000670 0.000000979 -0.000000116 48 1 -0.000000564 0.000000987 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000345 RMS 0.000000066 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -9.09D-13 DEPred=-1.32D-11 R= 6.91D-02 Trust test= 6.91D-02 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00304 0.00324 0.00416 0.00681 Eigenvalues --- 0.00807 0.00953 0.01115 0.01392 0.01636 Eigenvalues --- 0.01808 0.01922 0.02046 0.02074 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02189 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02239 Eigenvalues --- 0.02246 0.02262 0.02272 0.02297 0.02419 Eigenvalues --- 0.02498 0.02519 0.03248 0.04653 0.04683 Eigenvalues --- 0.04896 0.05128 0.05468 0.05555 0.05594 Eigenvalues --- 0.05791 0.05952 0.06753 0.06879 0.07337 Eigenvalues --- 0.07453 0.08557 0.08612 0.09812 0.12761 Eigenvalues --- 0.15110 0.15602 0.15776 0.15826 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16082 0.16170 0.16892 0.18250 Eigenvalues --- 0.19000 0.19409 0.20819 0.21996 0.22060 Eigenvalues --- 0.22375 0.22939 0.23273 0.23410 0.23993 Eigenvalues --- 0.24418 0.24679 0.24848 0.24930 0.25008 Eigenvalues --- 0.25139 0.25346 0.25813 0.26071 0.27423 Eigenvalues --- 0.27799 0.29550 0.29837 0.30686 0.31456 Eigenvalues --- 0.32857 0.33632 0.34449 0.34507 0.34540 Eigenvalues --- 0.34636 0.34693 0.34818 0.35337 0.35419 Eigenvalues --- 0.35421 0.35471 0.35494 0.35496 0.35666 Eigenvalues --- 0.35789 0.35965 0.36022 0.36618 0.36902 Eigenvalues --- 0.40295 0.40365 0.41012 0.42001 0.42458 Eigenvalues --- 0.43009 0.44548 0.45510 0.46038 0.46756 Eigenvalues --- 0.46858 0.46964 0.47586 0.47790 0.48102 Eigenvalues --- 0.48500 0.49073 0.49306 0.51062 0.51867 Eigenvalues --- 0.52540 0.53976 0.54392 0.56547 0.59612 Eigenvalues --- 0.63132 0.68228 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.56435641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76824503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 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-0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00002 -0.00002 -1.56083 D15 2.57681 -0.00000 0.00000 -0.00002 -0.00002 2.57679 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54078 -0.00000 0.00000 -0.00002 -0.00002 1.54075 D18 -0.60480 -0.00000 0.00000 -0.00003 -0.00003 -0.60482 D19 -2.64492 -0.00000 0.00000 -0.00003 -0.00003 -2.64495 D20 -0.00087 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 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92749 -0.00000 0.00000 -0.00001 -0.00001 0.92748 D31 3.04365 -0.00000 0.00000 -0.00001 -0.00001 3.04364 D32 -1.12595 -0.00000 0.00000 -0.00001 -0.00001 -1.12596 D33 3.05583 -0.00000 0.00000 -0.00001 -0.00001 3.05582 D34 -1.11120 -0.00000 0.00000 -0.00001 -0.00001 -1.11120 D35 1.00239 -0.00000 0.00000 -0.00001 -0.00001 1.00238 D36 -1.13902 -0.00000 0.00000 -0.00001 -0.00001 -1.13903 D37 0.97714 0.00000 0.00000 -0.00001 -0.00001 0.97713 D38 3.09072 -0.00000 0.00000 -0.00001 -0.00001 3.09071 D39 -1.05427 0.00000 0.00000 -0.00000 -0.00000 -1.05427 D40 1.07404 -0.00000 0.00000 -0.00000 -0.00000 1.07403 D41 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D42 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D43 -1.03632 -0.00000 0.00000 -0.00000 -0.00000 -1.03633 D44 1.02806 0.00000 0.00000 -0.00000 -0.00000 1.02805 D45 1.01238 -0.00000 0.00000 -0.00000 -0.00000 1.01238 D46 3.14068 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D47 -1.07812 -0.00000 0.00000 -0.00000 -0.00000 -1.07813 D48 -0.01190 0.00000 0.00000 0.00000 0.00000 -0.01190 D49 -3.13820 -0.00000 0.00000 0.00000 0.00000 -3.13819 D50 2.06931 -0.00000 0.00000 0.00000 0.00000 2.06932 D51 -1.05698 -0.00000 0.00000 0.00000 0.00000 -1.05698 D52 -2.11152 0.00000 0.00000 0.00000 0.00000 -2.11151 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04538 D54 1.00729 0.00000 0.00000 -0.00000 -0.00000 1.00729 D55 3.10227 0.00000 0.00000 -0.00000 -0.00000 3.10227 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13038 -0.00000 0.00000 -0.00000 -0.00000 -1.13039 D58 0.96460 -0.00000 0.00000 -0.00000 -0.00000 0.96459 D59 3.05524 -0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08697 0.00000 0.00000 -0.00000 -0.00000 3.08697 D61 -1.10124 0.00000 0.00000 -0.00000 -0.00000 -1.10124 D62 0.98941 0.00000 0.00000 -0.00000 -0.00000 0.98941 D63 2.36322 0.00000 0.00000 0.00002 0.00002 2.36324 D64 -0.80572 0.00000 0.00000 0.00001 0.00001 -0.80571 D65 -1.77098 0.00000 0.00000 0.00002 0.00002 -1.77096 D66 1.34326 0.00000 0.00000 0.00001 0.00001 1.34328 D67 0.30249 0.00000 0.00000 0.00002 0.00002 0.30251 D68 -2.86645 0.00000 0.00000 0.00001 0.00001 -2.86644 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D71 3.10469 -0.00000 0.00000 0.00000 0.00000 3.10470 D72 -0.02206 0.00000 0.00000 0.00000 0.00000 -0.02205 D73 2.87559 0.00000 0.00000 0.00005 0.00005 2.87564 D74 -0.26708 0.00000 0.00000 0.00005 0.00005 -0.26702 D75 -0.28161 0.00000 0.00000 0.00005 0.00005 -0.28155 D76 2.85891 0.00000 0.00000 0.00005 0.00005 2.85896 D77 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D78 -0.02906 0.00000 0.00000 0.00001 0.00001 -0.02905 D79 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D80 3.11360 0.00000 0.00000 0.00000 0.00000 3.11360 D81 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D82 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D83 0.00667 -0.00000 0.00000 -0.00000 -0.00000 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000270 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.317159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976599 6.695388 2 9 0 -1.994762 10.815142 2.800212 3 9 0 2.386981 9.360130 -0.036064 4 8 0 1.081033 8.426398 4.479610 5 7 0 1.111832 11.204074 5.090518 6 7 0 2.122455 10.931593 5.940789 7 7 0 2.691281 12.623051 4.552811 8 7 0 -0.489716 7.380880 6.490458 9 7 0 3.765530 4.212408 11.970406 10 6 0 3.042687 11.807286 5.578977 11 6 0 1.467985 12.209500 4.271968 12 6 0 -0.110350 10.433936 5.116186 13 6 0 -0.055259 9.193687 4.184245 14 6 0 -1.352900 8.342849 4.379040 15 6 0 -1.366137 7.118944 3.456155 16 6 0 -1.476024 7.894201 5.808478 17 6 0 -2.183969 7.277342 8.050512 18 6 0 -0.864692 7.031797 7.769188 19 6 0 2.980430 4.692473 11.260118 20 6 0 0.122878 6.437200 8.679386 21 6 0 -0.115408 6.360255 10.059250 22 6 0 0.815442 5.786618 10.908689 23 6 0 2.015183 5.282166 10.387291 24 6 0 2.268726 5.360251 9.011609 25 6 0 1.328091 5.933249 8.170891 26 6 0 0.068974 9.646648 2.734863 27 6 0 1.185368 9.289428 1.978294 28 6 0 1.299909 9.719908 0.665789 29 6 0 0.336106 10.505722 0.054411 30 6 0 -0.782378 10.869071 0.796877 31 6 0 -0.895020 10.438607 2.108456 32 1 0 4.000066 11.862235 6.079890 33 1 0 0.813362 12.605991 3.508308 34 1 0 0.898007 7.979860 5.329453 35 1 0 -2.211516 8.977310 4.142474 36 1 0 -2.733967 7.069981 8.957302 37 1 0 -1.029321 6.766886 10.479600 38 1 0 0.623701 5.734061 11.974929 39 1 0 3.197138 4.969668 8.608875 40 1 0 1.518969 5.987403 7.104967 41 1 0 1.958293 8.675415 2.423410 42 1 0 0.459673 10.823434 -0.974746 43 1 0 -1.569167 11.481955 0.371105 44 1 0 -0.941522 11.084434 4.839188 45 1 0 -0.251350 10.109638 6.148701 46 1 0 -0.485242 6.498890 3.638142 47 1 0 -2.260593 6.517151 3.635751 48 1 0 -1.365672 7.427287 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916310 0.000000 3 F 8.710044 5.418596 0.000000 4 O 4.634466 4.241107 4.792563 0.000000 5 N 5.441381 3.879136 5.595353 2.844230 0.000000 6 N 5.931142 5.179600 6.185648 3.081494 1.348542 7 N 7.626791 5.319693 5.638886 4.495571 2.190270 8 N 2.553703 5.260916 7.401912 2.757512 4.375112 9 N 9.342813 12.683435 13.136010 9.004236 10.161612 10 C 7.211570 5.837960 6.160131 4.060431 2.081023 11 C 6.590696 4.012594 5.246199 3.808505 1.344526 12 C 4.083934 3.009994 5.825410 2.419676 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495012 14 C 2.845494 3.002818 5.874923 2.437443 3.842878 15 C 3.712538 3.806220 5.595034 2.957286 5.049729 16 C 1.734629 4.225003 7.157544 2.930473 4.262362 17 C 1.713050 6.333836 9.519679 4.973119 5.919721 18 C 2.540641 6.346769 8.770203 4.068425 5.337585 19 C 8.183175 11.567611 12.236949 7.970270 9.162782 20 C 3.979681 7.629906 9.467246 4.744796 6.048230 21 C 4.695255 8.721905 10.824813 6.069004 7.046773 22 C 6.069253 9.946391 11.620126 6.955000 7.955362 23 C 6.759237 10.210644 11.198855 6.757183 7.996301 24 C 6.292594 9.301324 9.893099 5.599187 7.131874 25 C 4.977817 7.982382 8.956499 4.461209 6.108769 26 C 5.260869 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621681 2.346596 2.648072 3.654752 28 C 7.588170 4.075556 1.343042 4.033151 4.670797 29 C 7.835368 3.614983 2.350884 4.945795 5.143133 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602156 1.352677 4.066154 3.684582 3.675064 32 H 7.998880 6.913078 6.802020 4.783997 3.123128 33 H 6.772070 3.405011 5.057120 4.299311 2.134911 34 H 4.096913 4.775353 5.736808 0.977307 3.240118 35 H 2.843548 2.286105 6.225183 3.355301 4.111193 36 H 2.447724 7.244475 10.599506 6.036872 6.843458 37 H 4.419112 8.734612 11.356726 6.573238 7.301738 38 H 6.765920 10.809680 12.669708 7.977321 8.806500 39 H 7.118199 9.739915 9.729721 5.785992 7.456215 40 H 4.922000 7.360997 7.945002 3.610122 5.606908 41 H 6.555301 4.510771 2.588748 2.249345 3.771482 42 H 8.869066 4.502735 2.595554 5.990148 6.112089 43 H 7.364171 2.554668 4.507664 5.765397 5.434872 44 H 4.146870 2.310683 6.149816 3.359343 2.072135 45 H 3.494262 3.840520 6.765639 2.719266 2.043479 46 H 4.204410 4.648743 5.471393 2.622322 5.176755 47 H 3.462202 4.386516 6.569984 3.940024 5.954565 48 H 4.608824 3.468039 4.877584 3.358113 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176242 11.265596 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952640 0.000000 11 C 2.201441 1.321496 5.663026 11.335702 2.085602 12 C 2.431676 3.599827 3.369524 10.035446 3.470145 13 C 3.293661 4.409066 2.965408 10.001794 4.286426 14 C 4.606381 5.891157 2.475593 10.044287 5.723929 15 C 5.734106 6.925352 3.169183 10.357337 6.776773 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029076 8.036080 2.305424 7.756025 7.344849 18 C 5.241612 7.365606 1.377539 6.858436 6.547513 19 C 8.243664 10.390652 6.482214 1.162477 9.104933 20 C 5.630079 7.867024 2.461140 5.389752 6.853878 21 C 6.547281 8.798920 3.730692 4.829849 7.727649 22 C 7.270424 9.521175 4.875025 3.508332 8.343553 23 C 7.190195 9.401429 5.085708 2.591206 8.170241 24 C 6.363268 8.532743 4.248311 3.508909 7.344811 25 C 5.530625 7.726723 2.867736 4.831016 6.645462 26 C 4.018187 4.363532 4.421576 11.335376 4.647614 27 C 4.390467 4.473137 5.177653 11.501116 4.770132 28 C 5.474521 5.047088 6.526912 12.814297 5.615500 29 C 6.166186 5.501412 7.202036 13.905312 6.288122 30 C 5.907774 5.408308 6.683562 13.778331 6.195147 31 C 4.902547 4.858830 5.358723 12.559632 5.424329 32 H 2.100207 2.150286 6.356827 9.657797 1.081900 33 H 3.230216 2.148920 6.155731 12.279032 3.145710 34 H 3.253572 5.037681 1.905908 8.155896 4.394440 35 H 5.082958 6.123498 3.320574 10.941019 6.138319 36 H 6.899002 8.925774 3.349424 7.712845 8.199077 37 H 6.919485 9.124932 4.072028 5.633689 8.124222 38 H 8.103792 10.335420 5.833621 3.490921 9.145696 39 H 6.619529 8.676510 4.888202 3.492335 7.480451 40 H 5.115126 7.205528 2.520756 5.645365 6.206561 41 H 4.182014 4.544827 4.920310 10.692506 4.576257 42 H 7.113450 6.226764 8.275373 14.906754 7.112750 43 H 6.704651 6.077843 7.445167 14.691804 6.963976 44 H 3.259577 3.955580 4.080091 10.965188 4.116275 45 H 2.520672 4.186071 2.760387 9.208958 3.749303 46 H 5.634813 6.959330 2.985571 9.629314 6.662746 47 H 6.634124 7.914801 3.468628 10.540041 7.738632 48 H 6.076931 6.932232 4.175815 11.318473 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379807 1.552342 0.000000 14 C 4.787468 2.541645 1.563887 0.000000 15 C 5.883159 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965567 2.519002 1.503243 2.479218 17 C 7.206965 4.782703 4.811632 3.912248 4.669267 18 C 6.669373 4.379725 4.263891 3.667466 4.342959 19 C 10.374364 8.959085 8.918762 8.913598 9.256470 20 C 7.386075 5.359541 5.276007 4.929746 5.473945 21 C 8.379346 6.405371 6.522856 6.142219 6.763194 22 C 9.258795 7.483831 7.588438 7.339778 7.878746 23 C 9.256595 7.670929 7.620007 7.537297 7.927655 24 C 8.367653 6.824705 6.587837 6.593388 6.867918 25 C 7.390027 5.626412 5.332679 5.231828 5.558190 26 C 3.299718 2.514494 1.523586 2.534746 2.994844 27 C 3.723927 3.582618 2.532694 3.619724 3.661319 28 C 4.385299 4.722786 3.806957 4.766752 4.653919 29 C 4.687408 5.081933 4.350877 5.121833 5.093109 30 C 4.351683 4.392881 3.848360 4.420315 4.634220 31 C 3.660689 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211552 6.628214 7.627511 33 H 1.081162 2.855931 3.585416 4.860580 5.904288 34 H 4.396932 2.661720 1.921873 2.470148 3.062151 35 H 4.899240 2.735832 2.167489 1.093492 2.153886 36 H 8.125479 5.740534 5.870918 4.948537 5.668860 37 H 8.625154 6.561857 6.816865 6.309135 7.040324 38 H 10.098502 8.346856 8.551302 8.271050 8.857024 39 H 8.614749 7.279874 6.928043 7.069137 7.210644 40 H 6.836883 5.136300 4.614008 4.607215 4.787279 41 H 4.018374 3.823967 2.724617 3.859934 3.813267 42 H 5.519591 6.129934 5.434742 6.172661 6.057204 43 H 4.997033 5.073686 4.697672 5.095518 5.347394 44 H 2.719050 1.091203 2.188455 2.810206 4.221160 45 H 3.299646 1.091392 2.176351 2.732518 4.175740 46 H 6.068599 4.220159 2.782992 2.168397 1.092503 47 H 6.834464 4.707062 3.511152 2.170152 1.092914 48 H 5.862955 4.236868 2.827199 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719463 3.025727 2.501356 3.715884 1.402401 22 C 5.975355 4.403169 3.772239 2.451087 2.423364 23 C 6.322719 5.203281 4.267242 1.428729 2.798546 24 C 5.541129 4.942210 3.762445 2.451171 2.423810 25 C 4.158051 3.762398 2.485251 3.716594 1.401809 26 C 3.860725 6.240632 5.749226 10.281070 6.755799 27 C 4.868262 7.229990 6.544776 10.512207 7.359940 28 C 6.122603 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545633 12.897836 9.538791 30 C 5.869169 8.214633 7.958930 12.719611 9.088175 31 C 4.527884 6.852957 6.606902 11.479987 7.760444 32 H 6.768052 7.946501 7.060646 8.903927 7.156883 33 H 5.721280 7.616437 7.214055 11.287626 8.079035 34 H 2.423392 4.170883 3.155667 7.093390 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825946 2.737562 2.728299 4.581539 2.162643 38 H 6.862956 5.066140 4.646256 2.673954 3.406734 39 H 6.183329 5.881618 4.632053 2.674488 3.407300 40 H 3.779781 4.033577 2.685849 4.591078 2.151785 41 H 4.885030 7.125814 6.264828 9.746590 6.893156 42 H 7.638027 10.050815 9.622205 13.915272 10.609182 43 H 6.515035 8.776676 8.662091 13.614937 9.866109 44 H 3.376804 5.133247 5.001467 9.872549 6.121835 45 H 2.554161 3.920944 3.532035 8.118908 4.475625 46 H 2.763856 4.791730 4.182525 8.565544 5.078165 47 H 2.689341 4.480388 4.393028 9.430204 5.579030 48 H 3.434341 5.703694 5.399233 10.233821 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030008 9.070197 9.021978 7.912626 6.702620 27 C 8.693327 9.599920 9.351896 8.128937 7.045038 28 C 10.076086 10.982826 10.710405 9.465619 8.406316 29 C 10.839076 11.845465 11.699284 10.509153 9.368500 30 C 10.323073 11.429484 11.446218 10.350757 9.120993 31 C 8.969720 10.100038 10.178275 9.135235 7.873601 32 H 7.940039 8.388816 8.111151 7.339504 6.831150 33 H 9.098719 10.063274 10.119446 9.214400 8.156599 34 H 5.101089 5.995414 5.840150 4.722234 3.528081 35 H 6.800800 8.069984 8.397429 7.540833 6.166301 36 H 2.928284 4.248910 5.272151 5.287066 4.290794 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244166 9.036106 8.656834 7.381806 6.399233 42 H 11.916365 12.911704 12.736606 11.525899 10.407245 43 H 11.054654 12.213267 12.312958 11.263348 10.000945 44 H 7.088680 8.245764 8.555108 7.776958 6.541108 45 H 5.419294 6.517977 6.812291 6.091282 4.901644 46 H 6.433245 7.420240 7.299559 6.144509 4.914666 47 H 6.774052 7.930403 8.086454 7.124114 5.812666 48 H 7.825994 8.928265 8.927696 7.816111 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617074 5.600441 6.418169 7.181304 7.195024 33 H 3.148022 3.671364 4.079965 4.070418 3.593763 34 H 3.193333 3.609406 4.993902 5.875524 5.631650 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294823 8.306244 9.593929 10.024527 9.210555 37 H 8.335480 9.140036 10.509831 11.159204 10.518746 38 H 10.049621 10.624915 12.010033 12.843295 12.381205 39 H 8.134099 8.165301 9.447586 10.583584 10.567252 40 H 5.881357 6.107162 7.445978 8.457228 8.301740 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051171 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651456 4.732505 5.438055 5.221069 47 H 4.004027 4.723064 5.635203 5.956303 5.402179 48 H 2.662843 3.187454 3.923785 4.232177 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462266 0.000000 33 H 3.094464 4.161885 0.000000 34 H 4.431163 5.025809 4.972406 0.000000 35 H 2.829449 7.117593 4.766485 3.474616 0.000000 36 H 7.850864 8.751708 8.539467 5.213483 5.205135 37 H 9.141970 8.403259 9.278445 5.631155 6.814890 38 H 11.035695 9.149090 10.906103 7.020058 8.938930 39 H 9.429236 7.385657 9.487444 5.010176 8.078581 40 H 7.113767 6.459123 7.565681 2.740059 5.624271 41 H 3.368893 5.262557 4.235244 3.170661 4.520358 42 H 3.389605 7.961243 4.837394 6.929717 6.060476 43 H 2.135752 7.984434 4.096576 6.552620 4.572645 44 H 2.806449 5.153989 2.676938 3.641786 2.557004 45 H 4.104401 4.599008 3.786432 2.555023 3.024791 46 H 4.246083 7.405781 6.244990 2.639543 3.062179 47 H 4.424391 8.587176 6.821980 3.871033 2.512282 48 H 3.062544 7.870454 5.725229 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305444 0.000000 38 H 4.707939 2.456669 0.000000 39 H 6.301644 4.959088 4.305484 0.000000 40 H 4.763463 4.299944 4.958046 2.472605 0.000000 41 H 8.202833 8.801734 10.082868 7.316234 5.416216 42 H 11.087530 12.242333 13.914838 11.558810 9.475814 43 H 9.723428 11.167138 13.133762 11.532060 9.223425 44 H 6.023916 7.103744 9.055122 8.290320 6.096515 45 H 4.826090 5.525931 7.338687 6.660617 4.587079 46 H 5.803135 6.868289 8.444924 6.372333 4.036998 47 H 5.371090 6.958208 8.858571 7.544103 5.157633 48 H 6.700424 8.105737 9.917374 8.081601 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986092 4.529428 0.000000 45 H 4.562599 7.194342 6.082804 1.772396 0.000000 46 H 3.490516 6.393221 6.056349 4.762134 4.403988 47 H 4.891511 6.870269 5.982079 4.903905 4.822648 48 H 3.550607 5.129075 4.542018 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601412335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000035 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1371 17. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000060 0.000000586 0.000000216 2 9 0.000000313 0.000001050 0.000000624 3 9 -0.000000310 0.000000511 -0.000000076 4 8 -0.000000082 0.000000011 -0.000000372 5 7 0.000000608 0.000000060 0.000000133 6 7 0.000000876 -0.000000582 0.000000654 7 7 0.000000634 -0.000000488 0.000000387 8 7 -0.000000368 0.000000173 -0.000000176 9 7 -0.000000521 -0.000001993 -0.000001186 10 6 0.000000774 -0.000000850 0.000000269 11 6 0.000000908 0.000000169 0.000000657 12 6 0.000000452 -0.000000125 0.000000331 13 6 0.000000151 0.000000489 0.000000139 14 6 -0.000000139 0.000000508 0.000000180 15 6 -0.000000526 0.000000743 -0.000000081 16 6 0.000000033 0.000000361 -0.000000036 17 6 -0.000000021 0.000000282 -0.000000074 18 6 -0.000000156 -0.000000374 0.000000101 19 6 -0.000000154 -0.000001877 -0.000000731 20 6 -0.000000210 -0.000000495 -0.000000304 21 6 -0.000000119 -0.000000705 -0.000000517 22 6 -0.000000113 -0.000001071 -0.000000584 23 6 -0.000000499 -0.000001236 -0.000000733 24 6 -0.000000524 -0.000001111 -0.000000927 25 6 -0.000000364 -0.000000750 -0.000000520 26 6 0.000000063 0.000000540 0.000000222 27 6 -0.000000104 0.000000431 0.000000006 28 6 -0.000000232 0.000000602 0.000000260 29 6 0.000000013 0.000001001 0.000000308 30 6 0.000000159 0.000001125 0.000000484 31 6 0.000000098 0.000000948 0.000000515 32 1 0.000000884 -0.000001015 0.000000251 33 1 0.000000857 0.000000213 0.000000777 34 1 -0.000000285 -0.000000133 0.000000091 35 1 -0.000000003 0.000000915 0.000000328 36 1 0.000000033 0.000000110 0.000000066 37 1 0.000000059 -0.000000538 -0.000000185 38 1 -0.000000040 -0.000001246 -0.000000514 39 1 -0.000000574 -0.000001330 -0.000000901 40 1 -0.000000506 -0.000000640 -0.000000579 41 1 -0.000000273 0.000000181 -0.000000139 42 1 -0.000000046 0.000001136 0.000000416 43 1 0.000000227 0.000001405 0.000000721 44 1 0.000000596 0.000000446 0.000000521 45 1 0.000000455 0.000000065 0.000000434 46 1 -0.000000699 0.000000557 -0.000000304 47 1 -0.000000696 0.000000956 -0.000000132 48 1 -0.000000569 0.000000983 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000077 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= 1.14D-11 DEPred=-3.32D-11 R=-3.43D-01 Trust test=-3.43D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00180 0.00295 0.00324 0.00411 0.00661 Eigenvalues --- 0.00810 0.00962 0.01128 0.01390 0.01637 Eigenvalues --- 0.01807 0.01923 0.02048 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02499 0.02519 0.03254 0.04663 0.04682 Eigenvalues --- 0.04952 0.05137 0.05468 0.05553 0.05596 Eigenvalues --- 0.05817 0.05975 0.06752 0.06886 0.07359 Eigenvalues --- 0.07448 0.08571 0.08609 0.09834 0.12751 Eigenvalues --- 0.15035 0.15603 0.15790 0.15842 0.15963 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16083 0.16168 0.16863 0.18377 Eigenvalues --- 0.19042 0.19417 0.20838 0.22020 0.22185 Eigenvalues --- 0.22431 0.22946 0.23273 0.23422 0.23987 Eigenvalues --- 0.24431 0.24667 0.24845 0.24931 0.25008 Eigenvalues --- 0.25140 0.25345 0.25812 0.26108 0.27343 Eigenvalues --- 0.27789 0.29549 0.29825 0.30648 0.31446 Eigenvalues --- 0.32857 0.33626 0.34455 0.34507 0.34546 Eigenvalues --- 0.34663 0.34692 0.34819 0.35338 0.35419 Eigenvalues --- 0.35422 0.35468 0.35494 0.35495 0.35665 Eigenvalues --- 0.35794 0.35964 0.36020 0.36624 0.36903 Eigenvalues --- 0.40314 0.40367 0.41051 0.42006 0.42459 Eigenvalues --- 0.43008 0.44553 0.45512 0.46035 0.46745 Eigenvalues --- 0.46864 0.46961 0.47578 0.47784 0.48101 Eigenvalues --- 0.48486 0.49039 0.49317 0.51097 0.51888 Eigenvalues --- 0.52628 0.53982 0.54419 0.56529 0.59612 Eigenvalues --- 0.63093 0.68258 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.04308285D-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= 1.79803478D-03 Quartic linear search produced a step of -0.61077. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 0.00000 -0.00000 2.46492 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 -0.00000 0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 -0.00000 0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A7 1.78469 0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 -0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 -0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 -0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 -0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 -0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A56 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 -0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 0.00000 2.09435 A60 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A63 2.10857 0.00000 -0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 -0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 0.00000 2.06980 A73 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 -0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 -0.00000 0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 -0.00000 0.00000 2.11945 A80 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 -0.00000 0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 -0.00000 0.00000 3.11755 D3 0.00669 -0.00000 -0.00000 0.00000 -0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 -0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 -0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 -0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 -0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 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-3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.001581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976597 6.695385 2 9 0 -1.994762 10.815135 2.800212 3 9 0 2.386992 9.360146 -0.036058 4 8 0 1.081036 8.426393 4.479609 5 7 0 1.111825 11.204076 5.090519 6 7 0 2.122459 10.931591 5.940775 7 7 0 2.691255 12.623075 4.552815 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765523 4.212400 11.970408 10 6 0 3.042680 11.807297 5.578964 11 6 0 1.467959 12.209518 4.271980 12 6 0 -0.110351 10.433929 5.116190 13 6 0 -0.055256 9.193683 4.184245 14 6 0 -1.352897 8.342842 4.379037 15 6 0 -1.366128 7.118937 3.456151 16 6 0 -1.476023 7.894194 5.808474 17 6 0 -2.183967 7.277343 8.050511 18 6 0 -0.864691 7.031795 7.769186 19 6 0 2.980425 4.692466 11.260119 20 6 0 0.122879 6.437197 8.679385 21 6 0 -0.115390 6.360295 10.059255 22 6 0 0.815460 5.786657 10.908694 23 6 0 2.015179 5.282161 10.387291 24 6 0 2.268704 5.360204 9.011604 25 6 0 1.328071 5.933204 8.170885 26 6 0 0.068978 9.646648 2.734865 27 6 0 1.185376 9.289435 1.978298 28 6 0 1.299918 9.719919 0.665794 29 6 0 0.336113 10.505731 0.054416 30 6 0 -0.782374 10.869074 0.796880 31 6 0 -0.895018 10.438605 2.108457 32 1 0 4.000064 11.862247 6.079867 33 1 0 0.813324 12.606015 3.508334 34 1 0 0.898009 7.979856 5.329453 35 1 0 -2.211513 8.977301 4.142468 36 1 0 -2.733964 7.069983 8.957302 37 1 0 -1.029285 6.766962 10.479606 38 1 0 0.623734 5.734132 11.974939 39 1 0 3.197100 4.969587 8.608867 40 1 0 1.518934 5.987327 7.104956 41 1 0 1.958302 8.675424 2.423413 42 1 0 0.459681 10.823445 -0.974741 43 1 0 -1.569164 11.481956 0.371108 44 1 0 -0.941528 11.084422 4.839194 45 1 0 -0.251348 10.109628 6.148704 46 1 0 -0.485232 6.498885 3.638140 47 1 0 -2.260583 6.517142 3.635744 48 1 0 -1.365660 7.427281 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441375 3.879131 5.595348 2.844236 0.000000 6 N 5.931145 5.179595 6.185624 3.081490 1.348542 7 N 7.626783 5.319682 5.638885 4.495586 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375116 9 N 9.342812 12.683434 13.136014 9.004237 10.161620 10 C 7.211571 5.837951 6.160109 4.060435 2.081023 11 C 6.590684 4.012585 5.246212 3.808524 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806221 5.595039 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262363 17 C 1.713050 6.333831 9.519681 4.973118 5.919715 18 C 2.540641 6.346765 8.770205 4.068424 5.337584 19 C 8.183174 11.567610 12.236953 7.970270 9.162789 20 C 3.979680 7.629903 9.467248 4.744795 6.048232 21 C 4.695256 8.721889 10.824803 6.068990 7.046744 22 C 6.069253 9.946377 11.620118 6.954989 7.955339 23 C 6.759236 10.210642 11.198858 6.757183 7.996307 24 C 6.292592 9.301334 9.893115 5.599201 7.131909 25 C 4.977815 7.982393 8.956515 4.461226 6.108806 26 C 5.260867 2.372478 3.623988 2.357418 3.010352 27 C 6.418399 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922457 2.342249 3.607704 4.795986 4.704843 31 C 5.602152 1.352677 4.066154 3.684582 3.675058 32 H 7.998885 6.913068 6.801988 4.783998 3.123128 33 H 6.772051 3.405001 5.057154 4.299335 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240124 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447725 7.244470 10.599508 6.036871 6.843451 37 H 4.419114 8.734584 11.356705 6.573213 7.301685 38 H 6.765921 10.809659 12.669692 7.977303 8.806461 39 H 7.118197 9.739935 9.729748 5.786018 7.456272 40 H 4.921996 7.361020 7.945031 3.610159 5.606975 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112082 43 H 7.364167 2.554668 4.507664 5.765397 5.434865 44 H 4.146854 2.310684 6.149818 3.359343 2.072134 45 H 3.494256 3.840524 6.765637 2.719265 2.043480 46 H 4.204415 4.648744 5.471400 2.622319 5.176758 47 H 3.462211 4.386516 6.569989 3.940022 5.954566 48 H 4.608829 3.468041 4.877588 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430685 0.000000 9 N 9.176256 11.265620 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952664 0.000000 11 C 2.201441 1.321495 5.663033 11.335718 2.085602 12 C 2.431676 3.599826 3.369521 10.035444 3.470145 13 C 3.293656 4.409070 2.965407 10.001794 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734102 6.925357 3.169181 10.357334 6.776772 16 C 4.710877 6.426912 1.304377 8.888129 5.981950 17 C 6.029081 8.036076 2.305424 7.756024 7.344852 18 C 5.241619 7.365610 1.377539 6.858436 6.547522 19 C 8.243677 10.390675 6.482214 1.162477 9.104956 20 C 5.630087 7.867034 2.461139 5.389751 6.853891 21 C 6.547258 8.798895 3.730687 4.829849 7.727628 22 C 7.270407 9.521157 4.875022 3.508333 8.343538 23 C 7.190207 9.401448 5.085707 2.591207 8.170261 24 C 6.363312 8.532798 4.248314 3.508909 7.344866 25 C 5.530671 7.726777 2.867740 4.831016 6.645517 26 C 4.018175 4.363531 4.421576 11.335377 4.647603 27 C 4.390448 4.473138 5.177654 11.501118 4.770116 28 C 5.474500 5.047085 6.526914 12.814300 5.615479 29 C 6.166167 5.501403 7.202037 13.905313 6.288101 30 C 5.907759 5.408296 6.683562 13.778331 6.195130 31 C 4.902536 4.858821 5.358722 12.559632 5.424316 32 H 2.100207 2.150286 6.356840 9.657828 1.081900 33 H 3.230216 2.148920 6.155735 12.279045 3.145710 34 H 3.253572 5.037696 1.905908 8.155896 4.394448 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.899007 8.925768 3.349423 7.712841 8.199081 37 H 6.919438 9.124875 4.072020 5.633690 8.124172 38 H 8.103758 10.335381 5.833617 3.490922 9.145661 39 H 6.619596 8.676595 4.888207 3.492334 7.480536 40 H 5.115204 7.205617 2.520764 5.645365 6.206650 41 H 4.181994 4.544835 4.920313 10.692509 4.576244 42 H 7.113430 6.226753 8.275373 14.906756 7.112728 43 H 6.704638 6.077828 7.445166 14.691804 6.963959 44 H 3.259579 3.955576 4.080084 10.965183 4.116275 45 H 2.520678 4.186071 2.760384 9.208952 3.749307 46 H 5.634809 6.959339 2.985569 9.629311 6.662747 47 H 6.634123 7.914805 3.468628 10.540039 7.738633 48 H 6.076924 6.932235 4.175813 11.318470 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379814 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883166 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965564 2.519002 1.503242 2.479218 17 C 7.206955 4.782693 4.811629 3.912248 4.669271 18 C 6.669372 4.379718 4.263889 3.667465 4.342960 19 C 10.374378 8.959083 8.918762 8.913598 9.256468 20 C 7.386078 5.359535 5.276005 4.929745 5.473945 21 C 8.379317 6.405342 6.522840 6.142214 6.763199 22 C 9.258773 7.483807 7.588425 7.339774 7.878749 23 C 9.256606 7.670926 7.620006 7.537296 7.927653 24 C 8.367696 6.824723 6.587849 6.593391 6.867911 25 C 7.390071 5.626432 5.332693 5.231831 5.558182 26 C 3.299724 2.514494 1.523586 2.534746 2.994847 27 C 3.723939 3.582616 2.532694 3.619725 3.661323 28 C 4.385308 4.722784 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121834 5.093113 30 C 4.351679 4.392881 3.848360 4.420316 4.634223 31 C 3.660686 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081162 2.855930 3.585428 4.860584 5.904300 34 H 4.396946 2.661719 1.921873 2.470148 3.062150 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125467 5.740524 5.870915 4.948538 5.668865 37 H 8.625095 6.561808 6.816838 6.309126 7.040332 38 H 10.098461 8.346820 8.551282 8.271044 8.857030 39 H 8.614819 7.279907 6.928065 7.069143 7.210633 40 H 6.836960 5.136344 4.614038 4.607223 4.787265 41 H 4.018391 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172662 6.057208 43 H 4.997026 5.073687 4.697672 5.095517 5.347397 44 H 2.719044 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175741 46 H 6.068611 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942206 3.762444 2.451172 2.423810 25 C 4.158053 3.762394 2.485250 3.716594 1.401809 26 C 3.860725 6.240630 5.749225 10.281071 6.755797 27 C 4.868264 7.229990 6.544776 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897838 9.538791 30 C 5.869168 8.214630 7.958928 12.719612 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768059 7.946510 7.060659 8.903957 7.156901 33 H 5.721277 7.616421 7.214050 11.287638 8.079034 34 H 2.423392 4.170882 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825940 2.737569 2.728297 4.581540 2.162643 38 H 6.862953 5.066144 4.646256 2.673954 3.406733 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779785 4.033570 2.685849 4.591078 2.151785 41 H 4.885033 7.125816 6.264830 9.746593 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662088 13.614937 9.866107 44 H 3.376796 5.133231 5.001455 9.872543 6.121824 45 H 2.554160 3.920934 3.532027 8.118902 4.475616 46 H 2.763857 4.791734 4.182526 8.565541 5.078165 47 H 2.689343 4.480396 4.393032 9.430202 5.579032 48 H 3.434341 5.703698 5.399234 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029994 9.070185 9.021978 7.912639 6.702634 27 C 8.693315 9.599910 9.351898 8.128952 7.045054 28 C 10.076075 10.982816 10.710407 9.465633 8.406331 29 C 10.839063 11.845454 11.699285 10.509166 9.368514 30 C 10.323059 11.429471 11.446217 10.350769 9.121005 31 C 8.969705 10.100026 10.178274 9.135247 7.873614 32 H 7.940023 8.388806 8.111178 7.339568 6.831212 33 H 9.098686 10.063249 10.119454 9.214439 8.156638 34 H 5.101076 5.995403 5.840150 4.722247 3.528097 35 H 6.800795 8.069980 8.397428 7.540837 6.166305 36 H 2.928291 4.248913 5.272147 5.287058 4.290786 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244155 9.036097 8.656837 7.381822 6.399250 42 H 11.916353 12.911694 12.736608 11.525912 10.407258 43 H 11.054639 12.213254 12.312957 11.263359 10.000957 44 H 7.088647 8.245736 8.555101 7.776971 6.541124 45 H 5.419261 6.517950 6.812284 6.091297 4.901663 46 H 6.433250 7.420244 7.299556 6.144500 4.914656 47 H 6.774065 7.930413 8.086453 7.124102 5.812653 48 H 7.825997 8.928267 8.927694 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617060 5.600420 6.418142 7.181277 7.195002 33 H 3.148041 3.671395 4.079995 4.070439 3.593772 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335454 9.140013 10.509808 11.159180 10.518720 38 H 10.049602 10.624898 12.010016 12.843276 12.381186 39 H 8.134122 8.165327 9.447611 10.583608 10.567275 40 H 5.881386 6.107193 7.446007 8.457255 8.301765 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431461 46 H 3.321365 3.651462 4.732512 5.438060 5.221073 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187457 3.923789 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462250 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025816 4.972424 0.000000 35 H 2.829447 7.117592 4.766480 3.474617 0.000000 36 H 7.850860 8.751718 8.539447 5.213481 5.205136 37 H 9.141943 8.403213 9.278383 5.631132 6.814879 38 H 11.035675 9.149059 10.906058 7.020041 8.938924 39 H 9.429258 7.385753 9.487510 5.010198 8.078588 40 H 7.113792 6.459218 7.565752 2.740097 5.624279 41 H 3.368893 5.262536 4.235278 3.170663 4.520358 42 H 3.389605 7.961212 4.837414 6.929718 6.060475 43 H 2.135752 7.984413 4.096577 6.552621 4.572643 44 H 2.806451 5.153991 2.676927 3.641784 2.557000 45 H 4.104403 4.599013 3.786426 2.555020 3.024796 46 H 4.246086 7.405779 6.245009 2.639540 3.062179 47 H 4.424392 8.587176 6.821987 3.871032 2.512282 48 H 3.062546 7.870446 5.725243 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707947 2.456670 0.000000 39 H 6.301634 4.959088 4.305484 0.000000 40 H 4.763451 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801713 10.082853 7.316261 5.416249 42 H 11.087530 12.242309 13.914820 11.558834 9.475841 43 H 9.723424 11.167111 13.133741 11.532081 9.223449 44 H 6.023900 7.103691 9.055082 8.290349 6.096551 45 H 4.826080 5.525878 7.338648 6.660647 4.587122 46 H 5.803139 6.868298 8.444932 6.372319 4.036978 47 H 5.371099 6.958230 8.858587 7.544083 5.157605 48 H 6.700429 8.105742 9.917378 8.081592 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393227 6.056352 4.762131 4.403987 47 H 4.891515 6.870273 5.982080 4.903901 4.822650 48 H 3.550609 5.129080 4.542022 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600311211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= 0.000012 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000027 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000047 0.000000591 0.000000223 2 9 0.000000299 0.000001064 0.000000645 3 9 -0.000000322 0.000000493 -0.000000044 4 8 -0.000000108 -0.000000010 -0.000000084 5 7 0.000000626 -0.000000173 0.000000480 6 7 0.000000607 -0.000000504 0.000000239 7 7 0.000001009 -0.000000439 0.000000586 8 7 -0.000000232 0.000000036 -0.000000153 9 7 -0.000000507 -0.000002001 -0.000001169 10 6 0.000000825 -0.000000653 0.000000297 11 6 0.000000791 -0.000000092 0.000000542 12 6 0.000000459 0.000000186 0.000000393 13 6 0.000000022 0.000000319 0.000000145 14 6 -0.000000135 0.000000634 0.000000131 15 6 -0.000000552 0.000000774 -0.000000100 16 6 -0.000000026 0.000000341 0.000000084 17 6 -0.000000069 0.000000179 0.000000052 18 6 -0.000000154 -0.000000133 -0.000000203 19 6 -0.000000180 -0.000001848 -0.000000754 20 6 -0.000000203 -0.000000538 -0.000000329 21 6 -0.000000130 -0.000000740 -0.000000375 22 6 -0.000000273 -0.000001054 -0.000000523 23 6 -0.000000385 -0.000001286 -0.000000794 24 6 -0.000000438 -0.000001115 -0.000000883 25 6 -0.000000396 -0.000000690 -0.000000593 26 6 0.000000009 0.000000569 0.000000225 27 6 -0.000000153 0.000000422 0.000000061 28 6 -0.000000160 0.000000631 0.000000126 29 6 -0.000000032 0.000000985 0.000000360 30 6 0.000000139 0.000001123 0.000000528 31 6 0.000000187 0.000000909 0.000000471 32 1 0.000000876 -0.000001025 0.000000251 33 1 0.000000807 0.000000250 0.000000669 34 1 -0.000000161 -0.000000097 -0.000000164 35 1 -0.000000011 0.000000884 0.000000332 36 1 -0.000000016 0.000000139 0.000000028 37 1 0.000000057 -0.000000579 -0.000000190 38 1 -0.000000059 -0.000001264 -0.000000507 39 1 -0.000000554 -0.000001302 -0.000000922 40 1 -0.000000475 -0.000000603 -0.000000561 41 1 -0.000000250 0.000000151 -0.000000130 42 1 -0.000000046 0.000001139 0.000000408 43 1 0.000000245 0.000001399 0.000000721 44 1 0.000000585 0.000000439 0.000000585 45 1 0.000000457 -0.000000001 0.000000342 46 1 -0.000000683 0.000000538 -0.000000292 47 1 -0.000000676 0.000000977 -0.000000114 48 1 -0.000000568 0.000000976 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 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 0.000000233 RMS 0.000000023 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -1.05D-11 DEPred=-3.00D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00176 0.00297 0.00324 0.00413 0.00671 Eigenvalues --- 0.00808 0.00959 0.01124 0.01391 0.01637 Eigenvalues --- 0.01807 0.01923 0.02047 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02189 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02499 0.02519 0.03251 0.04660 0.04683 Eigenvalues --- 0.04924 0.05132 0.05469 0.05554 0.05596 Eigenvalues --- 0.05807 0.05958 0.06754 0.06882 0.07350 Eigenvalues --- 0.07448 0.08568 0.08613 0.09824 0.12759 Eigenvalues --- 0.15072 0.15610 0.15784 0.15840 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16083 0.16173 0.16879 0.18327 Eigenvalues --- 0.19028 0.19420 0.20801 0.22016 0.22124 Eigenvalues --- 0.22398 0.22944 0.23275 0.23409 0.23992 Eigenvalues --- 0.24430 0.24671 0.24846 0.24933 0.25007 Eigenvalues --- 0.25139 0.25346 0.25814 0.26098 0.27373 Eigenvalues --- 0.27796 0.29553 0.29842 0.30672 0.31451 Eigenvalues --- 0.32862 0.33631 0.34453 0.34507 0.34543 Eigenvalues --- 0.34646 0.34692 0.34818 0.35337 0.35419 Eigenvalues --- 0.35422 0.35468 0.35494 0.35496 0.35665 Eigenvalues --- 0.35789 0.35966 0.36032 0.36631 0.36899 Eigenvalues --- 0.40295 0.40360 0.41073 0.42010 0.42456 Eigenvalues --- 0.43009 0.44557 0.45514 0.45995 0.46740 Eigenvalues --- 0.46863 0.46962 0.47581 0.47786 0.48101 Eigenvalues --- 0.48488 0.49075 0.49322 0.51110 0.51863 Eigenvalues --- 0.52549 0.53981 0.54396 0.56544 0.59614 Eigenvalues --- 0.63166 0.68239 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.04208600D-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= 1.76123186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.068962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976604 6.695388 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386992 9.360145 -0.036059 4 8 0 1.081036 8.426396 4.479610 5 7 0 1.111824 11.204077 5.090519 6 7 0 2.122454 10.931594 5.940781 7 7 0 2.691260 12.623070 4.552816 8 7 0 -0.489715 7.380873 6.490455 9 7 0 3.765524 4.212395 11.970406 10 6 0 3.042678 11.807296 5.578971 11 6 0 1.467964 12.209514 4.271977 12 6 0 -0.110352 10.433931 5.116187 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366129 7.118937 3.456153 16 6 0 -1.476022 7.894196 5.808475 17 6 0 -2.183965 7.277350 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980426 4.692462 11.260118 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115392 6.360287 10.059254 22 6 0 0.815457 5.786648 10.908693 23 6 0 2.015180 5.282159 10.387290 24 6 0 2.268708 5.360211 9.011604 25 6 0 1.328075 5.933213 8.170886 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869071 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000060 11.862247 6.079878 33 1 0 0.813334 12.606008 3.508326 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733961 7.069992 8.957306 37 1 0 -1.029291 6.766947 10.479606 38 1 0 0.623728 5.734116 11.974937 39 1 0 3.197107 4.969600 8.608867 40 1 0 1.518941 5.987342 7.104958 41 1 0 1.958302 8.675424 2.423413 42 1 0 0.459680 10.823441 -0.974743 43 1 0 -1.569166 11.481952 0.371105 44 1 0 -0.941528 11.084426 4.839189 45 1 0 -0.251352 10.109632 6.148701 46 1 0 -0.485233 6.498885 3.638141 47 1 0 -2.260584 6.517142 3.635746 48 1 0 -1.365662 7.427280 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441370 3.879134 5.595349 2.844234 0.000000 6 N 5.931137 5.179598 6.185632 3.081492 1.348542 7 N 7.626779 5.319688 5.638886 4.495582 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375115 9 N 9.342813 12.683437 13.136014 9.004238 10.161623 10 C 7.211563 5.837956 6.160116 4.060434 2.081023 11 C 6.590682 4.012591 5.246207 3.808518 1.344526 12 C 4.083922 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770205 4.068424 5.337582 19 C 8.183175 11.567613 12.236953 7.970272 9.162791 20 C 3.979681 7.629904 9.467248 4.744796 6.048231 21 C 4.695256 8.721894 10.824805 6.068993 7.046750 22 C 6.069253 9.946382 11.620120 6.954992 7.955345 23 C 6.759236 10.210644 11.198858 6.757184 7.996308 24 C 6.292593 9.301333 9.893112 5.599199 7.131904 25 C 4.977815 7.982392 8.956512 4.461223 6.108799 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607704 4.795986 4.704847 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998876 6.913074 6.801999 4.783998 3.123128 33 H 6.772052 3.405007 5.057142 4.299327 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843446 37 H 4.419114 8.734591 11.356710 6.573219 7.301695 38 H 6.765921 10.809665 12.669696 7.977307 8.806470 39 H 7.118197 9.739932 9.729743 5.786014 7.456264 40 H 4.921997 7.361015 7.945025 3.610152 5.606962 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112085 43 H 7.364166 2.554668 4.507664 5.765397 5.434869 44 H 4.146854 2.310684 6.149815 3.359343 2.072134 45 H 3.494250 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471401 2.622321 5.176757 47 H 3.462213 4.386515 6.569991 3.940023 5.954566 48 H 4.608830 3.468039 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176257 11.265618 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952662 0.000000 11 C 2.201441 1.321496 5.663032 11.335718 2.085602 12 C 2.431676 3.599826 3.369524 10.035449 3.470145 13 C 3.293657 4.409069 2.965408 10.001796 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925356 3.169180 10.357333 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029072 8.036071 2.305424 7.756024 7.344844 18 C 5.241613 7.365606 1.377539 6.858436 6.547516 19 C 8.243678 10.390672 6.482215 1.162477 9.104953 20 C 5.630084 7.867030 2.461140 5.389752 6.853885 21 C 6.547261 8.798898 3.730689 4.829850 7.727630 22 C 7.270410 9.521160 4.875023 3.508333 8.343540 23 C 7.190206 9.401444 5.085708 2.591207 8.170257 24 C 6.363305 8.532788 4.248313 3.508909 7.344856 25 C 5.530662 7.726765 2.867739 4.831016 6.645506 26 C 4.018180 4.363532 4.421577 11.335378 4.647607 27 C 4.390454 4.473138 5.177654 11.501119 4.770122 28 C 5.474508 5.047086 6.526914 12.814300 5.615487 29 C 6.166174 5.501408 7.202037 13.905314 6.288109 30 C 5.907766 5.408302 6.683562 13.778333 6.195138 31 C 4.902541 4.858826 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356836 9.657824 1.081900 33 H 3.230217 2.148920 6.155735 12.279046 3.145710 34 H 3.253572 5.037691 1.905908 8.155898 4.394445 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898997 8.925762 3.349423 7.712842 8.199070 37 H 6.919444 9.124884 4.072023 5.633690 8.124178 38 H 8.103764 10.335389 5.833618 3.490922 9.145667 39 H 6.619587 8.676580 4.888206 3.492335 7.480522 40 H 5.115190 7.205599 2.520762 5.645366 6.206632 41 H 4.182000 4.544831 4.920313 10.692509 4.576248 42 H 7.113437 6.226759 8.275374 14.906757 7.112737 43 H 6.704644 6.077836 7.445167 14.691806 6.963967 44 H 3.259578 3.955577 4.080088 10.965190 4.116275 45 H 2.520676 4.186071 2.760387 9.208959 3.749306 46 H 5.634811 6.959337 2.985568 9.629309 6.662748 47 H 6.634123 7.914804 3.468627 10.540037 7.738633 48 H 6.076927 6.932236 4.175813 11.318469 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669371 4.379720 4.263889 3.667465 4.342960 19 C 10.374378 8.959088 8.918764 8.913598 9.256467 20 C 7.386077 5.359538 5.276006 4.929746 5.473945 21 C 8.379323 6.405350 6.522844 6.142216 6.763197 22 C 9.258778 7.483815 7.588429 7.339775 7.878747 23 C 9.256606 7.670930 7.620008 7.537296 7.927652 24 C 8.367688 6.824722 6.587848 6.593390 6.867911 25 C 7.390062 5.626431 5.332691 5.231830 5.558182 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582616 2.532694 3.619726 3.661323 28 C 4.385305 4.722784 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585425 4.860584 5.904298 34 H 4.396942 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625107 6.561819 6.816845 6.309129 7.040330 38 H 10.098470 8.346830 8.551288 8.271046 8.857028 39 H 8.614807 7.279904 6.928062 7.069141 7.210633 40 H 6.836944 5.136337 4.614033 4.607221 4.787266 41 H 4.018384 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073687 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732518 4.175740 46 H 6.068609 4.220159 2.782993 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229990 6.544777 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958929 12.719614 9.088174 31 C 4.527883 6.852953 6.606900 11.479989 7.760443 32 H 6.768055 7.946499 7.060652 8.903951 7.156893 33 H 5.721277 7.616421 7.214051 11.287638 8.079034 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050815 9.622205 13.915275 10.609183 43 H 6.515034 8.776672 8.662089 13.614939 9.866108 44 H 3.376798 5.133233 5.001458 9.872550 6.121829 45 H 2.554159 3.920931 3.532028 8.118909 4.475620 46 H 2.763857 4.791735 4.182526 8.565540 5.078164 47 H 2.689343 4.480397 4.393031 9.430200 5.579031 48 H 3.434342 5.703699 5.399233 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021979 7.912637 6.702631 27 C 8.693318 9.599913 9.351898 8.128949 7.045051 28 C 10.076078 10.982819 10.710407 9.465631 8.406328 29 C 10.839067 11.845457 11.699285 10.509164 9.368512 30 C 10.323063 11.429475 11.446219 10.350767 9.121003 31 C 8.969709 10.100030 10.178275 9.135245 7.873612 32 H 7.940022 8.388806 8.111172 7.339555 6.831198 33 H 9.098694 10.063256 10.119454 9.214432 8.156631 34 H 5.101079 5.995406 5.840151 4.722245 3.528095 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656837 7.381819 6.399247 42 H 11.916356 12.911697 12.736608 11.525910 10.407256 43 H 11.054644 12.213258 12.312958 11.263357 10.000955 44 H 7.088658 8.245746 8.555107 7.776972 6.541124 45 H 5.419271 6.517959 6.812290 6.091298 4.901663 46 H 6.433248 7.420242 7.299555 6.144499 4.914656 47 H 6.774061 7.930410 8.086451 7.124102 5.812653 48 H 7.825996 8.928266 8.927693 7.816104 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600428 6.418152 7.181287 7.195012 33 H 3.148036 3.671385 4.079985 4.070433 3.593772 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593929 10.024525 9.210552 37 H 8.335461 9.140019 10.509813 11.159186 10.518727 38 H 10.049607 10.624902 12.010020 12.843281 12.381192 39 H 8.134118 8.165322 9.447606 10.583604 10.567271 40 H 5.881381 6.107187 7.446002 8.457249 8.301760 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438060 5.221072 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025814 4.972418 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850860 8.751705 8.539447 5.213480 5.205135 37 H 9.141950 8.403217 9.278397 5.631137 6.814882 38 H 11.035681 9.149062 10.906070 7.020045 8.938926 39 H 9.429254 7.385736 9.487498 5.010195 8.078586 40 H 7.113787 6.459199 7.565738 2.740090 5.624277 41 H 3.368893 5.262543 4.235266 3.170663 4.520359 42 H 3.389605 7.961224 4.837409 6.929718 6.060476 43 H 2.135752 7.984423 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676929 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024793 46 H 4.246086 7.405781 6.245004 2.639541 3.062179 47 H 4.424392 8.587176 6.821986 3.871032 2.512282 48 H 3.062546 7.870450 5.725240 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082856 7.316256 5.416243 42 H 11.087529 12.242315 13.914825 11.558829 9.475835 43 H 9.723424 11.167118 13.133747 11.532077 9.223444 44 H 6.023900 7.103705 9.055095 8.290347 6.096546 45 H 4.826076 5.525890 7.338659 6.660646 4.587116 46 H 5.803141 6.868296 8.444929 6.372319 4.036980 47 H 5.371101 6.958225 8.858582 7.544084 5.157608 48 H 6.700430 8.105741 9.917376 8.081592 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490523 6.393227 6.056351 4.762132 4.403987 47 H 4.891516 6.870273 5.982080 4.903902 4.822648 48 H 3.550611 5.129080 4.542021 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600161907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000009 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1437 982. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 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 -0.000000091 0.000000590 0.000000243 2 9 0.000000306 0.000001072 0.000000644 3 9 -0.000000302 0.000000483 -0.000000060 4 8 -0.000000139 -0.000000005 -0.000000097 5 7 0.000000678 -0.000000290 0.000000596 6 7 0.000000515 -0.000000470 0.000000083 7 7 0.000001148 -0.000000366 0.000000612 8 7 -0.000000264 0.000000030 -0.000000141 9 7 -0.000000526 -0.000001988 -0.000001184 10 6 0.000000828 -0.000000683 0.000000293 11 6 0.000000643 -0.000000143 0.000000603 12 6 0.000000507 0.000000257 0.000000376 13 6 0.000000067 0.000000358 0.000000145 14 6 -0.000000168 0.000000598 0.000000104 15 6 -0.000000541 0.000000799 -0.000000089 16 6 0.000000036 0.000000348 0.000000146 17 6 -0.000000086 0.000000149 0.000000036 18 6 -0.000000122 -0.000000068 -0.000000287 19 6 -0.000000089 -0.000001901 -0.000000683 20 6 -0.000000193 -0.000000558 -0.000000294 21 6 -0.000000107 -0.000000699 -0.000000398 22 6 -0.000000319 -0.000001024 -0.000000485 23 6 -0.000000455 -0.000001247 -0.000000814 24 6 -0.000000426 -0.000001122 -0.000000974 25 6 -0.000000443 -0.000000726 -0.000000603 26 6 0.000000004 0.000000558 0.000000228 27 6 -0.000000173 0.000000426 0.000000080 28 6 -0.000000176 0.000000638 0.000000132 29 6 -0.000000023 0.000000991 0.000000353 30 6 0.000000124 0.000001134 0.000000550 31 6 0.000000199 0.000000879 0.000000457 32 1 0.000000893 -0.000001027 0.000000243 33 1 0.000000794 0.000000277 0.000000659 34 1 -0.000000140 -0.000000130 -0.000000144 35 1 -0.000000016 0.000000876 0.000000326 36 1 -0.000000021 0.000000121 0.000000020 37 1 0.000000078 -0.000000570 -0.000000189 38 1 -0.000000034 -0.000001255 -0.000000504 39 1 -0.000000552 -0.000001323 -0.000000905 40 1 -0.000000478 -0.000000616 -0.000000549 41 1 -0.000000254 0.000000144 -0.000000132 42 1 -0.000000044 0.000001141 0.000000404 43 1 0.000000246 0.000001404 0.000000719 44 1 0.000000577 0.000000412 0.000000605 45 1 0.000000463 0.000000039 0.000000318 46 1 -0.000000679 0.000000537 -0.000000289 47 1 -0.000000677 0.000000973 -0.000000118 48 1 -0.000000567 0.000000978 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 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 0.000000332 RMS 0.000000044 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= -3.32D-11 DEPred=-1.07D-12 R= 3.11D+01 Trust test= 3.11D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00179 0.00293 0.00324 0.00410 0.00665 Eigenvalues --- 0.00815 0.00960 0.01130 0.01389 0.01637 Eigenvalues --- 0.01807 0.01924 0.02050 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02200 0.02211 0.02219 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02423 Eigenvalues --- 0.02498 0.02523 0.03252 0.04656 0.04684 Eigenvalues --- 0.04948 0.05134 0.05468 0.05553 0.05595 Eigenvalues --- 0.05823 0.05970 0.06753 0.06876 0.07346 Eigenvalues --- 0.07445 0.08581 0.08617 0.09835 0.12752 Eigenvalues --- 0.15052 0.15604 0.15790 0.15853 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16083 0.16174 0.16882 0.18381 Eigenvalues --- 0.19024 0.19394 0.20793 0.22021 0.22160 Eigenvalues --- 0.22417 0.22944 0.23269 0.23410 0.23989 Eigenvalues --- 0.24433 0.24661 0.24843 0.24930 0.25006 Eigenvalues --- 0.25139 0.25348 0.25814 0.26107 0.27352 Eigenvalues --- 0.27787 0.29548 0.29832 0.30660 0.31447 Eigenvalues --- 0.32842 0.33633 0.34451 0.34507 0.34539 Eigenvalues --- 0.34635 0.34691 0.34818 0.35337 0.35419 Eigenvalues --- 0.35423 0.35467 0.35494 0.35495 0.35665 Eigenvalues --- 0.35785 0.35965 0.36027 0.36628 0.36895 Eigenvalues --- 0.40299 0.40371 0.41156 0.42034 0.42455 Eigenvalues --- 0.43010 0.44557 0.45519 0.45920 0.46729 Eigenvalues --- 0.46855 0.46961 0.47582 0.47783 0.48101 Eigenvalues --- 0.48476 0.49056 0.49343 0.51123 0.51860 Eigenvalues --- 0.52510 0.53983 0.54376 0.56534 0.59597 Eigenvalues --- 0.63184 0.68198 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.74430339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78653372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 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0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.160018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976589 6.695379 2 9 0 -1.994761 10.815134 2.800214 3 9 0 2.386997 9.360159 -0.036056 4 8 0 1.081037 8.426389 4.479606 5 7 0 1.111821 11.204071 5.090524 6 7 0 2.122459 10.931580 5.940773 7 7 0 2.691244 12.623082 4.552829 8 7 0 -0.489715 7.380865 6.490449 9 7 0 3.765524 4.212410 11.970413 10 6 0 3.042676 11.807293 5.578968 11 6 0 1.467948 12.209524 4.271996 12 6 0 -0.110353 10.433920 5.116192 13 6 0 -0.055256 9.193678 4.184243 14 6 0 -1.352896 8.342835 4.379031 15 6 0 -1.366125 7.118932 3.456143 16 6 0 -1.476023 7.894185 5.808468 17 6 0 -2.183966 7.277338 8.050506 18 6 0 -0.864691 7.031790 7.769181 19 6 0 2.980426 4.692474 11.260123 20 6 0 0.122879 6.437197 8.679382 21 6 0 -0.115374 6.360330 10.059256 22 6 0 0.815475 5.786696 10.908698 23 6 0 2.015180 5.282166 10.387292 24 6 0 2.268691 5.360174 9.011600 25 6 0 1.328057 5.933172 8.170879 26 6 0 0.068979 9.646648 2.734865 27 6 0 1.185378 9.289439 1.978298 28 6 0 1.299922 9.719928 0.665795 29 6 0 0.336117 10.505741 0.054419 30 6 0 -0.782372 10.869080 0.796883 31 6 0 -0.895016 10.438607 2.108459 32 1 0 4.000062 11.862241 6.079867 33 1 0 0.813308 12.606027 3.508356 34 1 0 0.898010 7.979849 5.329449 35 1 0 -2.211513 8.977294 4.142463 36 1 0 -2.733962 7.069978 8.957298 37 1 0 -1.029257 6.767025 10.479609 38 1 0 0.623761 5.734199 11.974947 39 1 0 3.197075 4.969531 8.608861 40 1 0 1.518908 5.987268 7.104947 41 1 0 1.958304 8.675427 2.423412 42 1 0 0.459686 10.823460 -0.974736 43 1 0 -1.569162 11.481964 0.371113 44 1 0 -0.941532 11.084414 4.839198 45 1 0 -0.251350 10.109616 6.148705 46 1 0 -0.485229 6.498880 3.638132 47 1 0 -2.260580 6.517136 3.635733 48 1 0 -1.365656 7.427278 2.407803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441371 3.879129 5.595347 2.844238 0.000000 6 N 5.931144 5.179592 6.185615 3.081486 1.348542 7 N 7.626778 5.319679 5.638892 4.495593 2.190271 8 N 2.553703 5.260913 7.401916 2.757512 4.375113 9 N 9.342812 12.683430 13.136018 9.004237 10.161611 10 C 7.211568 5.837947 6.160104 4.060436 2.081023 11 C 6.590678 4.012583 5.246222 3.808532 1.344526 12 C 4.083921 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002818 5.874925 2.437443 3.842879 15 C 3.712546 3.806223 5.595041 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262361 17 C 1.713050 6.333827 9.519682 4.973117 5.919707 18 C 2.540641 6.346762 8.770205 4.068423 5.337577 19 C 8.183174 11.567606 12.236956 7.970270 9.162780 20 C 3.979680 7.629899 9.467249 4.744794 6.048222 21 C 4.695256 8.721873 10.824794 6.068978 7.046711 22 C 6.069253 9.946363 11.620111 6.954979 7.955308 23 C 6.759235 10.210638 11.198860 6.757183 7.996297 24 C 6.292591 9.301340 9.893127 5.599211 7.131922 25 C 4.977813 7.982401 8.956527 4.461238 6.108823 26 C 5.260866 2.372478 3.623988 2.357417 3.010352 27 C 6.418399 3.621681 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835367 3.614983 2.350884 4.945795 5.143125 30 C 6.922456 2.342249 3.607704 4.795986 4.704842 31 C 5.602151 1.352677 4.066154 3.684582 3.675057 32 H 7.998884 6.913065 6.801978 4.783997 3.123128 33 H 6.772043 3.404999 5.057175 4.299346 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240125 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843443 37 H 4.419114 8.734557 11.356687 6.573193 7.301632 38 H 6.765922 10.809638 12.669679 7.977288 8.806416 39 H 7.118195 9.739949 9.729770 5.786037 7.456303 40 H 4.921993 7.361039 7.945055 3.610188 5.607018 41 H 6.555303 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364165 2.554668 4.507664 5.765397 5.434863 44 H 4.146848 2.310685 6.149818 3.359343 2.072134 45 H 3.494251 3.840525 6.765636 2.719265 2.043480 46 H 4.204417 4.648746 5.471404 2.622319 5.176759 47 H 3.462214 4.386517 6.569991 3.940022 5.954566 48 H 4.608831 3.468044 4.877590 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430685 0.000000 9 N 9.176245 11.265612 7.627330 0.000000 10 C 1.320823 1.357194 5.736014 9.952654 0.000000 11 C 2.201441 1.321496 5.663032 11.335710 2.085602 12 C 2.431676 3.599826 3.369517 10.035435 3.470145 13 C 3.293652 4.409073 2.965406 10.001792 4.286423 14 C 4.606380 5.891161 2.475592 10.044288 5.723930 15 C 5.734099 6.925361 3.169182 10.357339 6.776772 16 C 4.710876 6.426913 1.304377 8.888129 5.981950 17 C 6.029076 8.036068 2.305424 7.756023 7.344847 18 C 5.241613 7.365604 1.377539 6.858436 6.547516 19 C 8.243667 10.390667 6.482215 1.162477 9.104946 20 C 5.630079 7.867026 2.461140 5.389751 6.853883 21 C 6.547223 8.798858 3.730684 4.829850 7.727591 22 C 7.270373 9.521121 4.875020 3.508334 8.343503 23 C 7.190196 9.401439 5.085707 2.591207 8.170251 24 C 6.363327 8.532820 4.248316 3.508910 7.344887 25 C 5.530690 7.726801 2.867744 4.831017 6.645541 26 C 4.018169 4.363534 4.421576 11.335376 4.647600 27 C 4.390440 4.473144 5.177654 11.501119 4.770113 28 C 5.474491 5.047089 6.526914 12.814302 5.615474 29 C 6.166159 5.501404 7.202037 13.905314 6.288095 30 C 5.907753 5.408295 6.683561 13.778330 6.195125 31 C 4.902531 4.858821 5.358721 12.559630 5.424312 32 H 2.100207 2.150286 6.356839 9.657818 1.081900 33 H 3.230216 2.148920 6.155734 12.279038 3.145710 34 H 3.253569 5.037701 1.905908 8.155896 4.394449 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.899002 8.925759 3.349423 7.712839 8.199074 37 H 6.919384 9.124815 4.072014 5.633692 8.124114 38 H 8.103710 10.335328 5.833614 3.490922 9.145608 39 H 6.619631 8.676640 4.888212 3.492335 7.480580 40 H 5.115252 7.205671 2.520771 5.645367 6.206704 41 H 4.181986 4.544843 4.920314 10.692511 4.576242 42 H 7.113422 6.226754 8.275374 14.906758 7.112721 43 H 6.704633 6.077825 7.445166 14.691802 6.963953 44 H 3.259580 3.955574 4.080079 10.965173 4.116275 45 H 2.520680 4.186070 2.760379 9.208941 3.749308 46 H 5.634805 6.959346 2.985570 9.629317 6.662748 47 H 6.634121 7.914809 3.468630 10.540047 7.738633 48 H 6.076920 6.932240 4.175814 11.318475 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787473 2.541645 1.563888 0.000000 15 C 5.883172 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965562 2.519001 1.503242 2.479219 17 C 7.206946 4.782686 4.811627 3.912249 4.669275 18 C 6.669365 4.379710 4.263886 3.667465 4.342963 19 C 10.374370 8.959074 8.918760 8.913599 9.256473 20 C 7.386070 5.359526 5.276002 4.929745 5.473949 21 C 8.379282 6.405314 6.522826 6.142210 6.763206 22 C 9.258740 7.483781 7.588412 7.339771 7.878757 23 C 9.256598 7.670916 7.620003 7.537296 7.927658 24 C 8.367714 6.824731 6.587857 6.593395 6.867912 25 C 7.390092 5.626444 5.332703 5.231835 5.558181 26 C 3.299730 2.514494 1.523586 2.534747 2.994848 27 C 3.723949 3.582616 2.532694 3.619726 3.661324 28 C 4.385316 4.722784 3.806957 4.766754 4.653926 29 C 4.687416 5.081933 4.350877 5.121835 5.093116 30 C 4.351682 4.392881 3.848360 4.420316 4.634225 31 C 3.660688 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211547 6.628214 7.627507 33 H 1.081163 2.855929 3.585436 4.860588 5.904309 34 H 4.396952 2.661718 1.921873 2.470148 3.062150 35 H 4.899237 2.735833 2.167490 1.093492 2.153886 36 H 8.125456 5.740516 5.870913 4.948539 5.668869 37 H 8.625039 6.561764 6.816814 6.309118 7.040340 38 H 10.098412 8.346785 8.551264 8.271039 8.857039 39 H 8.614857 7.279929 6.928081 7.069149 7.210632 40 H 6.837008 5.136376 4.614062 4.607231 4.787259 41 H 4.018402 3.823965 2.724617 3.859937 3.813272 42 H 5.519598 6.129934 5.434742 6.172663 6.057211 43 H 4.997026 5.073686 4.697672 5.095518 5.347399 44 H 2.719041 1.091203 2.188454 2.810200 4.221157 45 H 3.299641 1.091392 2.176351 2.732520 4.175740 46 H 6.068619 4.220158 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862968 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025732 2.501355 3.715886 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541132 4.942203 3.762444 2.451172 2.423810 25 C 4.158055 3.762391 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749223 10.281070 6.755795 27 C 4.868264 7.229989 6.544776 10.512210 7.359940 28 C 6.122605 8.522774 7.897450 11.846483 8.739527 29 C 6.573672 8.983920 8.545632 12.897839 9.538790 30 C 5.869169 8.214629 7.958926 12.719611 9.088171 31 C 4.527883 6.852951 6.606897 11.479985 7.760440 32 H 6.768060 7.946506 7.060655 8.903946 7.156893 33 H 5.721277 7.616410 7.214043 11.287631 8.079026 34 H 2.423392 4.170882 3.155665 7.093390 3.768641 35 H 2.118878 4.261855 4.330357 9.796785 5.699571 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825934 2.737574 2.728296 4.581542 2.162642 38 H 6.862950 5.066147 4.646256 2.673955 3.406734 39 H 6.183335 5.881610 4.632053 2.674488 3.407300 40 H 3.779788 4.033565 2.685848 4.591080 2.151785 41 H 4.885033 7.125816 6.264830 9.746595 6.893158 42 H 7.638028 10.050814 9.622204 13.915275 10.609182 43 H 6.515034 8.776670 8.662086 13.614935 9.866104 44 H 3.376792 5.133222 5.001446 9.872533 6.121814 45 H 2.554158 3.920925 3.532017 8.118891 4.475605 46 H 2.763857 4.791738 4.182529 8.565548 5.078169 47 H 2.689344 4.480402 4.393037 9.430210 5.579038 48 H 3.434342 5.703701 5.399236 10.233823 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029980 9.070173 9.021976 7.912648 6.702644 27 C 8.693304 9.599901 9.351898 8.128962 7.045066 28 C 10.076064 10.982807 10.710407 9.465644 8.406343 29 C 10.839052 11.845444 11.699284 10.509177 9.368525 30 C 10.323045 11.429460 11.446216 10.350778 9.121015 31 C 8.969691 10.100013 10.178271 9.135255 7.873623 32 H 7.939986 8.388769 8.111168 7.339590 6.831237 33 H 9.098652 10.063217 10.119446 9.214457 8.156658 34 H 5.101065 5.995394 5.840149 4.722256 3.528109 35 H 6.800789 8.069975 8.397427 7.540840 6.166309 36 H 2.928296 4.248915 5.272144 5.287052 4.290779 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244146 9.036089 8.656838 7.381834 6.399262 42 H 11.916342 12.911684 12.736608 11.525923 10.407269 43 H 11.054626 12.213241 12.312954 11.263367 10.000966 44 H 7.088618 8.245709 8.555090 7.776978 6.541133 45 H 5.419229 6.517921 6.812272 6.091303 4.901673 46 H 6.433259 7.420254 7.299562 6.144500 4.914655 47 H 6.774079 7.930428 8.086460 7.124100 5.812649 48 H 7.826002 8.928273 8.927698 7.816106 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617055 5.600413 6.418133 7.181268 7.194996 33 H 3.148053 3.671413 4.080014 4.070454 3.593781 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593929 10.024525 9.210551 37 H 8.335431 9.139993 10.509788 11.159159 10.518697 38 H 10.049585 10.624883 12.010001 12.843260 12.381168 39 H 8.134140 8.165347 9.447632 10.583627 10.567292 40 H 5.881409 6.107218 7.446031 8.457277 8.301786 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651465 4.732515 5.438064 5.221077 47 H 4.004030 4.723069 5.635209 5.956308 5.402183 48 H 2.662846 3.187458 3.923791 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094478 4.161885 0.000000 34 H 4.431164 5.025815 4.972431 0.000000 35 H 2.829447 7.117592 4.766481 3.474617 0.000000 36 H 7.850858 8.751713 8.539434 5.213480 5.205136 37 H 9.141919 8.403154 9.278327 5.631114 6.814868 38 H 11.035656 9.149003 10.906012 7.020028 8.938917 39 H 9.429274 7.385800 9.487547 5.010215 8.078594 40 H 7.113813 6.459274 7.565798 2.740125 5.624287 41 H 3.368892 5.262530 4.235297 3.170663 4.520358 42 H 3.389605 7.961203 4.837428 6.929718 6.060475 43 H 2.135752 7.984406 4.096581 6.552621 4.572644 44 H 2.806451 5.153991 2.676922 3.641783 2.557000 45 H 4.104404 4.599014 3.786423 2.555018 3.024798 46 H 4.246089 7.405778 6.245021 2.639540 3.062179 47 H 4.424394 8.587175 6.821994 3.871033 2.512281 48 H 3.062549 7.870443 5.725254 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707953 2.456671 0.000000 39 H 6.301625 4.959089 4.305484 0.000000 40 H 4.763441 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801695 10.082839 7.316283 5.416275 42 H 11.087529 12.242288 13.914804 11.558854 9.475863 43 H 9.723422 11.167087 13.133722 11.532097 9.223469 44 H 6.023889 7.103645 9.055045 8.290368 6.096579 45 H 4.826071 5.525829 7.338609 6.660666 4.587152 46 H 5.803144 6.868309 8.444944 6.372316 4.036969 47 H 5.371106 6.958250 8.858606 7.544076 5.157590 48 H 6.700433 8.105747 9.917385 8.081592 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490524 6.393231 6.056356 4.762131 4.403986 47 H 4.891516 6.870276 5.982083 4.903901 4.822649 48 H 3.550609 5.129083 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601412515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000038 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2956 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1410 581. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000124 0.000000582 0.000000190 2 9 0.000000355 0.000001037 0.000000631 3 9 -0.000000325 0.000000489 -0.000000039 4 8 -0.000000050 -0.000000038 -0.000000135 5 7 0.000000648 0.000000228 0.000000133 6 7 0.000000849 -0.000000686 0.000000621 7 7 0.000000554 -0.000000529 0.000000374 8 7 -0.000000041 -0.000000039 -0.000000055 9 7 -0.000000349 -0.000002105 -0.000001034 10 6 0.000000845 -0.000000719 0.000000370 11 6 0.000000940 0.000000064 0.000000423 12 6 0.000000342 0.000000040 0.000000362 13 6 0.000000016 0.000000329 0.000000174 14 6 -0.000000160 0.000000512 0.000000133 15 6 -0.000000546 0.000000833 -0.000000079 16 6 -0.000000438 0.000000571 -0.000000120 17 6 0.000000016 0.000000206 -0.000000049 18 6 -0.000000142 -0.000000247 0.000000150 19 6 -0.000000731 -0.000001498 -0.000001236 20 6 -0.000000223 -0.000000505 -0.000000499 21 6 -0.000000056 -0.000000730 -0.000000393 22 6 0.000000004 -0.000001212 -0.000000588 23 6 -0.000000227 -0.000001373 -0.000000755 24 6 -0.000000457 -0.000001121 -0.000000531 25 6 -0.000000411 -0.000000730 -0.000000450 26 6 0.000000051 0.000000553 0.000000242 27 6 -0.000000080 0.000000405 0.000000015 28 6 -0.000000198 0.000000644 0.000000135 29 6 0.000000005 0.000000960 0.000000362 30 6 0.000000146 0.000001118 0.000000531 31 6 0.000000022 0.000000989 0.000000479 32 1 0.000000897 -0.000001031 0.000000282 33 1 0.000000921 0.000000172 0.000000811 34 1 -0.000000171 -0.000000116 -0.000000104 35 1 -0.000000006 0.000000887 0.000000331 36 1 -0.000000051 0.000000117 0.000000035 37 1 0.000000006 -0.000000591 -0.000000164 38 1 -0.000000093 -0.000001265 -0.000000565 39 1 -0.000000619 -0.000001253 -0.000000926 40 1 -0.000000442 -0.000000586 -0.000000615 41 1 -0.000000266 0.000000158 -0.000000123 42 1 -0.000000054 0.000001141 0.000000412 43 1 0.000000248 0.000001396 0.000000720 44 1 0.000000585 0.000000456 0.000000584 45 1 0.000000456 -0.000000008 0.000000400 46 1 -0.000000665 0.000000531 -0.000000289 47 1 -0.000000665 0.000000986 -0.000000114 48 1 -0.000000564 0.000000979 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000063 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= 4.09D-11 DEPred=-1.16D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00175 0.00299 0.00324 0.00414 0.00670 Eigenvalues --- 0.00807 0.00958 0.01122 0.01393 0.01636 Eigenvalues --- 0.01807 0.01923 0.02047 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02189 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02499 0.02521 0.03250 0.04662 0.04685 Eigenvalues --- 0.04923 0.05131 0.05470 0.05555 0.05596 Eigenvalues --- 0.05791 0.05961 0.06755 0.06886 0.07347 Eigenvalues --- 0.07448 0.08559 0.08610 0.09822 0.12759 Eigenvalues --- 0.15093 0.15604 0.15782 0.15844 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16082 0.16172 0.16880 0.18331 Eigenvalues --- 0.19025 0.19415 0.20825 0.22013 0.22120 Eigenvalues --- 0.22399 0.22942 0.23287 0.23414 0.23994 Eigenvalues --- 0.24413 0.24667 0.24845 0.24936 0.25006 Eigenvalues --- 0.25139 0.25341 0.25816 0.26097 0.27356 Eigenvalues --- 0.27807 0.29554 0.29838 0.30659 0.31457 Eigenvalues --- 0.32894 0.33633 0.34453 0.34507 0.34543 Eigenvalues --- 0.34659 0.34692 0.34819 0.35337 0.35419 Eigenvalues --- 0.35423 0.35472 0.35494 0.35496 0.35669 Eigenvalues --- 0.35802 0.35965 0.36036 0.36635 0.36903 Eigenvalues --- 0.40302 0.40374 0.41092 0.42026 0.42453 Eigenvalues --- 0.43007 0.44555 0.45510 0.46042 0.46755 Eigenvalues --- 0.46850 0.46964 0.47584 0.47793 0.48100 Eigenvalues --- 0.48473 0.49093 0.49300 0.51074 0.51846 Eigenvalues --- 0.52557 0.53979 0.54399 0.56543 0.59615 Eigenvalues --- 0.63116 0.68202 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.34129132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75359168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 -0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 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-0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56080 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00001 -0.00001 2.57680 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54078 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60479 -0.00000 0.00000 -0.00001 -0.00001 -0.60481 D19 -2.64492 -0.00000 0.00000 -0.00002 -0.00002 -2.64494 D20 -0.00087 -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 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 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 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-3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.422711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976610 6.695391 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386992 9.360143 -0.036059 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111824 11.204081 5.090515 6 7 0 2.122456 10.931601 5.940776 7 7 0 2.691255 12.623078 4.552809 8 7 0 -0.489714 7.380874 6.490458 9 7 0 3.765519 4.212383 11.970405 10 6 0 3.042677 11.807306 5.578964 11 6 0 1.467960 12.209519 4.271972 12 6 0 -0.110351 10.433933 5.116187 13 6 0 -0.055256 9.193685 4.184245 14 6 0 -1.352895 8.342844 4.379039 15 6 0 -1.366126 7.118937 3.456156 16 6 0 -1.476020 7.894199 5.808478 17 6 0 -2.183963 7.277354 8.050516 18 6 0 -0.864689 7.031799 7.769189 19 6 0 2.980422 4.692453 11.260117 20 6 0 0.122879 6.437198 8.679387 21 6 0 -0.115394 6.360282 10.059255 22 6 0 0.815454 5.786640 10.908693 23 6 0 2.015178 5.282153 10.387290 24 6 0 2.268708 5.360209 9.011605 25 6 0 1.328075 5.933213 8.170888 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185376 9.289434 1.978297 28 6 0 1.299918 9.719915 0.665792 29 6 0 0.336112 10.505725 0.054413 30 6 0 -0.782376 10.869068 0.796877 31 6 0 -0.895019 10.438602 2.108455 32 1 0 4.000060 11.862259 6.079869 33 1 0 0.813327 12.606010 3.508322 34 1 0 0.898011 7.979860 5.329455 35 1 0 -2.211512 8.977302 4.142470 36 1 0 -2.733960 7.069998 8.957308 37 1 0 -1.029294 6.766940 10.479607 38 1 0 0.623723 5.734104 11.974937 39 1 0 3.197106 4.969599 8.608867 40 1 0 1.518942 5.987346 7.104960 41 1 0 1.958303 8.675424 2.423414 42 1 0 0.459679 10.823437 -0.974744 43 1 0 -1.569167 11.481949 0.371104 44 1 0 -0.941529 11.084426 4.839190 45 1 0 -0.251348 10.109634 6.148702 46 1 0 -0.485230 6.498886 3.638146 47 1 0 -2.260581 6.517142 3.635750 48 1 0 -1.365659 7.427278 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879132 5.595348 2.844235 0.000000 6 N 5.931138 5.179596 6.185630 3.081493 1.348542 7 N 7.626777 5.319683 5.638885 4.495584 2.190270 8 N 2.553703 5.260916 7.401915 2.757514 4.375119 9 N 9.342813 12.683439 13.136016 9.004240 10.161634 10 C 7.211564 5.837952 6.160114 4.060436 2.081023 11 C 6.590679 4.012586 5.246208 3.808520 1.344526 12 C 4.083920 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595039 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262362 17 C 1.713050 6.333829 9.519681 4.973117 5.919713 18 C 2.540641 6.346766 8.770206 4.068425 5.337587 19 C 8.183175 11.567615 12.236955 7.970274 9.162802 20 C 3.979681 7.629905 9.467249 4.744797 6.048238 21 C 4.695256 8.721896 10.824808 6.068996 7.046760 22 C 6.069253 9.946385 11.620122 6.954995 7.955356 23 C 6.759236 10.210646 11.198859 6.757186 7.996318 24 C 6.292593 9.301334 9.893112 5.599200 7.131911 25 C 4.977815 7.982391 8.956512 4.461224 6.108805 26 C 5.260865 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621682 2.346596 2.648073 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670792 29 C 7.835365 3.614983 2.350884 4.945796 5.143127 30 C 6.922455 2.342249 3.607705 4.795986 4.704844 31 C 5.602150 1.352677 4.066154 3.684582 3.675059 32 H 7.998877 6.913070 6.801996 4.784000 3.123128 33 H 6.772048 3.405002 5.057144 4.299329 2.134911 34 H 4.096910 4.775352 5.736809 0.977307 3.240125 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447725 7.244468 10.599507 6.036870 6.843448 37 H 4.419114 8.734595 11.356713 6.573222 7.301706 38 H 6.765921 10.809669 12.669699 7.977311 8.806483 39 H 7.118197 9.739932 9.729743 5.786014 7.456270 40 H 4.921997 7.361014 7.945024 3.610151 5.606965 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112083 43 H 7.364164 2.554668 4.507664 5.765397 5.434866 44 H 4.146849 2.310684 6.149817 3.359343 2.072134 45 H 3.494249 3.840524 6.765637 2.719265 2.043480 46 H 4.204418 4.648743 5.471401 2.622320 5.176758 47 H 3.462215 4.386515 6.569990 3.940022 5.954566 48 H 4.608831 3.468040 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430687 0.000000 9 N 9.176272 11.265636 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952681 0.000000 11 C 2.201441 1.321495 5.663035 11.335732 2.085602 12 C 2.431676 3.599826 3.369525 10.035454 3.470145 13 C 3.293658 4.409069 2.965409 10.001798 4.286425 14 C 4.606382 5.891159 2.475592 10.044287 5.723930 15 C 5.734104 6.925356 3.169179 10.357329 6.776774 16 C 4.710875 6.426911 1.304377 8.888129 5.981949 17 C 6.029077 8.036073 2.305424 7.756024 7.344849 18 C 5.241620 7.365612 1.377539 6.858436 6.547523 19 C 8.243692 10.390689 6.482214 1.162477 9.104972 20 C 5.630094 7.867040 2.461139 5.389752 6.853897 21 C 6.547275 8.798912 3.730689 4.829850 7.727645 22 C 7.270425 9.521176 4.875023 3.508333 8.343558 23 C 7.190220 9.401459 5.085707 2.591207 8.170274 24 C 6.363316 8.532800 4.248313 3.508909 7.344870 25 C 5.530671 7.726774 2.867739 4.831016 6.645516 26 C 4.018178 4.363531 4.421577 11.335381 4.647606 27 C 4.390452 4.473138 5.177655 11.501121 4.770120 28 C 5.474505 5.047085 6.526915 12.814303 5.615484 29 C 6.166171 5.501404 7.202038 13.905317 6.288106 30 C 5.907763 5.408298 6.683563 13.778335 6.195133 31 C 4.902539 4.858822 5.358723 12.559636 5.424318 32 H 2.100207 2.150286 6.356843 9.657847 1.081900 33 H 3.230217 2.148920 6.155737 12.279058 3.145710 34 H 3.253576 5.037696 1.905909 8.155900 4.394450 35 H 5.082959 6.123495 3.320575 10.941020 6.138318 36 H 6.899001 8.925764 3.349423 7.712843 8.199075 37 H 6.919459 9.124899 4.072024 5.633690 8.124195 38 H 8.103781 10.335407 5.833619 3.490922 9.145687 39 H 6.619596 8.676591 4.888205 3.492335 7.480534 40 H 5.115194 7.205604 2.520761 5.645366 6.206639 41 H 4.181999 4.544833 4.920314 10.692511 4.576248 42 H 7.113434 6.226754 8.275374 14.906760 7.112732 43 H 6.704641 6.077830 7.445167 14.691808 6.963962 44 H 3.259578 3.955576 4.080088 10.965195 4.116275 45 H 2.520676 4.186071 2.760389 9.208964 3.749306 46 H 5.634811 6.959339 2.985566 9.629304 6.662749 47 H 6.634124 7.914804 3.468625 10.540031 7.738634 48 H 6.076927 6.932235 4.175812 11.318465 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206954 4.782692 4.811629 3.912248 4.669272 18 C 6.669375 4.379721 4.263890 3.667466 4.342958 19 C 10.374391 8.959093 8.918767 8.913598 9.256463 20 C 7.386084 5.359541 5.276008 4.929746 5.473942 21 C 8.379333 6.405356 6.522847 6.142216 6.763195 22 C 9.258791 7.483821 7.588432 7.339775 7.878744 23 C 9.256617 7.670935 7.620010 7.537296 7.927649 24 C 8.367697 6.824725 6.587849 6.593390 6.867907 25 C 7.390069 5.626432 5.332692 5.231829 5.558179 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582617 2.532694 3.619725 3.661323 28 C 4.385304 4.722785 3.806957 4.766754 4.653924 29 C 4.687409 5.081933 4.350877 5.121834 5.093113 30 C 4.351679 4.392881 3.848360 4.420315 4.634222 31 C 3.660686 3.108404 2.562016 3.123684 3.613643 32 H 3.130593 4.456936 5.211551 6.628215 7.627511 33 H 1.081162 2.855930 3.585425 4.860582 5.904296 34 H 4.396945 2.661720 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740522 5.870914 4.948538 5.668866 37 H 8.625119 6.561826 6.816849 6.309130 7.040328 38 H 10.098485 8.346838 8.551292 8.271046 8.857025 39 H 8.614815 7.279906 6.928062 7.069140 7.210629 40 H 6.836948 5.136336 4.614032 4.607219 4.787263 41 H 4.018386 3.823965 2.724617 3.859937 3.813271 42 H 5.519591 6.129934 5.434742 6.172662 6.057208 43 H 4.997026 5.073686 4.697672 5.095517 5.347396 44 H 2.719045 1.091203 2.188455 2.810202 4.221157 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068609 4.220159 2.782993 2.168398 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267241 1.428730 2.798545 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749226 10.281074 6.755800 27 C 4.868264 7.229990 6.544777 10.512212 7.359942 28 C 6.122604 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983920 8.545634 12.897841 9.538792 30 C 5.869168 8.214630 7.958929 12.719616 9.088175 31 C 4.527882 6.852952 6.606901 11.479991 7.760444 32 H 6.768058 7.946505 7.060661 8.903974 7.156907 33 H 5.721276 7.616420 7.214053 11.287649 8.079040 34 H 2.423391 4.170881 3.155667 7.093394 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885033 7.125816 6.264831 9.746595 6.893159 42 H 7.638027 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776671 8.662089 13.614941 9.866109 44 H 3.376795 5.133230 5.001458 9.872554 6.121830 45 H 2.554159 3.920932 3.532030 8.118914 4.475623 46 H 2.763857 4.791734 4.182524 8.565535 5.078160 47 H 2.689343 4.480396 4.393029 9.430195 5.579027 48 H 3.434342 5.703698 5.399232 10.233814 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070191 9.021981 7.912638 6.702632 27 C 8.693320 9.599915 9.351900 8.128950 7.045052 28 C 10.076080 10.982822 10.710409 9.465631 8.406328 29 C 10.839069 11.845460 11.699287 10.509165 9.368512 30 C 10.323065 11.429478 11.446221 10.350768 9.121003 31 C 8.969712 10.100033 10.178277 9.135246 7.873612 32 H 7.940040 8.388826 8.111192 7.339571 6.831211 33 H 9.098702 10.063266 10.119464 9.214440 8.156636 34 H 5.101082 5.995409 5.840153 4.722246 3.528095 35 H 6.800798 8.069983 8.397429 7.540836 6.166304 36 H 2.928288 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036102 8.656839 7.381820 6.399247 42 H 11.916359 12.911699 12.736610 11.525910 10.407256 43 H 11.054646 12.213261 12.312960 11.263358 10.000955 44 H 7.088661 8.245750 8.555110 7.776974 6.541124 45 H 5.419276 6.517965 6.812294 6.091300 4.901663 46 H 6.433244 7.420238 7.299550 6.144495 4.914652 47 H 6.774057 7.930405 8.086446 7.124097 5.812650 48 H 7.825994 8.928263 8.927690 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600426 6.418149 7.181283 7.195007 33 H 3.148035 3.671386 4.079986 4.070432 3.593768 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210551 37 H 8.335464 9.140022 10.509817 11.159190 10.518731 38 H 10.049611 10.624906 12.010024 12.843285 12.381195 39 H 8.134118 8.165322 9.447606 10.583603 10.567271 40 H 5.881379 6.107186 7.446001 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025819 4.972420 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850859 8.751711 8.539446 5.213480 5.205135 37 H 9.141954 8.403236 9.278406 5.631141 6.814884 38 H 11.035685 9.149085 10.906082 7.020048 8.938928 39 H 9.429254 7.385751 9.487504 5.010195 8.078585 40 H 7.113786 6.459207 7.565740 2.740089 5.624275 41 H 3.368893 5.262543 4.235268 3.170663 4.520358 42 H 3.389605 7.961219 4.837407 6.929718 6.060475 43 H 2.135752 7.984417 4.096575 6.552620 4.572643 44 H 2.806451 5.153990 2.676929 3.641785 2.557000 45 H 4.104403 4.599011 3.786428 2.555020 3.024795 46 H 4.246086 7.405783 6.245004 2.639539 3.062179 47 H 4.424392 8.587178 6.821984 3.871031 2.512282 48 H 3.062546 7.870450 5.725239 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801721 10.082860 7.316256 5.416242 42 H 11.087529 12.242319 13.914828 11.558829 9.475834 43 H 9.723423 11.167122 13.133751 11.532077 9.223443 44 H 6.023897 7.103710 9.055100 8.290348 6.096545 45 H 4.826077 5.525898 7.338667 6.660646 4.587115 46 H 5.803141 6.868293 8.444924 6.372314 4.036976 47 H 5.371100 6.958221 8.858577 7.544079 5.157606 48 H 6.700430 8.105740 9.917374 8.081588 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762131 4.403987 47 H 4.891515 6.870273 5.982080 4.903901 4.822649 48 H 3.550610 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598528359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000047 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000163 0.000000599 0.000000270 2 9 0.000000309 0.000001069 0.000000625 3 9 -0.000000309 0.000000494 -0.000000061 4 8 -0.000000132 0.000000029 -0.000000173 5 7 0.000000634 -0.000000403 0.000000624 6 7 0.000000444 -0.000000340 0.000000010 7 7 0.000001242 -0.000000238 0.000000503 8 7 -0.000000295 0.000000035 -0.000000140 9 7 -0.000000437 -0.000002038 -0.000001103 10 6 0.000000768 -0.000000823 0.000000356 11 6 0.000000671 -0.000000235 0.000000795 12 6 0.000000605 0.000000217 0.000000362 13 6 0.000000083 0.000000472 0.000000136 14 6 -0.000000130 0.000000630 0.000000105 15 6 -0.000000540 0.000000757 -0.000000077 16 6 0.000000091 0.000000203 0.000000237 17 6 -0.000000091 0.000000145 0.000000013 18 6 -0.000000142 -0.000000028 -0.000000417 19 6 -0.000000486 -0.000001668 -0.000001043 20 6 -0.000000228 -0.000000514 -0.000000303 21 6 -0.000000099 -0.000000746 -0.000000278 22 6 -0.000000025 -0.000001131 -0.000000584 23 6 -0.000000343 -0.000001317 -0.000000641 24 6 -0.000000487 -0.000001158 -0.000000718 25 6 -0.000000292 -0.000000790 -0.000000622 26 6 0.000000010 0.000000541 0.000000232 27 6 -0.000000162 0.000000419 0.000000080 28 6 -0.000000172 0.000000626 0.000000137 29 6 -0.000000033 0.000001003 0.000000350 30 6 0.000000136 0.000001121 0.000000547 31 6 0.000000173 0.000000913 0.000000447 32 1 0.000000916 -0.000001000 0.000000231 33 1 0.000000760 0.000000312 0.000000608 34 1 -0.000000158 -0.000000174 -0.000000060 35 1 -0.000000026 0.000000885 0.000000325 36 1 -0.000000010 0.000000137 0.000000043 37 1 0.000000057 -0.000000533 -0.000000205 38 1 -0.000000058 -0.000001222 -0.000000563 39 1 -0.000000610 -0.000001297 -0.000000925 40 1 -0.000000513 -0.000000610 -0.000000568 41 1 -0.000000254 0.000000146 -0.000000128 42 1 -0.000000041 0.000001139 0.000000406 43 1 0.000000247 0.000001401 0.000000722 44 1 0.000000569 0.000000420 0.000000580 45 1 0.000000466 0.000000053 0.000000309 46 1 -0.000000689 0.000000549 -0.000000290 47 1 -0.000000693 0.000000960 -0.000000121 48 1 -0.000000569 0.000000988 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000292 RMS 0.000000059 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= -9.09D-12 DEPred=-1.42D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00291 0.00324 0.00409 0.00657 Eigenvalues --- 0.00811 0.00962 0.01134 0.01391 0.01637 Eigenvalues --- 0.01807 0.01924 0.02051 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02239 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02424 Eigenvalues --- 0.02498 0.02527 0.03253 0.04657 0.04685 Eigenvalues --- 0.04961 0.05135 0.05470 0.05553 0.05596 Eigenvalues --- 0.05830 0.05980 0.06754 0.06880 0.07350 Eigenvalues --- 0.07444 0.08581 0.08615 0.09838 0.12755 Eigenvalues --- 0.15047 0.15603 0.15788 0.15861 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16082 0.16172 0.16871 0.18405 Eigenvalues --- 0.19027 0.19400 0.20797 0.22022 0.22190 Eigenvalues --- 0.22452 0.22943 0.23268 0.23409 0.23990 Eigenvalues --- 0.24443 0.24665 0.24842 0.24930 0.25006 Eigenvalues --- 0.25139 0.25352 0.25814 0.26109 0.27347 Eigenvalues --- 0.27789 0.29548 0.29830 0.30655 0.31447 Eigenvalues --- 0.32850 0.33639 0.34454 0.34507 0.34541 Eigenvalues --- 0.34647 0.34690 0.34819 0.35337 0.35419 Eigenvalues --- 0.35423 0.35471 0.35494 0.35495 0.35667 Eigenvalues --- 0.35796 0.35966 0.36032 0.36627 0.36903 Eigenvalues --- 0.40312 0.40373 0.41059 0.42011 0.42460 Eigenvalues --- 0.43005 0.44567 0.45514 0.46037 0.46755 Eigenvalues --- 0.46849 0.46963 0.47586 0.47797 0.48099 Eigenvalues --- 0.48460 0.49071 0.49409 0.51116 0.51844 Eigenvalues --- 0.52512 0.53978 0.54368 0.56533 0.59601 Eigenvalues --- 0.63172 0.68222 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.98253859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79686710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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0.00081 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 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.406872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976592 6.695379 2 9 0 -1.994763 10.815130 2.800211 3 9 0 2.387002 9.360164 -0.036053 4 8 0 1.081038 8.426390 4.479607 5 7 0 1.111816 11.204072 5.090525 6 7 0 2.122454 10.931583 5.940775 7 7 0 2.691236 12.623089 4.552836 8 7 0 -0.489715 7.380861 6.490447 9 7 0 3.765522 4.212404 11.970410 10 6 0 3.042669 11.807299 5.578974 11 6 0 1.467942 12.209528 4.271999 12 6 0 -0.110356 10.433920 5.116192 13 6 0 -0.055256 9.193677 4.184243 14 6 0 -1.352895 8.342833 4.379030 15 6 0 -1.366122 7.118929 3.456142 16 6 0 -1.476022 7.894182 5.808467 17 6 0 -2.183964 7.277342 8.050507 18 6 0 -0.864689 7.031791 7.769180 19 6 0 2.980425 4.692469 11.260120 20 6 0 0.122881 6.437196 8.679381 21 6 0 -0.115364 6.360348 10.059258 22 6 0 0.815485 5.786712 10.908699 23 6 0 2.015180 5.282163 10.387290 24 6 0 2.268682 5.360153 9.011595 25 6 0 1.328049 5.933153 8.170875 26 6 0 0.068980 9.646648 2.734864 27 6 0 1.185380 9.289441 1.978299 28 6 0 1.299925 9.719931 0.665797 29 6 0 0.336119 10.505742 0.054420 30 6 0 -0.782371 10.869079 0.796882 31 6 0 -0.895016 10.438605 2.108458 32 1 0 4.000054 11.862249 6.079874 33 1 0 0.813302 12.606030 3.508360 34 1 0 0.898011 7.979848 5.329449 35 1 0 -2.211513 8.977290 4.142461 36 1 0 -2.733959 7.069983 8.957299 37 1 0 -1.029239 6.767059 10.479612 38 1 0 0.623778 5.734230 11.974950 39 1 0 3.197058 4.969495 8.608854 40 1 0 1.518893 5.987235 7.104941 41 1 0 1.958307 8.675430 2.423414 42 1 0 0.459689 10.823461 -0.974735 43 1 0 -1.569162 11.481961 0.371112 44 1 0 -0.941535 11.084412 4.839197 45 1 0 -0.251354 10.109615 6.148704 46 1 0 -0.485226 6.498878 3.638132 47 1 0 -2.260577 6.517133 3.635731 48 1 0 -1.365651 7.427275 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441365 3.879130 5.595347 2.844238 0.000000 6 N 5.931138 5.179592 6.185614 3.081486 1.348542 7 N 7.626772 5.319679 5.638895 4.495596 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375114 9 N 9.342811 12.683431 13.136016 9.004236 10.161613 10 C 7.211562 5.837948 6.160105 4.060437 2.081023 11 C 6.590672 4.012583 5.246223 3.808533 1.344526 12 C 4.083916 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002818 5.874926 2.437443 3.842879 15 C 3.712549 3.806223 5.595043 2.957283 5.049731 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519681 4.973115 5.919702 18 C 2.540641 6.346761 8.770205 4.068422 5.337574 19 C 8.183173 11.567606 12.236954 7.970269 9.162782 20 C 3.979680 7.629899 9.467248 4.744793 6.048221 21 C 4.695257 8.721868 10.824788 6.068971 7.046697 22 C 6.069254 9.946359 11.620105 6.954973 7.955297 23 C 6.759235 10.210638 11.198859 6.757182 7.996298 24 C 6.292590 9.301345 9.893131 5.599217 7.131937 25 C 4.977813 7.982406 8.956532 4.461245 6.108838 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602149 1.352678 4.066154 3.684582 3.675057 32 H 7.998878 6.913066 6.801980 4.783998 3.123128 33 H 6.772038 3.405000 5.057177 4.299348 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286104 6.225184 3.355301 4.111192 36 H 2.447727 7.244465 10.599508 6.036868 6.843436 37 H 4.419115 8.734547 11.356677 6.573181 7.301607 38 H 6.765923 10.809631 12.669670 7.977279 8.806398 39 H 7.118194 9.739958 9.729778 5.786048 7.456327 40 H 4.921991 7.361049 7.945065 3.610204 5.607046 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364164 2.554667 4.507664 5.765397 5.434863 44 H 4.146842 2.310684 6.149817 3.359343 2.072134 45 H 3.494245 3.840525 6.765636 2.719265 2.043480 46 H 4.204420 4.648746 5.471406 2.622320 5.176760 47 H 3.462219 4.386517 6.569994 3.940022 5.954566 48 H 4.608834 3.468044 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430687 0.000000 9 N 9.176248 11.265616 7.627329 0.000000 10 C 1.320823 1.357194 5.736015 9.952658 0.000000 11 C 2.201441 1.321496 5.663034 11.335713 2.085602 12 C 2.431676 3.599826 3.369519 10.035437 3.470145 13 C 3.293652 4.409075 2.965407 10.001791 4.286424 14 C 4.606379 5.891163 2.475592 10.044287 5.723930 15 C 5.734099 6.925364 3.169181 10.357337 6.776774 16 C 4.710875 6.426913 1.304377 8.888128 5.981950 17 C 6.029070 8.036062 2.305425 7.756022 7.344840 18 C 5.241610 7.365602 1.377539 6.858435 6.547514 19 C 8.243669 10.390670 6.482214 1.162477 9.104949 20 C 5.630077 7.867025 2.461139 5.389750 6.853882 21 C 6.547207 8.798841 3.730683 4.829850 7.727574 22 C 7.270360 9.521107 4.875018 3.508333 8.343488 23 C 7.190198 9.401441 5.085707 2.591207 8.170254 24 C 6.363345 8.532838 4.248317 3.508909 7.344906 25 C 5.530708 7.726819 2.867745 4.831016 6.645560 26 C 4.018168 4.363536 4.421576 11.335375 4.647601 27 C 4.390439 4.473147 5.177654 11.501118 4.770114 28 C 5.474490 5.047092 6.526914 12.814300 5.615476 29 C 6.166158 5.501407 7.202037 13.905313 6.288096 30 C 5.907753 5.408297 6.683562 13.778330 6.195125 31 C 4.902531 4.858822 5.358722 12.559629 5.424312 32 H 2.100207 2.150286 6.356841 9.657823 1.081900 33 H 3.230216 2.148920 6.155736 12.279041 3.145710 34 H 3.253570 5.037704 1.905908 8.155895 4.394451 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898994 8.925750 3.349423 7.712837 8.199065 37 H 6.919355 9.124785 4.072011 5.633691 8.124083 38 H 8.103689 10.335305 5.833612 3.490921 9.145584 39 H 6.619661 8.676672 4.888213 3.492334 7.480613 40 H 5.115285 7.205704 2.520774 5.645366 6.206739 41 H 4.181985 4.544846 4.920313 10.692510 4.576243 42 H 7.113421 6.226756 8.275374 14.906756 7.112722 43 H 6.704632 6.077827 7.445166 14.691802 6.963954 44 H 3.259581 3.955573 4.080081 10.965176 4.116275 45 H 2.520681 4.186070 2.760381 9.208944 3.749308 46 H 5.634805 6.959350 2.985568 9.629314 6.662750 47 H 6.634121 7.914810 3.468629 10.540044 7.738635 48 H 6.076920 6.932242 4.175813 11.318472 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787474 2.541644 1.563888 0.000000 15 C 5.883174 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965562 2.519001 1.503242 2.479219 17 C 7.206940 4.782681 4.811625 3.912249 4.669277 18 C 6.669363 4.379709 4.263885 3.667465 4.342963 19 C 10.374372 8.959076 8.918760 8.913597 9.256471 20 C 7.386069 5.359526 5.276001 4.929745 5.473949 21 C 8.379267 6.405303 6.522819 6.142208 6.763208 22 C 9.258728 7.483773 7.588407 7.339769 7.878757 23 C 9.256599 7.670918 7.620003 7.537295 7.927656 24 C 8.367729 6.824742 6.587863 6.593396 6.867908 25 C 7.390107 5.626456 5.332710 5.231837 5.558177 26 C 3.299732 2.514494 1.523586 2.534747 2.994849 27 C 3.723951 3.582616 2.532694 3.619726 3.661326 28 C 4.385318 4.722784 3.806957 4.766755 4.653928 29 C 4.687418 5.081932 4.350877 5.121835 5.093117 30 C 4.351683 4.392881 3.848360 4.420316 4.634226 31 C 3.660690 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211548 6.628215 7.627509 33 H 1.081163 2.855929 3.585437 4.860589 5.904311 34 H 4.396954 2.661719 1.921873 2.470148 3.062149 35 H 4.899237 2.735833 2.167490 1.093492 2.153886 36 H 8.125449 5.740511 5.870911 4.948539 5.668872 37 H 8.625012 6.561745 6.816802 6.309114 7.040344 38 H 10.098393 8.346771 8.551256 8.271037 8.857041 39 H 8.614884 7.279946 6.928091 7.069151 7.210626 40 H 6.837037 5.136397 4.614076 4.607233 4.787252 41 H 4.018404 3.823965 2.724617 3.859937 3.813273 42 H 5.519599 6.129933 5.434742 6.172664 6.057212 43 H 4.997027 5.073686 4.697672 5.095518 5.347400 44 H 2.719040 1.091203 2.188454 2.810200 4.221157 45 H 3.299641 1.091392 2.176351 2.732519 4.175740 46 H 6.068622 4.220159 2.782994 2.168398 1.092502 47 H 6.834475 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735076 6.607124 5.695962 0.000000 20 C 3.594641 2.534336 1.468776 4.227274 0.000000 21 C 4.719456 3.025733 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942202 3.762444 2.451172 2.423809 25 C 4.158056 3.762389 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749222 10.281069 6.755795 27 C 4.868264 7.229988 6.544775 10.512209 7.359939 28 C 6.122605 8.522773 7.897449 11.846482 8.739526 29 C 6.573672 8.983919 8.545631 12.897837 9.538789 30 C 5.869169 8.214628 7.958926 12.719610 9.088171 31 C 4.527883 6.852949 6.606896 11.479984 7.760439 32 H 6.768059 7.946499 7.060652 8.903950 7.156892 33 H 5.721277 7.616404 7.214041 11.287633 8.079025 34 H 2.423392 4.170880 3.155664 7.093389 3.768640 35 H 2.118878 4.261854 4.330357 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603767 2.939250 37 H 4.825932 2.737577 2.728296 4.581541 2.162642 38 H 6.862949 5.066149 4.646256 2.673954 3.406733 39 H 6.183336 5.881608 4.632052 2.674488 3.407299 40 H 3.779790 4.033562 2.685847 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746593 6.893157 42 H 7.638029 10.050814 9.622203 13.915274 10.609181 43 H 6.515034 8.776669 8.662085 13.614934 9.866104 44 H 3.376792 5.133218 5.001444 9.872535 6.121814 45 H 2.554157 3.920919 3.532014 8.118894 4.475605 46 H 2.763857 4.791740 4.182529 8.565544 5.078168 47 H 2.689344 4.480406 4.393038 9.430207 5.579038 48 H 3.434342 5.703703 5.399236 10.233820 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029974 9.070168 9.021975 7.912653 6.702650 27 C 8.693297 9.599895 9.351897 8.128967 7.045071 28 C 10.076058 10.982802 10.710406 9.465649 8.406348 29 C 10.839046 11.845439 11.699284 10.509181 9.368530 30 C 10.323040 11.429455 11.446215 10.350783 9.121020 31 C 8.969685 10.100008 10.178271 9.135260 7.873628 32 H 7.939967 8.388753 8.111170 7.339611 6.831257 33 H 9.098639 10.063206 10.119447 9.214471 8.156672 34 H 5.101059 5.995389 5.840148 4.722261 3.528116 35 H 6.800787 8.069974 8.397427 7.540842 6.166311 36 H 2.928299 4.248917 5.272143 5.287049 4.290776 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244140 9.036084 8.656837 7.381838 6.399268 42 H 11.916336 12.911678 12.736607 11.525927 10.407274 43 H 11.054620 12.213237 12.312954 11.263372 10.000971 44 H 7.088609 8.245702 8.555092 7.776988 6.541144 45 H 5.419218 6.517913 6.812274 6.091315 4.901686 46 H 6.433261 7.420255 7.299559 6.144494 4.914649 47 H 6.774084 7.930431 8.086458 7.124093 5.812642 48 H 7.826003 8.928273 8.927696 7.816103 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418135 7.181269 7.194997 33 H 3.148055 3.671415 4.080016 4.070456 3.593783 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294817 8.306242 9.593928 10.024524 9.210550 37 H 8.335420 9.139982 10.509778 11.159149 10.518687 38 H 10.049576 10.624874 12.009992 12.843251 12.381160 39 H 8.134149 8.165356 9.447640 10.583636 10.567301 40 H 5.881421 6.107229 7.446042 8.457287 8.301796 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321369 3.651467 4.732517 5.438066 5.221078 47 H 4.004030 4.723070 5.635210 5.956310 5.402184 48 H 2.662847 3.187460 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094480 4.161885 0.000000 34 H 4.431163 5.025818 4.972434 0.000000 35 H 2.829448 7.117592 4.766481 3.474617 0.000000 36 H 7.850857 8.751704 8.539427 5.213479 5.205135 37 H 9.141908 8.403121 9.278303 5.631104 6.814864 38 H 11.035648 9.148976 10.905993 7.020020 8.938914 39 H 9.429283 7.385837 9.487571 5.010224 8.078597 40 H 7.113824 6.459311 7.565824 2.740141 5.624290 41 H 3.368892 5.262532 4.235299 3.170663 4.520359 42 H 3.389605 7.961204 4.837430 6.929718 6.060476 43 H 2.135752 7.984407 4.096583 6.552621 4.572644 44 H 2.806451 5.153991 2.676920 3.641784 2.556999 45 H 4.104403 4.599014 3.786423 2.555020 3.024797 46 H 4.246090 7.405781 6.245023 2.639539 3.062179 47 H 4.424394 8.587176 6.821995 3.871032 2.512281 48 H 3.062550 7.870445 5.725257 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305487 0.000000 38 H 4.707956 2.456672 0.000000 39 H 6.301621 4.959089 4.305484 0.000000 40 H 4.763437 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801685 10.082830 7.316292 5.416288 42 H 11.087529 12.242278 13.914795 11.558862 9.475872 43 H 9.723421 11.167077 13.133714 11.532106 9.223478 44 H 6.023885 7.103627 9.055033 8.290385 6.096598 45 H 4.826064 5.525808 7.338595 6.660684 4.587175 46 H 5.803146 6.868313 8.444946 6.372308 4.036959 47 H 5.371111 6.958259 8.858612 7.544065 5.157577 48 H 6.700436 8.105750 9.917386 8.081587 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194341 6.082806 1.772396 0.000000 46 H 3.490526 6.393233 6.056357 4.762131 4.403986 47 H 4.891517 6.870277 5.982083 4.903900 4.822649 48 H 3.550611 5.129084 4.542026 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601691433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000056 0.000005 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000214 0.000000528 0.000000249 2 9 0.000000375 0.000001028 0.000000615 3 9 -0.000000288 0.000000474 -0.000000069 4 8 -0.000000044 -0.000000051 -0.000000162 5 7 0.000000551 0.000000170 0.000000175 6 7 0.000000878 -0.000000627 0.000000662 7 7 0.000000671 -0.000000577 0.000000461 8 7 -0.000000046 0.000000012 -0.000000234 9 7 -0.000000453 -0.000002045 -0.000001128 10 6 0.000000842 -0.000000697 0.000000282 11 6 0.000000893 0.000000060 0.000000422 12 6 0.000000396 0.000000034 0.000000324 13 6 0.000000060 0.000000376 0.000000161 14 6 -0.000000215 0.000000378 0.000000145 15 6 -0.000000543 0.000000885 -0.000000072 16 6 -0.000000449 0.000000688 -0.000000105 17 6 -0.000000110 0.000000266 -0.000000055 18 6 -0.000000162 -0.000000274 0.000000246 19 6 -0.000000410 -0.000001682 -0.000000951 20 6 -0.000000169 -0.000000547 -0.000000462 21 6 -0.000000130 -0.000000681 -0.000000432 22 6 -0.000000166 -0.000001144 -0.000000548 23 6 -0.000000244 -0.000001377 -0.000000729 24 6 -0.000000440 -0.000001081 -0.000000729 25 6 -0.000000464 -0.000000687 -0.000000542 26 6 0.000000057 0.000000546 0.000000203 27 6 -0.000000105 0.000000407 0.000000035 28 6 -0.000000263 0.000000674 0.000000158 29 6 0.000000040 0.000000950 0.000000343 30 6 0.000000136 0.000001119 0.000000567 31 6 0.000000025 0.000000976 0.000000485 32 1 0.000000858 -0.000001043 0.000000264 33 1 0.000000896 0.000000199 0.000000786 34 1 -0.000000173 -0.000000134 -0.000000063 35 1 0.000000016 0.000000883 0.000000337 36 1 -0.000000044 0.000000097 0.000000022 37 1 0.000000027 -0.000000617 -0.000000173 38 1 -0.000000099 -0.000001280 -0.000000518 39 1 -0.000000568 -0.000001270 -0.000000933 40 1 -0.000000437 -0.000000585 -0.000000587 41 1 -0.000000277 0.000000158 -0.000000118 42 1 -0.000000056 0.000001140 0.000000410 43 1 0.000000239 0.000001404 0.000000709 44 1 0.000000593 0.000000444 0.000000618 45 1 0.000000464 0.000000028 0.000000397 46 1 -0.000000663 0.000000535 -0.000000294 47 1 -0.000000654 0.000000981 -0.000000128 48 1 -0.000000562 0.000000962 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 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 0.000000338 RMS 0.000000061 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= -1.41D-11 DEPred=-2.41D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00174 0.00299 0.00324 0.00415 0.00667 Eigenvalues --- 0.00807 0.00958 0.01123 0.01398 0.01636 Eigenvalues --- 0.01807 0.01924 0.02048 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02499 0.02525 0.03250 0.04660 0.04686 Eigenvalues --- 0.04926 0.05130 0.05472 0.05555 0.05596 Eigenvalues --- 0.05791 0.05966 0.06755 0.06886 0.07345 Eigenvalues --- 0.07448 0.08555 0.08610 0.09827 0.12763 Eigenvalues --- 0.15109 0.15603 0.15776 0.15847 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16081 0.16172 0.16891 0.18343 Eigenvalues --- 0.19017 0.19407 0.20813 0.22016 0.22118 Eigenvalues --- 0.22415 0.22943 0.23286 0.23413 0.23998 Eigenvalues --- 0.24411 0.24668 0.24846 0.24935 0.25006 Eigenvalues --- 0.25139 0.25343 0.25817 0.26098 0.27358 Eigenvalues --- 0.27810 0.29555 0.29839 0.30654 0.31461 Eigenvalues --- 0.32893 0.33646 0.34451 0.34507 0.34542 Eigenvalues --- 0.34648 0.34692 0.34819 0.35337 0.35419 Eigenvalues --- 0.35423 0.35471 0.35493 0.35496 0.35669 Eigenvalues --- 0.35805 0.35966 0.36039 0.36641 0.36907 Eigenvalues --- 0.40312 0.40369 0.41029 0.42012 0.42456 Eigenvalues --- 0.43011 0.44563 0.45511 0.46050 0.46761 Eigenvalues --- 0.46849 0.46965 0.47593 0.47790 0.48099 Eigenvalues --- 0.48468 0.49093 0.49324 0.51068 0.51824 Eigenvalues --- 0.52567 0.53972 0.54388 0.56548 0.59619 Eigenvalues --- 0.63108 0.68200 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.25952252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74230850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.463540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976612 6.695391 2 9 0 -1.994763 10.815132 2.800209 3 9 0 2.386992 9.360143 -0.036058 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111824 11.204081 5.090516 6 7 0 2.122455 10.931601 5.940778 7 7 0 2.691255 12.623077 4.552809 8 7 0 -0.489714 7.380874 6.490457 9 7 0 3.765520 4.212384 11.970404 10 6 0 3.042677 11.807305 5.578966 11 6 0 1.467961 12.209518 4.271972 12 6 0 -0.110352 10.433933 5.116187 13 6 0 -0.055256 9.193685 4.184245 14 6 0 -1.352895 8.342844 4.379038 15 6 0 -1.366126 7.118936 3.456156 16 6 0 -1.476020 7.894199 5.808477 17 6 0 -2.183963 7.277355 8.050516 18 6 0 -0.864689 7.031800 7.769189 19 6 0 2.980422 4.692454 11.260117 20 6 0 0.122879 6.437198 8.679387 21 6 0 -0.115394 6.360282 10.059255 22 6 0 0.815454 5.786641 10.908693 23 6 0 2.015178 5.282153 10.387290 24 6 0 2.268707 5.360208 9.011604 25 6 0 1.328075 5.933213 8.170887 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185376 9.289434 1.978297 28 6 0 1.299918 9.719916 0.665793 29 6 0 0.336112 10.505725 0.054413 30 6 0 -0.782376 10.869068 0.796877 31 6 0 -0.895019 10.438602 2.108455 32 1 0 4.000059 11.862258 6.079872 33 1 0 0.813329 12.606009 3.508321 34 1 0 0.898010 7.979860 5.329455 35 1 0 -2.211512 8.977301 4.142469 36 1 0 -2.733960 7.070000 8.957308 37 1 0 -1.029293 6.766941 10.479607 38 1 0 0.623725 5.734106 11.974937 39 1 0 3.197106 4.969598 8.608866 40 1 0 1.518942 5.987345 7.104959 41 1 0 1.958303 8.675425 2.423414 42 1 0 0.459679 10.823438 -0.974744 43 1 0 -1.569167 11.481949 0.371104 44 1 0 -0.941530 11.084426 4.839190 45 1 0 -0.251349 10.109634 6.148702 46 1 0 -0.485229 6.498885 3.638146 47 1 0 -2.260580 6.517141 3.635750 48 1 0 -1.365658 7.427277 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441368 3.879132 5.595349 2.844235 0.000000 6 N 5.931136 5.179596 6.185631 3.081493 1.348542 7 N 7.626776 5.319684 5.638885 4.495583 2.190270 8 N 2.553703 5.260916 7.401915 2.757514 4.375119 9 N 9.342813 12.683439 13.136015 9.004240 10.161633 10 C 7.211562 5.837953 6.160115 4.060436 2.081023 11 C 6.590678 4.012587 5.246207 3.808519 1.344526 12 C 4.083919 3.009995 5.825409 2.419676 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806221 5.595039 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770206 4.068425 5.337586 19 C 8.183175 11.567614 12.236954 7.970273 9.162801 20 C 3.979680 7.629905 9.467249 4.744797 6.048238 21 C 4.695256 8.721896 10.824807 6.068996 7.046759 22 C 6.069253 9.946384 11.620122 6.954994 7.955355 23 C 6.759237 10.210646 11.198859 6.757186 7.996317 24 C 6.292593 9.301334 9.893112 5.599200 7.131911 25 C 4.977816 7.982392 8.956512 4.461224 6.108805 26 C 5.260865 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621681 2.346596 2.648073 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670792 29 C 7.835365 3.614983 2.350884 4.945796 5.143127 30 C 6.922455 2.342249 3.607705 4.795986 4.704845 31 C 5.602149 1.352677 4.066154 3.684582 3.675059 32 H 7.998875 6.913071 6.801997 4.784000 3.123128 33 H 6.772047 3.405003 5.057142 4.299328 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240124 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447725 7.244467 10.599507 6.036870 6.843447 37 H 4.419114 8.734595 11.356713 6.573222 7.301704 38 H 6.765921 10.809669 12.669698 7.977310 8.806481 39 H 7.118197 9.739932 9.729743 5.786014 7.456270 40 H 4.921997 7.361014 7.945025 3.610152 5.606966 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112083 43 H 7.364164 2.554668 4.507664 5.765397 5.434866 44 H 4.146848 2.310685 6.149818 3.359343 2.072134 45 H 3.494248 3.840524 6.765637 2.719265 2.043480 46 H 4.204419 4.648744 5.471401 2.622320 5.176757 47 H 3.462216 4.386515 6.569990 3.940022 5.954566 48 H 4.608832 3.468041 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430687 0.000000 9 N 9.176270 11.265634 7.627330 0.000000 10 C 1.320823 1.357194 5.736017 9.952679 0.000000 11 C 2.201441 1.321495 5.663035 11.335730 2.085602 12 C 2.431676 3.599826 3.369526 10.035454 3.470145 13 C 3.293658 4.409069 2.965409 10.001798 4.286425 14 C 4.606382 5.891158 2.475592 10.044287 5.723930 15 C 5.734104 6.925356 3.169178 10.357328 6.776773 16 C 4.710874 6.426910 1.304377 8.888129 5.981948 17 C 6.029075 8.036071 2.305424 7.756024 7.344846 18 C 5.241619 7.365611 1.377540 6.858436 6.547522 19 C 8.243691 10.390687 6.482214 1.162477 9.104969 20 C 5.630093 7.867039 2.461140 5.389752 6.853895 21 C 6.547272 8.798910 3.730689 4.829850 7.727642 22 C 7.270423 9.521173 4.875023 3.508333 8.343555 23 C 7.190219 9.401458 5.085707 2.591207 8.170272 24 C 6.363315 8.532799 4.248313 3.508909 7.344868 25 C 5.530670 7.726773 2.867739 4.831016 6.645515 26 C 4.018179 4.363531 4.421577 11.335380 4.647606 27 C 4.390453 4.473138 5.177655 11.501121 4.770121 28 C 5.474506 5.047085 6.526915 12.814302 5.615485 29 C 6.166172 5.501404 7.202038 13.905316 6.288107 30 C 5.907763 5.408298 6.683563 13.778335 6.195134 31 C 4.902539 4.858823 5.358723 12.559636 5.424319 32 H 2.100207 2.150286 6.356842 9.657844 1.081900 33 H 3.230217 2.148920 6.155737 12.279056 3.145710 34 H 3.253576 5.037695 1.905909 8.155899 4.394449 35 H 5.082959 6.123495 3.320575 10.941020 6.138318 36 H 6.898999 8.925763 3.349424 7.712843 8.199073 37 H 6.919456 9.124896 4.072024 5.633690 8.124191 38 H 8.103778 10.335404 5.833619 3.490922 9.145683 39 H 6.619596 8.676590 4.888205 3.492335 7.480534 40 H 5.115195 7.205604 2.520761 5.645365 6.206639 41 H 4.182000 4.544833 4.920314 10.692511 4.576248 42 H 7.113435 6.226755 8.275374 14.906759 7.112733 43 H 6.704641 6.077831 7.445167 14.691808 6.963963 44 H 3.259578 3.955577 4.080088 10.965194 4.116275 45 H 2.520676 4.186070 2.760389 9.208964 3.749305 46 H 5.634811 6.959338 2.985566 9.629303 6.662748 47 H 6.634124 7.914804 3.468624 10.540030 7.738634 48 H 6.076927 6.932235 4.175811 11.318464 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206953 4.782691 4.811629 3.912248 4.669272 18 C 6.669374 4.379721 4.263890 3.667465 4.342958 19 C 10.374389 8.959093 8.918766 8.913598 9.256462 20 C 7.386083 5.359541 5.276008 4.929746 5.473942 21 C 8.379332 6.405355 6.522847 6.142216 6.763195 22 C 9.258789 7.483820 7.588431 7.339775 7.878744 23 C 9.256616 7.670935 7.620010 7.537296 7.927648 24 C 8.367697 6.824726 6.587849 6.593390 6.867906 25 C 7.390068 5.626433 5.332692 5.231829 5.558178 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582617 2.532694 3.619725 3.661323 28 C 4.385304 4.722785 3.806957 4.766754 4.653924 29 C 4.687408 5.081933 4.350877 5.121834 5.093114 30 C 4.351679 4.392881 3.848360 4.420315 4.634223 31 C 3.660686 3.108404 2.562015 3.123684 3.613644 32 H 3.130593 4.456936 5.211551 6.628215 7.627511 33 H 1.081162 2.855930 3.585424 4.860582 5.904296 34 H 4.396944 2.661720 1.921873 2.470147 3.062148 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740521 5.870914 4.948538 5.668866 37 H 8.625117 6.561826 6.816848 6.309130 7.040328 38 H 10.098483 8.346837 8.551291 8.271046 8.857024 39 H 8.614814 7.279907 6.928062 7.069140 7.210628 40 H 6.836948 5.136337 4.614032 4.607219 4.787262 41 H 4.018385 3.823966 2.724617 3.859937 3.813271 42 H 5.519590 6.129934 5.434742 6.172662 6.057208 43 H 4.997027 5.073686 4.697672 5.095517 5.347397 44 H 2.719046 1.091203 2.188455 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068608 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716594 1.401809 26 C 3.860725 6.240629 5.749226 10.281074 6.755799 27 C 4.868264 7.229990 6.544777 10.512211 7.359942 28 C 6.122604 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983920 8.545633 12.897841 9.538792 30 C 5.869168 8.214630 7.958929 12.719615 9.088175 31 C 4.527882 6.852952 6.606901 11.479990 7.760444 32 H 6.768057 7.946503 7.060658 8.903971 7.156905 33 H 5.721276 7.616420 7.214053 11.287648 8.079039 34 H 2.423391 4.170881 3.155667 7.093393 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591078 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776671 8.662089 13.614941 9.866109 44 H 3.376795 5.133230 5.001458 9.872554 6.121830 45 H 2.554158 3.920931 3.532029 8.118914 4.475623 46 H 2.763857 4.791735 4.182524 8.565534 5.078160 47 H 2.689343 4.480397 4.393029 9.430194 5.579026 48 H 3.434342 5.703699 5.399232 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070191 9.021981 7.912638 6.702632 27 C 8.693320 9.599915 9.351900 8.128950 7.045052 28 C 10.076080 10.982821 10.710408 9.465631 8.406328 29 C 10.839069 11.845460 11.699287 10.509165 9.368512 30 C 10.323065 11.429478 11.446220 10.350768 9.121003 31 C 8.969712 10.100032 10.178277 9.135246 7.873612 32 H 7.940036 8.388823 8.111189 7.339570 6.831210 33 H 9.098701 10.063265 10.119463 9.214439 8.156635 34 H 5.101081 5.995409 5.840153 4.722246 3.528096 35 H 6.800798 8.069983 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036102 8.656838 7.381820 6.399247 42 H 11.916358 12.911699 12.736610 11.525910 10.407256 43 H 11.054646 12.213261 12.312960 11.263358 10.000955 44 H 7.088661 8.245750 8.555110 7.776974 6.541124 45 H 5.419276 6.517964 6.812294 6.091301 4.901664 46 H 6.433244 7.420237 7.299549 6.144494 4.914651 47 H 6.774057 7.930404 8.086445 7.124096 5.812649 48 H 7.825994 8.928262 8.927689 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600427 6.418150 7.181284 7.195008 33 H 3.148034 3.671384 4.079984 4.070431 3.593768 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335464 9.140022 10.509816 11.159189 10.518730 38 H 10.049611 10.624905 12.010023 12.843284 12.381195 39 H 8.134118 8.165322 9.447606 10.583603 10.567271 40 H 5.881380 6.107186 7.446001 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462255 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025818 4.972420 0.000000 35 H 2.829447 7.117593 4.766480 3.474616 0.000000 36 H 7.850859 8.751708 8.539445 5.213480 5.205135 37 H 9.141954 8.403232 9.278405 5.631140 6.814885 38 H 11.035684 9.149080 10.906080 7.020048 8.938928 39 H 9.429254 7.385751 9.487504 5.010195 8.078585 40 H 7.113786 6.459207 7.565740 2.740089 5.624276 41 H 3.368892 5.262543 4.235267 3.170663 4.520358 42 H 3.389605 7.961221 4.837406 6.929718 6.060475 43 H 2.135752 7.984419 4.096575 6.552620 4.572643 44 H 2.806451 5.153990 2.676930 3.641785 2.557000 45 H 4.104403 4.599011 3.786428 2.555021 3.024795 46 H 4.246086 7.405782 6.245003 2.639538 3.062179 47 H 4.424392 8.587177 6.821984 3.871030 2.512282 48 H 3.062547 7.870450 5.725239 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801721 10.082859 7.316256 5.416242 42 H 11.087529 12.242318 13.914828 11.558829 9.475834 43 H 9.723423 11.167121 13.133751 11.532077 9.223443 44 H 6.023896 7.103709 9.055099 8.290349 6.096546 45 H 4.826076 5.525897 7.338666 6.660647 4.587116 46 H 5.803141 6.868293 8.444924 6.372313 4.036975 47 H 5.371101 6.958222 8.858577 7.544078 5.157604 48 H 6.700430 8.105740 9.917373 8.081587 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393228 6.056353 4.762132 4.403986 47 H 4.891515 6.870274 5.982080 4.903902 4.822649 48 H 3.550610 5.129080 4.542023 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599108196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000057 -0.000004 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3048 2475. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000122 0.000000601 0.000000228 2 9 0.000000296 0.000001072 0.000000634 3 9 -0.000000330 0.000000503 -0.000000047 4 8 -0.000000108 0.000000042 -0.000000238 5 7 0.000000536 -0.000000285 0.000000453 6 7 0.000000605 -0.000000433 0.000000238 7 7 0.000001053 -0.000000382 0.000000522 8 7 -0.000000257 0.000000038 -0.000000098 9 7 -0.000000472 -0.000002015 -0.000001138 10 6 0.000000782 -0.000000729 0.000000257 11 6 0.000000849 -0.000000069 0.000000739 12 6 0.000000547 0.000000097 0.000000359 13 6 0.000000076 0.000000475 0.000000152 14 6 -0.000000117 0.000000647 0.000000147 15 6 -0.000000541 0.000000745 -0.000000073 16 6 -0.000000041 0.000000219 0.000000145 17 6 -0.000000014 0.000000167 -0.000000062 18 6 -0.000000166 -0.000000115 -0.000000231 19 6 -0.000000303 -0.000001785 -0.000000874 20 6 -0.000000238 -0.000000487 -0.000000327 21 6 -0.000000068 -0.000000754 -0.000000341 22 6 -0.000000081 -0.000001105 -0.000000584 23 6 -0.000000485 -0.000001230 -0.000000769 24 6 -0.000000501 -0.000001141 -0.000000800 25 6 -0.000000300 -0.000000797 -0.000000548 26 6 0.000000019 0.000000541 0.000000265 27 6 -0.000000115 0.000000409 0.000000038 28 6 -0.000000167 0.000000614 0.000000140 29 6 -0.000000033 0.000001002 0.000000356 30 6 0.000000152 0.000001119 0.000000516 31 6 0.000000133 0.000000945 0.000000439 32 1 0.000000898 -0.000001011 0.000000247 33 1 0.000000775 0.000000272 0.000000648 34 1 -0.000000181 -0.000000183 -0.000000015 35 1 -0.000000021 0.000000890 0.000000321 36 1 0.000000004 0.000000135 0.000000055 37 1 0.000000043 -0.000000541 -0.000000198 38 1 -0.000000048 -0.000001250 -0.000000554 39 1 -0.000000595 -0.000001288 -0.000000902 40 1 -0.000000499 -0.000000597 -0.000000586 41 1 -0.000000250 0.000000149 -0.000000126 42 1 -0.000000043 0.000001135 0.000000414 43 1 0.000000248 0.000001395 0.000000729 44 1 0.000000570 0.000000442 0.000000553 45 1 0.000000461 0.000000043 0.000000351 46 1 -0.000000686 0.000000545 -0.000000291 47 1 -0.000000697 0.000000960 -0.000000119 48 1 -0.000000569 0.000000997 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 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 0.000000157 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= 4.55D-12 DEPred=-2.46D-11 R=-1.85D-01 Trust test=-1.85D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00657 Eigenvalues --- 0.00808 0.00961 0.01131 0.01395 0.01636 Eigenvalues --- 0.01807 0.01925 0.02050 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02423 Eigenvalues --- 0.02499 0.02527 0.03253 0.04659 0.04686 Eigenvalues --- 0.04950 0.05133 0.05473 0.05554 0.05596 Eigenvalues --- 0.05821 0.05975 0.06754 0.06885 0.07347 Eigenvalues --- 0.07448 0.08571 0.08612 0.09838 0.12760 Eigenvalues --- 0.15076 0.15604 0.15784 0.15855 0.15963 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16082 0.16174 0.16872 0.18392 Eigenvalues --- 0.19024 0.19423 0.20823 0.22021 0.22174 Eigenvalues --- 0.22447 0.22947 0.23277 0.23410 0.23995 Eigenvalues --- 0.24442 0.24671 0.24845 0.24932 0.25006 Eigenvalues --- 0.25141 0.25349 0.25814 0.26109 0.27357 Eigenvalues --- 0.27798 0.29551 0.29831 0.30648 0.31456 Eigenvalues --- 0.32858 0.33648 0.34454 0.34507 0.34542 Eigenvalues --- 0.34648 0.34691 0.34820 0.35337 0.35419 Eigenvalues --- 0.35422 0.35470 0.35494 0.35496 0.35668 Eigenvalues --- 0.35802 0.35966 0.36040 0.36639 0.36911 Eigenvalues --- 0.40319 0.40375 0.41056 0.42011 0.42459 Eigenvalues --- 0.43002 0.44581 0.45512 0.46035 0.46752 Eigenvalues --- 0.46844 0.46962 0.47593 0.47789 0.48098 Eigenvalues --- 0.48453 0.49078 0.49394 0.51143 0.51829 Eigenvalues --- 0.52554 0.53975 0.54371 0.56536 0.59601 Eigenvalues --- 0.63138 0.68225 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.53816435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78388711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 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-0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57680 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60481 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92748 0.00000 0.00000 0.00000 0.00000 0.92749 D31 3.04364 -0.00000 0.00000 0.00000 0.00000 3.04365 D32 -1.12596 0.00000 0.00000 0.00000 0.00000 -1.12596 D33 3.05583 0.00000 0.00000 0.00000 0.00000 3.05583 D34 -1.11120 -0.00000 0.00000 0.00000 0.00000 -1.11120 D35 1.00238 0.00000 0.00000 0.00000 0.00000 1.00238 D36 -1.13903 0.00000 0.00000 0.00000 0.00000 -1.13903 D37 0.97713 -0.00000 0.00000 0.00000 0.00000 0.97713 D38 3.09072 0.00000 0.00000 0.00000 0.00000 3.09072 D39 -1.05427 0.00000 0.00000 0.00000 0.00000 -1.05427 D40 1.07404 0.00000 0.00000 0.00000 0.00000 1.07404 D41 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D42 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D43 -1.03632 0.00000 0.00000 0.00000 0.00000 -1.03632 D44 1.02806 0.00000 0.00000 0.00000 0.00000 1.02806 D45 1.01238 -0.00000 0.00000 0.00000 0.00000 1.01238 D46 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D47 -1.07813 -0.00000 0.00000 0.00000 0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13038 0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00000 -0.00000 2.36323 D64 -0.80572 -0.00000 0.00000 0.00000 0.00000 -0.80572 D65 -1.77097 -0.00000 0.00000 -0.00000 -0.00000 -1.77097 D66 1.34327 0.00000 0.00000 0.00000 0.00000 1.34327 D67 0.30250 -0.00000 0.00000 -0.00000 -0.00000 0.30250 D68 -2.86645 0.00000 0.00000 0.00000 0.00000 -2.86644 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D71 3.10469 0.00000 0.00000 -0.00000 -0.00000 3.10469 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87562 -0.00000 0.00000 -0.00004 -0.00004 2.87559 D74 -0.26704 -0.00000 0.00000 -0.00004 -0.00004 -0.26708 D75 -0.28158 -0.00000 0.00000 -0.00004 -0.00004 -0.28161 D76 2.85894 -0.00000 0.00000 -0.00004 -0.00004 2.85891 D77 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 0.00000 -0.00000 -0.00000 -0.02906 D79 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D80 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11360 D81 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D82 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.696657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976600 6.695384 2 9 0 -1.994763 10.815130 2.800210 3 9 0 2.387000 9.360157 -0.036054 4 8 0 1.081037 8.426393 4.479609 5 7 0 1.111818 11.204075 5.090522 6 7 0 2.122454 10.931590 5.940776 7 7 0 2.691243 12.623084 4.552826 8 7 0 -0.489715 7.380866 6.490451 9 7 0 3.765522 4.212396 11.970407 10 6 0 3.042671 11.807301 5.578971 11 6 0 1.467948 12.209524 4.271990 12 6 0 -0.110355 10.433924 5.116190 13 6 0 -0.055256 9.193680 4.184244 14 6 0 -1.352895 8.342836 4.379033 15 6 0 -1.366123 7.118932 3.456147 16 6 0 -1.476022 7.894188 5.808471 17 6 0 -2.183963 7.277348 8.050511 18 6 0 -0.864689 7.031794 7.769184 19 6 0 2.980424 4.692463 11.260118 20 6 0 0.122880 6.437197 8.679383 21 6 0 -0.115375 6.360324 10.059257 22 6 0 0.815474 5.786686 10.908697 23 6 0 2.015179 5.282159 10.387290 24 6 0 2.268691 5.360173 9.011598 25 6 0 1.328059 5.933175 8.170879 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289439 1.978299 28 6 0 1.299923 9.719926 0.665796 29 6 0 0.336117 10.505736 0.054417 30 6 0 -0.782372 10.869075 0.796880 31 6 0 -0.895017 10.438603 2.108457 32 1 0 4.000056 11.862252 6.079873 33 1 0 0.813311 12.606022 3.508346 34 1 0 0.898010 7.979852 5.329451 35 1 0 -2.211513 8.977294 4.142464 36 1 0 -2.733959 7.069991 8.957304 37 1 0 -1.029259 6.767016 10.479610 38 1 0 0.623759 5.734184 11.974945 39 1 0 3.197076 4.969533 8.608858 40 1 0 1.518911 5.987276 7.104947 41 1 0 1.958306 8.675429 2.423414 42 1 0 0.459686 10.823453 -0.974738 43 1 0 -1.569163 11.481956 0.371108 44 1 0 -0.941533 11.084417 4.839194 45 1 0 -0.251353 10.109622 6.148704 46 1 0 -0.485227 6.498881 3.638137 47 1 0 -2.260578 6.517136 3.635737 48 1 0 -1.365654 7.427276 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879131 5.595347 2.844237 0.000000 6 N 5.931137 5.179595 6.185620 3.081489 1.348542 7 N 7.626773 5.319682 5.638889 4.495591 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375116 9 N 9.342812 12.683434 13.136015 9.004237 10.161620 10 C 7.211562 5.837950 6.160108 4.060437 2.081023 11 C 6.590674 4.012585 5.246216 3.808528 1.344526 12 C 4.083916 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519681 4.973115 5.919704 18 C 2.540641 6.346763 8.770205 4.068423 5.337578 19 C 8.183174 11.567609 12.236954 7.970270 9.162789 20 C 3.979680 7.629901 9.467248 4.744794 6.048227 21 C 4.695256 8.721878 10.824795 6.068980 7.046719 22 C 6.069253 9.946368 11.620110 6.954980 7.955318 23 C 6.759235 10.210641 11.198858 6.757183 7.996305 24 C 6.292591 9.301341 9.893123 5.599210 7.131927 25 C 4.977814 7.982401 8.956524 4.461237 6.108826 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143126 30 C 6.922455 2.342249 3.607704 4.795986 4.704843 31 C 5.602149 1.352677 4.066154 3.684582 3.675058 32 H 7.998876 6.913068 6.801985 4.783999 3.123128 33 H 6.772041 3.405001 5.057164 4.299341 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036868 6.843438 37 H 4.419115 8.734565 11.356690 6.573196 7.301642 38 H 6.765922 10.809645 12.669680 7.977290 8.806428 39 H 7.118195 9.739948 9.729764 5.786035 7.456306 40 H 4.921993 7.361036 7.945050 3.610184 5.607016 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364164 2.554668 4.507664 5.765397 5.434864 44 H 4.146844 2.310685 6.149817 3.359343 2.072134 45 H 3.494245 3.840525 6.765636 2.719265 2.043480 46 H 4.204420 4.648745 5.471405 2.622320 5.176759 47 H 3.462219 4.386516 6.569993 3.940022 5.954566 48 H 4.608833 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442208 6.430687 0.000000 9 N 9.176256 11.265623 7.627329 0.000000 10 C 1.320823 1.357194 5.736016 9.952666 0.000000 11 C 2.201441 1.321495 5.663034 11.335719 2.085602 12 C 2.431676 3.599826 3.369521 10.035443 3.470145 13 C 3.293655 4.409073 2.965408 10.001794 4.286425 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734101 6.925360 3.169180 10.357333 6.776774 16 C 4.710875 6.426912 1.304377 8.888129 5.981949 17 C 6.029071 8.036064 2.305424 7.756023 7.344842 18 C 5.241613 7.365605 1.377539 6.858435 6.547516 19 C 8.243677 10.390676 6.482214 1.162477 9.104957 20 C 5.630083 7.867030 2.461139 5.389751 6.853886 21 C 6.547231 8.798866 3.730685 4.829850 7.727599 22 C 7.270383 9.521131 4.875020 3.508333 8.343513 23 C 7.190206 9.401447 5.085707 2.591207 8.170260 24 C 6.363334 8.532824 4.248316 3.508909 7.344892 25 C 5.530694 7.726802 2.867743 4.831016 6.645544 26 C 4.018172 4.363534 4.421576 11.335377 4.647603 27 C 4.390444 4.473143 5.177655 11.501118 4.770116 28 C 5.474496 5.047088 6.526914 12.814300 5.615478 29 C 6.166164 5.501405 7.202037 13.905314 6.288100 30 C 5.907757 5.408297 6.683562 13.778331 6.195129 31 C 4.902534 4.858822 5.358722 12.559632 5.424315 32 H 2.100207 2.150286 6.356842 9.657831 1.081900 33 H 3.230216 2.148920 6.155736 12.279047 3.145710 34 H 3.253573 5.037701 1.905908 8.155896 4.394451 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.898995 8.925753 3.349423 7.712839 8.199067 37 H 6.919392 9.124826 4.072016 5.633691 8.124122 38 H 8.103721 10.335341 5.833614 3.490921 9.145620 39 H 6.619637 8.676641 4.888210 3.492334 7.480584 40 H 5.115252 7.205667 2.520769 5.645366 6.206702 41 H 4.181990 4.544840 4.920314 10.692509 4.576244 42 H 7.113426 6.226755 8.275374 14.906757 7.112726 43 H 6.704636 6.077828 7.445166 14.691804 6.963957 44 H 3.259580 3.955574 4.080083 10.965183 4.116275 45 H 2.520679 4.186070 2.760384 9.208951 3.749307 46 H 5.634808 6.959345 2.985567 9.629310 6.662750 47 H 6.634122 7.914808 3.468627 10.540039 7.738634 48 H 6.076923 6.932239 4.175812 11.318469 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206944 4.782684 4.811626 3.912249 4.669276 18 C 6.669367 4.379713 4.263886 3.667465 4.342962 19 C 10.374378 8.959082 8.918762 8.913597 9.256468 20 C 7.386074 5.359531 5.276003 4.929745 5.473946 21 C 8.379291 6.405322 6.522829 6.142211 6.763203 22 C 9.258750 7.483790 7.588415 7.339771 7.878752 23 C 9.256605 7.670924 7.620005 7.537295 7.927653 24 C 8.367717 6.824736 6.587857 6.593393 6.867907 25 C 7.390093 5.626447 5.332703 5.231834 5.558178 26 C 3.299728 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661325 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687414 5.081932 4.350877 5.121835 5.093116 30 C 4.351682 4.392881 3.848360 4.420316 4.634225 31 C 3.660688 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081163 2.855929 3.585432 4.860586 5.904305 34 H 4.396951 2.661719 1.921873 2.470147 3.062149 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125453 5.740513 5.870911 4.948538 5.668870 37 H 8.625050 6.561774 6.816819 6.309120 7.040338 38 H 10.098425 8.346795 8.551268 8.271040 8.857035 39 H 8.614858 7.279931 6.928080 7.069147 7.210626 40 H 6.837004 5.136375 4.614059 4.607228 4.787255 41 H 4.018396 3.823965 2.724617 3.859938 3.813273 42 H 5.519596 6.129934 5.434742 6.172663 6.057210 43 H 4.997027 5.073686 4.697672 5.095518 5.347398 44 H 2.719042 1.091203 2.188454 2.810201 4.221157 45 H 3.299642 1.091392 2.176352 2.732519 4.175740 46 H 6.068617 4.220159 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762391 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749223 10.281070 6.755796 27 C 4.868264 7.229989 6.544776 10.512209 7.359940 28 C 6.122605 8.522773 7.897450 11.846482 8.739526 29 C 6.573672 8.983919 8.545632 12.897838 9.538790 30 C 5.869169 8.214628 7.958927 12.719612 9.088172 31 C 4.527883 6.852950 6.606898 11.479986 7.760441 32 H 6.768059 7.946499 7.060654 8.903958 7.156897 33 H 5.721276 7.616409 7.214045 11.287638 8.079030 34 H 2.423391 4.170880 3.155664 7.093390 3.768641 35 H 2.118878 4.261854 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407299 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746593 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609181 43 H 6.515034 8.776669 8.662086 13.614936 9.866105 44 H 3.376793 5.133221 5.001449 9.872542 6.121820 45 H 2.554158 3.920922 3.532020 8.118901 4.475611 46 H 2.763857 4.791739 4.182528 8.565540 5.078165 47 H 2.689344 4.480403 4.393035 9.430202 5.579034 48 H 3.434342 5.703702 5.399235 10.233817 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029983 9.070176 9.021977 7.912647 6.702643 27 C 8.693305 9.599902 9.351897 8.128960 7.045063 28 C 10.076066 10.982808 10.710406 9.465642 8.406340 29 C 10.839054 11.845446 11.699284 10.509174 9.368523 30 C 10.323049 11.429463 11.446217 10.350777 9.121014 31 C 8.969695 10.100017 10.178273 9.135254 7.873622 32 H 7.939992 8.388779 8.111177 7.339596 6.831240 33 H 9.098661 10.063227 10.119453 9.214459 8.156658 34 H 5.101067 5.995396 5.840149 4.722255 3.528108 35 H 6.800791 8.069977 8.397428 7.540839 6.166308 36 H 2.928295 4.248915 5.272145 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244147 9.036090 8.656837 7.381831 6.399259 42 H 11.916344 12.911685 12.736607 11.525920 10.407267 43 H 11.054630 12.213245 12.312956 11.263366 10.000965 44 H 7.088628 8.245719 8.555098 7.776983 6.541137 45 H 5.419239 6.517931 6.812281 6.091310 4.901678 46 H 6.433255 7.420248 7.299555 6.144494 4.914650 47 H 6.774075 7.930421 8.086453 7.124094 5.812644 48 H 7.826000 8.928269 8.927693 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600418 6.418139 7.181274 7.195001 33 H 3.148047 3.671403 4.080004 4.070447 3.593778 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335436 9.139997 10.509792 11.159163 10.518703 38 H 10.049589 10.624885 12.010003 12.843263 12.381172 39 H 8.134137 8.165343 9.447627 10.583623 10.567289 40 H 5.881405 6.107213 7.446026 8.457272 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732515 5.438064 5.221075 47 H 4.004030 4.723070 5.635209 5.956308 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025818 4.972428 0.000000 35 H 2.829447 7.117592 4.766480 3.474617 0.000000 36 H 7.850857 8.751704 8.539432 5.213478 5.205135 37 H 9.141925 8.403162 9.278340 5.631117 6.814872 38 H 11.035661 9.149014 10.906025 7.020030 8.938919 39 H 9.429272 7.385806 9.487546 5.010213 8.078592 40 H 7.113810 6.459273 7.565793 2.740122 5.624284 41 H 3.368893 5.262535 4.235286 3.170663 4.520359 42 H 3.389605 7.961210 4.837421 6.929718 6.060476 43 H 2.135752 7.984411 4.096580 6.552621 4.572643 44 H 2.806451 5.153990 2.676924 3.641784 2.556999 45 H 4.104403 4.599013 3.786425 2.555020 3.024796 46 H 4.246088 7.405781 6.245016 2.639539 3.062179 47 H 4.424393 8.587177 6.821991 3.871031 2.512281 48 H 3.062548 7.870446 5.725250 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801697 10.082840 7.316278 5.416271 42 H 11.087529 12.242293 13.914807 11.558849 9.475858 43 H 9.723422 11.167093 13.133728 11.532095 9.223465 44 H 6.023888 7.103657 9.055057 8.290371 6.096579 45 H 4.826067 5.525840 7.338621 6.660671 4.587153 46 H 5.803145 6.868306 8.444938 6.372309 4.036965 47 H 5.371108 6.958246 8.858600 7.544069 5.157587 48 H 6.700434 8.105746 9.917381 8.081587 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490525 6.393230 6.056354 4.762131 4.403986 47 H 4.891517 6.870276 5.982081 4.903901 4.822649 48 H 3.550611 5.129083 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600974524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000036 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000113 0.000000559 0.000000233 2 9 0.000000348 0.000001050 0.000000624 3 9 -0.000000290 0.000000476 -0.000000070 4 8 -0.000000106 -0.000000040 -0.000000066 5 7 0.000000618 0.000000033 0.000000308 6 7 0.000000735 -0.000000575 0.000000414 7 7 0.000000828 -0.000000486 0.000000493 8 7 -0.000000164 0.000000040 -0.000000275 9 7 -0.000000517 -0.000002001 -0.000001181 10 6 0.000000847 -0.000000699 0.000000355 11 6 0.000000794 -0.000000051 0.000000470 12 6 0.000000405 0.000000146 0.000000382 13 6 0.000000054 0.000000316 0.000000142 14 6 -0.000000207 0.000000511 0.000000158 15 6 -0.000000538 0.000000840 -0.000000096 16 6 -0.000000195 0.000000550 0.000000009 17 6 -0.000000144 0.000000192 0.000000025 18 6 -0.000000132 -0.000000173 0.000000025 19 6 -0.000000135 -0.000001862 -0.000000711 20 6 -0.000000152 -0.000000582 -0.000000359 21 6 -0.000000146 -0.000000683 -0.000000462 22 6 -0.000000363 -0.000001056 -0.000000476 23 6 -0.000000344 -0.000001311 -0.000000800 24 6 -0.000000403 -0.000001076 -0.000000948 25 6 -0.000000504 -0.000000663 -0.000000585 26 6 0.000000036 0.000000569 0.000000178 27 6 -0.000000182 0.000000432 0.000000087 28 6 -0.000000197 0.000000641 0.000000164 29 6 0.000000001 0.000000973 0.000000335 30 6 0.000000110 0.000001131 0.000000570 31 6 0.000000154 0.000000896 0.000000509 32 1 0.000000879 -0.000001036 0.000000261 33 1 0.000000866 0.000000213 0.000000736 34 1 -0.000000137 -0.000000103 -0.000000161 35 1 0.000000007 0.000000862 0.000000334 36 1 -0.000000036 0.000000109 0.000000024 37 1 0.000000057 -0.000000622 -0.000000181 38 1 -0.000000072 -0.000001297 -0.000000483 39 1 -0.000000524 -0.000001287 -0.000000916 40 1 -0.000000444 -0.000000581 -0.000000549 41 1 -0.000000268 0.000000156 -0.000000132 42 1 -0.000000050 0.000001142 0.000000396 43 1 0.000000239 0.000001407 0.000000708 44 1 0.000000591 0.000000430 0.000000617 45 1 0.000000468 0.000000031 0.000000349 46 1 -0.000000678 0.000000535 -0.000000294 47 1 -0.000000658 0.000000983 -0.000000122 48 1 -0.000000565 0.000000959 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 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 0.000000281 RMS 0.000000053 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= 2.55D-11 DEPred=-9.70D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 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 --- 0.00176 0.00301 0.00324 0.00415 0.00672 Eigenvalues --- 0.00806 0.00956 0.01118 0.01400 0.01637 Eigenvalues --- 0.01807 0.01924 0.02047 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02240 Eigenvalues --- 0.02247 0.02262 0.02273 0.02297 0.02421 Eigenvalues --- 0.02499 0.02526 0.03250 0.04660 0.04687 Eigenvalues --- 0.04909 0.05131 0.05475 0.05556 0.05595 Eigenvalues --- 0.05793 0.05961 0.06756 0.06887 0.07342 Eigenvalues --- 0.07454 0.08554 0.08611 0.09826 0.12767 Eigenvalues --- 0.15125 0.15607 0.15779 0.15842 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16082 0.16177 0.16894 0.18311 Eigenvalues --- 0.19016 0.19416 0.20853 0.22011 0.22086 Eigenvalues --- 0.22397 0.22947 0.23289 0.23412 0.24000 Eigenvalues --- 0.24412 0.24667 0.24850 0.24935 0.25008 Eigenvalues --- 0.25143 0.25344 0.25816 0.26095 0.27371 Eigenvalues --- 0.27812 0.29558 0.29841 0.30656 0.31469 Eigenvalues --- 0.32887 0.33653 0.34450 0.34507 0.34542 Eigenvalues --- 0.34637 0.34693 0.34819 0.35337 0.35419 Eigenvalues --- 0.35423 0.35469 0.35493 0.35496 0.35669 Eigenvalues --- 0.35806 0.35966 0.36037 0.36651 0.36913 Eigenvalues --- 0.40308 0.40376 0.41112 0.42038 0.42454 Eigenvalues --- 0.43017 0.44558 0.45515 0.45987 0.46735 Eigenvalues --- 0.46868 0.46966 0.47595 0.47785 0.48099 Eigenvalues --- 0.48456 0.49093 0.49320 0.51099 0.51811 Eigenvalues --- 0.52591 0.53970 0.54381 0.56550 0.59624 Eigenvalues --- 0.63137 0.68209 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.36146866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75861987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.239381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976613 6.695393 2 9 0 -1.994763 10.815135 2.800209 3 9 0 2.386987 9.360135 -0.036061 4 8 0 1.081037 8.426401 4.479612 5 7 0 1.111827 11.204081 5.090514 6 7 0 2.122454 10.931603 5.940781 7 7 0 2.691265 12.623069 4.552805 8 7 0 -0.489714 7.380878 6.490459 9 7 0 3.765521 4.212384 11.970404 10 6 0 3.042680 11.807302 5.578967 11 6 0 1.467970 12.209512 4.271966 12 6 0 -0.110351 10.433937 5.116186 13 6 0 -0.055257 9.193688 4.184245 14 6 0 -1.352897 8.342847 4.379041 15 6 0 -1.366129 7.118939 3.456159 16 6 0 -1.476021 7.894203 5.808480 17 6 0 -2.183964 7.277356 8.050517 18 6 0 -0.864690 7.031801 7.769191 19 6 0 2.980424 4.692454 11.260117 20 6 0 0.122879 6.437198 8.679388 21 6 0 -0.115403 6.360262 10.059253 22 6 0 0.815445 5.786620 10.908691 23 6 0 2.015179 5.282153 10.387290 24 6 0 2.268718 5.360230 9.011607 25 6 0 1.328084 5.933234 8.170891 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185373 9.289431 1.978296 28 6 0 1.299914 9.719910 0.665790 29 6 0 0.336108 10.505720 0.054411 30 6 0 -0.782378 10.869066 0.796875 31 6 0 -0.895020 10.438602 2.108454 32 1 0 4.000061 11.862256 6.079876 33 1 0 0.813342 12.606001 3.508310 34 1 0 0.898010 7.979863 5.329455 35 1 0 -2.211513 8.977306 4.142472 36 1 0 -2.733961 7.070000 8.957309 37 1 0 -1.029311 6.766903 10.479604 38 1 0 0.623707 5.734068 11.974932 39 1 0 3.197124 4.969636 8.608871 40 1 0 1.518959 5.987382 7.104965 41 1 0 1.958299 8.675421 2.423413 42 1 0 0.459675 10.823431 -0.974747 43 1 0 -1.569168 11.481947 0.371102 44 1 0 -0.941527 11.084431 4.839188 45 1 0 -0.251349 10.109640 6.148701 46 1 0 -0.485233 6.498888 3.638148 47 1 0 -2.260584 6.517145 3.635755 48 1 0 -1.365663 7.427280 2.407818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634464 4.241107 4.792564 0.000000 5 N 5.441371 3.879134 5.595350 2.844232 0.000000 6 N 5.931136 5.179598 6.185639 3.081494 1.348542 7 N 7.626779 5.319688 5.638884 4.495578 2.190270 8 N 2.553703 5.260917 7.401914 2.757514 4.375119 9 N 9.342813 12.683441 13.136015 9.004241 10.161634 10 C 7.211563 5.837956 6.160122 4.060434 2.081023 11 C 6.590683 4.012590 5.246202 3.808513 1.344526 12 C 4.083923 3.009995 5.825410 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874924 2.437443 3.842878 15 C 3.712545 3.806221 5.595037 2.957285 5.049729 16 C 1.734629 4.225001 7.157545 2.930473 4.262361 17 C 1.713050 6.333832 9.519681 4.973118 5.919715 18 C 2.540641 6.346768 8.770205 4.068426 5.337588 19 C 8.183176 11.567617 12.236954 7.970274 9.162802 20 C 3.979681 7.629907 9.467248 4.744798 6.048239 21 C 4.695255 8.721904 10.824813 6.069003 7.046776 22 C 6.069253 9.946392 11.620127 6.955001 7.955370 23 C 6.759237 10.210648 11.198858 6.757187 7.996319 24 C 6.292594 9.301329 9.893105 5.599194 7.131898 25 C 4.977817 7.982387 8.956505 4.461216 6.108790 26 C 5.260866 2.372478 3.623988 2.357418 3.010354 27 C 6.418398 3.621681 2.346596 2.648073 3.654750 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945796 5.143130 30 C 6.922456 2.342249 3.607705 4.795986 4.704847 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998875 6.913074 6.802008 4.783999 3.123128 33 H 6.772055 3.405005 5.057131 4.299320 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286104 6.225183 3.355301 4.111192 36 H 2.447724 7.244470 10.599507 6.036871 6.843451 37 H 4.419113 8.734609 11.356723 6.573234 7.301733 38 H 6.765920 10.809680 12.669707 7.977320 8.806504 39 H 7.118199 9.739923 9.729730 5.786002 7.456246 40 H 4.921999 7.361003 7.945010 3.610134 5.606935 41 H 6.555301 4.510771 2.588748 2.249346 3.771481 42 H 8.869064 4.502735 2.595554 5.990148 6.112085 43 H 7.364166 2.554668 4.507664 5.765397 5.434869 44 H 4.146854 2.310684 6.149817 3.359343 2.072135 45 H 3.494251 3.840523 6.765638 2.719265 2.043480 46 H 4.204416 4.648743 5.471398 2.622321 5.176757 47 H 3.462212 4.386515 6.569988 3.940023 5.954565 48 H 4.608830 3.468040 4.877587 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430684 0.000000 9 N 9.176270 11.265630 7.627331 0.000000 10 C 1.320823 1.357194 5.736014 9.952676 0.000000 11 C 2.201441 1.321495 5.663034 11.335729 2.085602 12 C 2.431676 3.599826 3.369527 10.035458 3.470145 13 C 3.293660 4.409067 2.965410 10.001800 4.286426 14 C 4.606382 5.891158 2.475592 10.044288 5.723929 15 C 5.734105 6.925354 3.169179 10.357329 6.776774 16 C 4.710873 6.426910 1.304377 8.888130 5.981947 17 C 6.029076 8.036075 2.305424 7.756025 7.344848 18 C 5.241619 7.365611 1.377540 6.858437 6.547521 19 C 8.243690 10.390683 6.482215 1.162477 9.104966 20 C 5.630093 7.867038 2.461140 5.389752 6.853894 21 C 6.547288 8.798927 3.730691 4.829850 7.727659 22 C 7.270437 9.521188 4.875025 3.508333 8.343569 23 C 7.190218 9.401455 5.085708 2.591207 8.170269 24 C 6.363299 8.532778 4.248312 3.508910 7.344847 25 C 5.530652 7.726752 2.867737 4.831017 6.645494 26 C 4.018183 4.363531 4.421578 11.335382 4.647610 27 C 4.390460 4.473137 5.177655 11.501121 4.770126 28 C 5.474513 5.047085 6.526914 12.814303 5.615492 29 C 6.166179 5.501407 7.202037 13.905317 6.288114 30 C 5.907768 5.408302 6.683563 13.778336 6.195140 31 C 4.902543 4.858826 5.358724 12.559637 5.424323 32 H 2.100207 2.150286 6.356839 9.657839 1.081900 33 H 3.230217 2.148920 6.155736 12.279056 3.145710 34 H 3.253576 5.037690 1.905909 8.155901 4.394447 35 H 5.082959 6.123496 3.320575 10.941021 6.138318 36 H 6.899000 8.925767 3.349424 7.712845 8.199074 37 H 6.919484 9.124928 4.072027 5.633690 8.124222 38 H 8.103801 10.335429 5.833621 3.490922 9.145708 39 H 6.619567 8.676555 4.888203 3.492336 7.480498 40 H 5.115159 7.205565 2.520757 5.645366 6.206599 41 H 4.182007 4.544829 4.920313 10.692511 4.576252 42 H 7.113442 6.226758 8.275374 14.906760 7.112741 43 H 6.704646 6.077836 7.445168 14.691809 6.963969 44 H 3.259577 3.955578 4.080091 10.965199 4.116275 45 H 2.520674 4.186071 2.760391 9.208968 3.749304 46 H 5.634813 6.959334 2.985566 9.629304 6.662748 47 H 6.634125 7.914802 3.468624 10.540030 7.738633 48 H 6.076930 6.932234 4.175812 11.318466 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787468 2.541645 1.563887 0.000000 15 C 5.883162 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206958 4.782696 4.811630 3.912248 4.669270 18 C 6.669376 4.379725 4.263891 3.667466 4.342957 19 C 10.374388 8.959096 8.918768 8.913599 9.256463 20 C 7.386084 5.359545 5.276009 4.929746 5.473941 21 C 8.379349 6.405370 6.522855 6.142218 6.763192 22 C 9.258804 7.483834 7.588439 7.339777 7.878741 23 C 9.256616 7.670938 7.620011 7.537297 7.927648 24 C 8.367680 6.824718 6.587843 6.593388 6.867909 25 C 7.390051 5.626424 5.332685 5.231828 5.558181 26 C 3.299719 2.514494 1.523586 2.534746 2.994846 27 C 3.723930 3.582617 2.532694 3.619725 3.661321 28 C 4.385301 4.722785 3.806957 4.766753 4.653922 29 C 4.687408 5.081933 4.350877 5.121834 5.093112 30 C 4.351680 4.392881 3.848360 4.420315 4.634222 31 C 3.660687 3.108404 2.562015 3.123685 3.613643 32 H 3.130593 4.456936 5.211552 6.628215 7.627512 33 H 1.081162 2.855930 3.585420 4.860581 5.904292 34 H 4.396939 2.661720 1.921873 2.470147 3.062148 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125470 5.740526 5.870916 4.948537 5.668864 37 H 8.625148 6.561850 6.816862 6.309135 7.040324 38 H 10.098507 8.346856 8.551302 8.271049 8.857020 39 H 8.614785 7.279891 6.928052 7.069137 7.210633 40 H 6.836914 5.136316 4.614017 4.607215 4.787268 41 H 4.018379 3.823966 2.724617 3.859936 3.813270 42 H 5.519590 6.129934 5.434742 6.172662 6.057206 43 H 4.997029 5.073686 4.697672 5.095517 5.347396 44 H 2.719048 1.091203 2.188455 2.810203 4.221159 45 H 3.299645 1.091392 2.176351 2.732519 4.175740 46 H 6.068604 4.220159 2.782992 2.168398 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827199 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735079 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719463 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762398 2.485251 3.716595 1.401809 26 C 3.860725 6.240630 5.749227 10.281075 6.755800 27 C 4.868263 7.229990 6.544777 10.512212 7.359942 28 C 6.122604 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983920 8.545634 12.897841 9.538792 30 C 5.869168 8.214631 7.958930 12.719617 9.088176 31 C 4.527883 6.852954 6.606902 11.479992 7.760446 32 H 6.768055 7.946502 7.060657 8.903966 7.156902 33 H 5.721277 7.616427 7.214056 11.287648 8.079042 34 H 2.423391 4.170882 3.155667 7.093395 3.768645 35 H 2.118878 4.261855 4.330359 9.796787 5.699573 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825946 2.737562 2.728298 4.581540 2.162643 38 H 6.862957 5.066141 4.646256 2.673955 3.406734 39 H 6.183329 5.881618 4.632053 2.674489 3.407300 40 H 3.779781 4.033576 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264830 9.746595 6.893158 42 H 7.638027 10.050815 9.622206 13.915277 10.609184 43 H 6.515034 8.776673 8.662090 13.614942 9.866110 44 H 3.376799 5.133236 5.001463 9.872558 6.121835 45 H 2.554160 3.920936 3.532034 8.118918 4.475628 46 H 2.763857 4.791733 4.182523 8.565535 5.078159 47 H 2.689342 4.480393 4.393027 9.430194 5.579025 48 H 3.434341 5.703697 5.399231 10.233814 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030007 9.070198 9.021982 7.912632 6.702625 27 C 8.693326 9.599921 9.351900 8.128944 7.045044 28 C 10.076086 10.982827 10.710409 9.465625 8.406321 29 C 10.839076 11.845466 11.699287 10.509159 9.368505 30 C 10.323072 11.429484 11.446221 10.350763 9.120998 31 C 8.969720 10.100039 10.178278 9.135241 7.873606 32 H 7.940052 8.388836 8.111185 7.339546 6.831185 33 H 9.098719 10.063280 10.119463 9.214424 8.156619 34 H 5.101088 5.995415 5.840154 4.722241 3.528088 35 H 6.800801 8.069985 8.397430 7.540834 6.166302 36 H 2.928285 4.248910 5.272150 5.287065 4.290793 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244166 9.036107 8.656838 7.381813 6.399239 42 H 11.916365 12.911705 12.736610 11.525904 10.407250 43 H 11.054654 12.213268 12.312961 11.263353 10.000950 44 H 7.088677 8.245764 8.555114 7.776968 6.541117 45 H 5.419293 6.517979 6.812299 6.091294 4.901655 46 H 6.433240 7.420234 7.299549 6.144497 4.914655 47 H 6.774049 7.930398 8.086444 7.124101 5.812654 48 H 7.825992 8.928261 8.927690 7.816102 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600434 6.418159 7.181293 7.195016 33 H 3.148027 3.671374 4.079974 4.070424 3.593764 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294821 8.306243 9.593928 10.024525 9.210552 37 H 8.335477 9.140033 10.509828 11.159201 10.518743 38 H 10.049621 10.624914 12.010032 12.843294 12.381205 39 H 8.134108 8.165310 9.447594 10.583592 10.567260 40 H 5.881366 6.107171 7.445987 8.457235 8.301746 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723066 5.635205 5.956305 5.402180 48 H 2.662844 3.187456 3.923788 4.232179 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094465 4.161885 0.000000 34 H 4.431163 5.025816 4.972414 0.000000 35 H 2.829448 7.117593 4.766481 3.474616 0.000000 36 H 7.850860 8.751708 8.539454 5.213481 5.205134 37 H 9.141967 8.403261 9.278436 5.631151 6.814890 38 H 11.035695 9.149105 10.906105 7.020057 8.938931 39 H 9.429244 7.385711 9.487476 5.010185 8.078582 40 H 7.113774 6.459165 7.565708 2.740071 5.624271 41 H 3.368892 5.262550 4.235255 3.170662 4.520358 42 H 3.389605 7.961231 4.837399 6.929717 6.060475 43 H 2.135752 7.984426 4.096575 6.552620 4.572644 44 H 2.806450 5.153990 2.676934 3.641786 2.557002 45 H 4.104403 4.599009 3.786430 2.555022 3.024794 46 H 4.246085 7.405782 6.244997 2.639539 3.062179 47 H 4.424391 8.587177 6.821981 3.871030 2.512282 48 H 3.062546 7.870452 5.725234 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305446 0.000000 38 H 4.707940 2.456669 0.000000 39 H 6.301643 4.959088 4.305484 0.000000 40 H 4.763462 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801731 10.082867 7.316244 5.416226 42 H 11.087529 12.242330 13.914838 11.558818 9.475822 43 H 9.723424 11.167135 13.133761 11.532067 9.223431 44 H 6.023903 7.103735 9.055120 8.290335 6.096527 45 H 4.826081 5.525924 7.338687 6.660633 4.587095 46 H 5.803139 6.868287 8.444919 6.372319 4.036984 47 H 5.371096 6.958210 8.858568 7.544086 5.157617 48 H 6.700428 8.105737 9.917371 8.081590 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056351 4.762133 4.403987 47 H 4.891513 6.870272 5.982079 4.903903 4.822648 48 H 3.550609 5.129078 4.542021 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598328004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000051 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000208 0.000000601 0.000000248 2 9 0.000000295 0.000001066 0.000000642 3 9 -0.000000338 0.000000508 -0.000000041 4 8 -0.000000071 0.000000022 -0.000000334 5 7 0.000000604 -0.000000223 0.000000402 6 7 0.000000639 -0.000000434 0.000000313 7 7 0.000000978 -0.000000365 0.000000456 8 7 -0.000000272 0.000000020 0.000000011 9 7 -0.000000445 -0.000002031 -0.000001118 10 6 0.000000764 -0.000000823 0.000000290 11 6 0.000000814 -0.000000031 0.000000745 12 6 0.000000545 0.000000057 0.000000340 13 6 0.000000090 0.000000511 0.000000177 14 6 -0.000000103 0.000000611 0.000000077 15 6 -0.000000530 0.000000740 -0.000000064 16 6 0.000000045 0.000000238 0.000000109 17 6 0.000000038 0.000000190 -0.000000076 18 6 -0.000000153 -0.000000153 -0.000000211 19 6 -0.000000497 -0.000001670 -0.000001042 20 6 -0.000000273 -0.000000470 -0.000000361 21 6 -0.000000062 -0.000000757 -0.000000378 22 6 0.000000109 -0.000001190 -0.000000622 23 6 -0.000000461 -0.000001245 -0.000000730 24 6 -0.000000516 -0.000001156 -0.000000636 25 6 -0.000000295 -0.000000797 -0.000000504 26 6 -0.000000001 0.000000531 0.000000307 27 6 -0.000000050 0.000000396 -0.000000017 28 6 -0.000000208 0.000000633 0.000000144 29 6 -0.000000019 0.000000998 0.000000372 30 6 0.000000196 0.000001109 0.000000473 31 6 0.000000065 0.000000981 0.000000426 32 1 0.000000907 -0.000001003 0.000000246 33 1 0.000000790 0.000000268 0.000000672 34 1 -0.000000226 -0.000000194 0.000000067 35 1 -0.000000040 0.000000923 0.000000317 36 1 0.000000016 0.000000132 0.000000043 37 1 0.000000032 -0.000000526 -0.000000183 38 1 -0.000000047 -0.000001234 -0.000000577 39 1 -0.000000624 -0.000001290 -0.000000899 40 1 -0.000000503 -0.000000614 -0.000000604 41 1 -0.000000247 0.000000147 -0.000000121 42 1 -0.000000045 0.000001130 0.000000432 43 1 0.000000247 0.000001392 0.000000738 44 1 0.000000566 0.000000446 0.000000529 45 1 0.000000449 0.000000036 0.000000380 46 1 -0.000000682 0.000000550 -0.000000287 47 1 -0.000000707 0.000000961 -0.000000116 48 1 -0.000000568 0.000001009 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 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 0.000000289 RMS 0.000000055 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= -5.46D-12 DEPred=-2.24D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 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 0.00324 0.00411 0.00659 Eigenvalues --- 0.00808 0.00961 0.01129 0.01398 0.01637 Eigenvalues --- 0.01807 0.01925 0.02050 0.02076 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 --- 0.02249 0.02262 0.02273 0.02297 0.02423 Eigenvalues --- 0.02499 0.02528 0.03254 0.04661 0.04687 Eigenvalues --- 0.04949 0.05135 0.05475 0.05554 0.05596 Eigenvalues --- 0.05824 0.05975 0.06754 0.06889 0.07351 Eigenvalues --- 0.07450 0.08576 0.08611 0.09834 0.12760 Eigenvalues --- 0.15075 0.15607 0.15791 0.15851 0.15963 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16083 0.16176 0.16876 0.18382 Eigenvalues --- 0.19036 0.19428 0.20848 0.22020 0.22164 Eigenvalues --- 0.22424 0.22949 0.23281 0.23413 0.23993 Eigenvalues --- 0.24442 0.24667 0.24846 0.24933 0.25009 Eigenvalues --- 0.25146 0.25347 0.25815 0.26112 0.27343 Eigenvalues --- 0.27801 0.29554 0.29830 0.30649 0.31456 Eigenvalues --- 0.32865 0.33650 0.34455 0.34507 0.34541 Eigenvalues --- 0.34650 0.34692 0.34820 0.35338 0.35419 Eigenvalues --- 0.35424 0.35469 0.35494 0.35496 0.35669 Eigenvalues --- 0.35805 0.35966 0.36047 0.36643 0.36919 Eigenvalues --- 0.40313 0.40379 0.41098 0.42036 0.42459 Eigenvalues --- 0.42998 0.44592 0.45512 0.46025 0.46742 Eigenvalues --- 0.46853 0.46963 0.47591 0.47792 0.48097 Eigenvalues --- 0.48445 0.49103 0.49404 0.51129 0.51830 Eigenvalues --- 0.52591 0.53978 0.54375 0.56534 0.59608 Eigenvalues --- 0.63133 0.68230 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.34082100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79738975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.067941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976601 6.695385 2 9 0 -1.994763 10.815130 2.800210 3 9 0 2.386999 9.360157 -0.036055 4 8 0 1.081038 8.426393 4.479609 5 7 0 1.111819 11.204077 5.090521 6 7 0 2.122455 10.931592 5.940775 7 7 0 2.691242 12.623086 4.552823 8 7 0 -0.489714 7.380866 6.490452 9 7 0 3.765520 4.212392 11.970407 10 6 0 3.042672 11.807304 5.578968 11 6 0 1.467947 12.209525 4.271988 12 6 0 -0.110354 10.433925 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352895 8.342837 4.379033 15 6 0 -1.366123 7.118932 3.456148 16 6 0 -1.476021 7.894189 5.808471 17 6 0 -2.183963 7.277349 8.050511 18 6 0 -0.864689 7.031795 7.769184 19 6 0 2.980423 4.692460 11.260118 20 6 0 0.122880 6.437197 8.679384 21 6 0 -0.115376 6.360321 10.059257 22 6 0 0.815472 5.786682 10.908697 23 6 0 2.015178 5.282157 10.387290 24 6 0 2.268692 5.360174 9.011599 25 6 0 1.328060 5.933177 8.170880 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289439 1.978299 28 6 0 1.299923 9.719925 0.665796 29 6 0 0.336117 10.505735 0.054417 30 6 0 -0.782373 10.869074 0.796880 31 6 0 -0.895017 10.438603 2.108456 32 1 0 4.000056 11.862255 6.079870 33 1 0 0.813310 12.606023 3.508345 34 1 0 0.898010 7.979853 5.329452 35 1 0 -2.211512 8.977294 4.142464 36 1 0 -2.733958 7.069993 8.957304 37 1 0 -1.029261 6.767011 10.479611 38 1 0 0.623756 5.734178 11.974944 39 1 0 3.197077 4.969535 8.608859 40 1 0 1.518913 5.987280 7.104949 41 1 0 1.958307 8.675429 2.423414 42 1 0 0.459686 10.823451 -0.974739 43 1 0 -1.569164 11.481955 0.371108 44 1 0 -0.941533 11.084417 4.839194 45 1 0 -0.251352 10.109623 6.148703 46 1 0 -0.485227 6.498881 3.638138 47 1 0 -2.260577 6.517136 3.635739 48 1 0 -1.365654 7.427276 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879131 5.595347 2.844237 0.000000 6 N 5.931137 5.179594 6.185619 3.081489 1.348542 7 N 7.626773 5.319680 5.638889 4.495592 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375117 9 N 9.342812 12.683435 13.136016 9.004238 10.161624 10 C 7.211562 5.837949 6.160107 4.060437 2.081023 11 C 6.590673 4.012584 5.246217 3.808529 1.344526 12 C 4.083916 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519681 4.973116 5.919705 18 C 2.540641 6.346763 8.770205 4.068423 5.337579 19 C 8.183174 11.567611 12.236955 7.970272 9.162792 20 C 3.979680 7.629901 9.467249 4.744795 6.048229 21 C 4.695256 8.721879 10.824796 6.068981 7.046723 22 C 6.069253 9.946370 11.620112 6.954982 7.955322 23 C 6.759235 10.210642 11.198859 6.757184 7.996308 24 C 6.292591 9.301341 9.893124 5.599210 7.131929 25 C 4.977814 7.982401 8.956524 4.461237 6.108826 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704843 31 C 5.602149 1.352677 4.066154 3.684582 3.675058 32 H 7.998877 6.913067 6.801984 4.783999 3.123128 33 H 6.772040 3.405000 5.057165 4.299342 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036868 6.843439 37 H 4.419115 8.734567 11.356692 6.573198 7.301647 38 H 6.765922 10.809647 12.669682 7.977292 8.806434 39 H 7.118195 9.739948 9.729764 5.786034 7.456307 40 H 4.921994 7.361035 7.945049 3.610183 5.607015 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364164 2.554668 4.507664 5.765397 5.434864 44 H 4.146843 2.310685 6.149817 3.359343 2.072134 45 H 3.494245 3.840525 6.765636 2.719265 2.043480 46 H 4.204420 4.648745 5.471405 2.622320 5.176759 47 H 3.462219 4.386516 6.569993 3.940022 5.954566 48 H 4.608833 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430688 0.000000 9 N 9.176261 11.265629 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952672 0.000000 11 C 2.201441 1.321495 5.663035 11.335724 2.085602 12 C 2.431677 3.599826 3.369522 10.035445 3.470145 13 C 3.293655 4.409073 2.965408 10.001795 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734102 6.925360 3.169180 10.357333 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036065 2.305424 7.756023 7.344843 18 C 5.241615 7.365606 1.377539 6.858435 6.547519 19 C 8.243682 10.390681 6.482214 1.162477 9.104963 20 C 5.630086 7.867033 2.461139 5.389751 6.853890 21 C 6.547236 8.798872 3.730685 4.829850 7.727605 22 C 7.270389 9.521137 4.875020 3.508333 8.343519 23 C 7.190210 9.401452 5.085707 2.591207 8.170266 24 C 6.363336 8.532826 4.248315 3.508909 7.344895 25 C 5.530695 7.726803 2.867742 4.831016 6.645545 26 C 4.018172 4.363533 4.421577 11.335378 4.647602 27 C 4.390444 4.473142 5.177655 11.501120 4.770115 28 C 5.474495 5.047088 6.526915 12.814302 5.615477 29 C 6.166163 5.501404 7.202037 13.905315 6.288099 30 C 5.907757 5.408296 6.683562 13.778333 6.195128 31 C 4.902534 4.858822 5.358723 12.559633 5.424314 32 H 2.100207 2.150286 6.356844 9.657838 1.081900 33 H 3.230216 2.148920 6.155737 12.279051 3.145710 34 H 3.253574 5.037702 1.905908 8.155897 4.394452 35 H 5.082959 6.123495 3.320574 10.941019 6.138318 36 H 6.898996 8.925754 3.349423 7.712839 8.199068 37 H 6.919399 9.124832 4.072016 5.633691 8.124130 38 H 8.103728 10.335349 5.833614 3.490921 9.145629 39 H 6.619638 8.676643 4.888210 3.492334 7.480585 40 H 5.115250 7.205666 2.520768 5.645366 6.206701 41 H 4.181990 4.544840 4.920314 10.692511 4.576243 42 H 7.113425 6.226754 8.275374 14.906758 7.112725 43 H 6.704636 6.077827 7.445167 14.691805 6.963956 44 H 3.259580 3.955574 4.080083 10.965185 4.116275 45 H 2.520680 4.186070 2.760384 9.208953 3.749308 46 H 5.634808 6.959345 2.985567 9.629309 6.662750 47 H 6.634123 7.914808 3.468627 10.540037 7.738635 48 H 6.076923 6.932239 4.175812 11.318469 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965562 2.519001 1.503242 2.479219 17 C 7.206944 4.782684 4.811626 3.912249 4.669275 18 C 6.669368 4.379713 4.263887 3.667465 4.342961 19 C 10.374383 8.959084 8.918763 8.913598 9.256467 20 C 7.386076 5.359532 5.276004 4.929745 5.473946 21 C 8.379295 6.405325 6.522831 6.142211 6.763202 22 C 9.258755 7.483793 7.588417 7.339772 7.878752 23 C 9.256609 7.670925 7.620006 7.537296 7.927652 24 C 8.367719 6.824736 6.587857 6.593393 6.867907 25 C 7.390093 5.626447 5.332703 5.231834 5.558177 26 C 3.299728 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661325 28 C 4.385313 4.722784 3.806957 4.766755 4.653927 29 C 4.687414 5.081933 4.350877 5.121835 5.093116 30 C 4.351681 4.392881 3.848360 4.420316 4.634225 31 C 3.660688 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081163 2.855929 3.585432 4.860586 5.904305 34 H 4.396952 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125453 5.740513 5.870912 4.948538 5.668870 37 H 8.625056 6.561778 6.816821 6.309121 7.040337 38 H 10.098431 8.346799 8.551271 8.271041 8.857034 39 H 8.614859 7.279931 6.928080 7.069146 7.210626 40 H 6.837003 5.136373 4.614058 4.607227 4.787255 41 H 4.018397 3.823965 2.724617 3.859938 3.813273 42 H 5.519595 6.129934 5.434742 6.172663 6.057210 43 H 4.997026 5.073687 4.697672 5.095518 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220159 2.782993 2.168398 1.092503 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749223 10.281072 6.755797 27 C 4.868264 7.229989 6.544776 10.512211 7.359941 28 C 6.122605 8.522773 7.897450 11.846483 8.739527 29 C 6.573671 8.983919 8.545632 12.897839 9.538790 30 C 5.869168 8.214628 7.958927 12.719613 9.088173 31 C 4.527882 6.852950 6.606898 11.479987 7.760441 32 H 6.768060 7.946501 7.060657 8.903965 7.156900 33 H 5.721276 7.616409 7.214046 11.287642 8.079032 34 H 2.423391 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622204 13.915276 10.609182 43 H 6.515033 8.776669 8.662087 13.614938 9.866106 44 H 3.376793 5.133221 5.001449 9.872544 6.121821 45 H 2.554158 3.920923 3.532020 8.118903 4.475612 46 H 2.763857 4.791738 4.182527 8.565540 5.078165 47 H 2.689344 4.480403 4.393034 9.430201 5.579033 48 H 3.434342 5.703702 5.399234 10.233817 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070178 9.021978 7.912647 6.702643 27 C 8.693307 9.599903 9.351899 8.128961 7.045064 28 C 10.076067 10.982810 10.710408 9.465642 8.406340 29 C 10.839056 11.845448 11.699285 10.509175 9.368523 30 C 10.323050 11.429464 11.446218 10.350777 9.121014 31 C 8.969696 10.100018 10.178274 9.135254 7.873622 32 H 7.939999 8.388786 8.111184 7.339599 6.831242 33 H 9.098665 10.063232 10.119456 9.214460 8.156659 34 H 5.101068 5.995397 5.840150 4.722255 3.528108 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928294 4.248915 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244148 9.036091 8.656838 7.381831 6.399260 42 H 11.916345 12.911687 12.736608 11.525920 10.407267 43 H 11.054631 12.213247 12.312957 11.263366 10.000965 44 H 7.088630 8.245722 8.555100 7.776983 6.541136 45 H 5.419242 6.517934 6.812283 6.091310 4.901678 46 H 6.433254 7.420247 7.299554 6.144494 4.914650 47 H 6.774073 7.930420 8.086452 7.124094 5.812644 48 H 7.825999 8.928268 8.927693 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600418 6.418138 7.181273 7.195000 33 H 3.148047 3.671404 4.080005 4.070447 3.593777 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335438 9.139999 10.509794 11.159165 10.518705 38 H 10.049591 10.624887 12.010005 12.843265 12.381174 39 H 8.134137 8.165343 9.447627 10.583623 10.567289 40 H 5.881404 6.107212 7.446025 8.457271 8.301781 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651466 4.732516 5.438064 5.221076 47 H 4.004030 4.723070 5.635209 5.956308 5.402182 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025819 4.972429 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850857 8.751706 8.539432 5.213478 5.205135 37 H 9.141927 8.403170 9.278344 5.631119 6.814873 38 H 11.035664 9.149024 10.906030 7.020032 8.938920 39 H 9.429272 7.385807 9.487546 5.010213 8.078592 40 H 7.113809 6.459272 7.565791 2.740120 5.624284 41 H 3.368893 5.262534 4.235287 3.170663 4.520359 42 H 3.389605 7.961208 4.837421 6.929718 6.060475 43 H 2.135752 7.984410 4.096579 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786425 2.555020 3.024796 46 H 4.246088 7.405781 6.245016 2.639539 3.062179 47 H 4.424393 8.587177 6.821991 3.871031 2.512281 48 H 3.062548 7.870446 5.725250 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801700 10.082842 7.316278 5.416270 42 H 11.087528 12.242295 13.914809 11.558849 9.475857 43 H 9.723421 11.167095 13.133730 11.532094 9.223464 44 H 6.023888 7.103660 9.055061 8.290371 6.096577 45 H 4.826067 5.525844 7.338625 6.660670 4.587151 46 H 5.803145 6.868305 8.444937 6.372309 4.036965 47 H 5.371108 6.958244 8.858598 7.544070 5.157588 48 H 6.700434 8.105746 9.917381 8.081586 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772397 0.000000 46 H 3.490526 6.393231 6.056355 4.762131 4.403986 47 H 4.891517 6.870275 5.982081 4.903900 4.822649 48 H 3.550611 5.129083 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600071893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000048 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2741 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2811 2689. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000268 0.000000531 0.000000198 2 9 0.000000383 0.000001042 0.000000593 3 9 -0.000000231 0.000000460 -0.000000120 4 8 -0.000000141 -0.000000064 0.000000001 5 7 0.000000609 -0.000000020 0.000000392 6 7 0.000000619 -0.000000507 0.000000284 7 7 0.000000988 -0.000000436 0.000000528 8 7 -0.000000294 0.000000196 -0.000000678 9 7 -0.000000466 -0.000002032 -0.000001134 10 6 0.000000880 -0.000000678 0.000000358 11 6 0.000000691 -0.000000188 0.000000532 12 6 0.000000439 0.000000200 0.000000395 13 6 -0.000000009 0.000000332 0.000000040 14 6 -0.000000266 0.000000490 0.000000287 15 6 -0.000000537 0.000000870 -0.000000074 16 6 -0.000000130 0.000000505 0.000000046 17 6 -0.000000382 0.000000230 0.000000074 18 6 -0.000000112 -0.000000170 0.000000074 19 6 -0.000000482 -0.000001645 -0.000001025 20 6 -0.000000049 -0.000000635 -0.000000299 21 6 -0.000000150 -0.000000709 -0.000000276 22 6 -0.000000197 -0.000001132 -0.000000564 23 6 -0.000000164 -0.000001419 -0.000000651 24 6 -0.000000431 -0.000001089 -0.000000717 25 6 -0.000000381 -0.000000710 -0.000000641 26 6 0.000000070 0.000000590 0.000000096 27 6 -0.000000322 0.000000464 0.000000213 28 6 -0.000000176 0.000000600 0.000000238 29 6 0.000000004 0.000000997 0.000000262 30 6 0.000000017 0.000001148 0.000000670 31 6 0.000000268 0.000000802 0.000000589 32 1 0.000000875 -0.000001029 0.000000253 33 1 0.000000864 0.000000237 0.000000713 34 1 -0.000000064 -0.000000093 -0.000000203 35 1 0.000000047 0.000000820 0.000000346 36 1 -0.000000060 0.000000092 0.000000076 37 1 0.000000037 -0.000000620 -0.000000198 38 1 -0.000000104 -0.000001280 -0.000000526 39 1 -0.000000567 -0.000001258 -0.000000941 40 1 -0.000000458 -0.000000565 -0.000000570 41 1 -0.000000274 0.000000167 -0.000000154 42 1 -0.000000044 0.000001152 0.000000361 43 1 0.000000233 0.000001419 0.000000686 44 1 0.000000620 0.000000420 0.000000644 45 1 0.000000482 0.000000056 0.000000303 46 1 -0.000000698 0.000000540 -0.000000310 47 1 -0.000000641 0.000000978 -0.000000138 48 1 -0.000000564 0.000000940 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 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 0.000000403 RMS 0.000000071 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= 1.27D-11 DEPred=-2.07D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 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 --- 0.00176 0.00303 0.00324 0.00416 0.00679 Eigenvalues --- 0.00807 0.00954 0.01114 0.01404 0.01637 Eigenvalues --- 0.01807 0.01925 0.02047 0.02076 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02189 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02248 0.02262 0.02273 0.02297 0.02420 Eigenvalues --- 0.02499 0.02526 0.03250 0.04660 0.04687 Eigenvalues --- 0.04897 0.05130 0.05476 0.05556 0.05594 Eigenvalues --- 0.05790 0.05958 0.06757 0.06883 0.07343 Eigenvalues --- 0.07459 0.08551 0.08610 0.09831 0.12769 Eigenvalues --- 0.15131 0.15616 0.15775 0.15832 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16083 0.16179 0.16906 0.18262 Eigenvalues --- 0.19002 0.19415 0.20868 0.22008 0.22076 Eigenvalues --- 0.22388 0.22950 0.23283 0.23412 0.23997 Eigenvalues --- 0.24408 0.24662 0.24857 0.24935 0.25010 Eigenvalues --- 0.25152 0.25344 0.25818 0.26089 0.27365 Eigenvalues --- 0.27810 0.29564 0.29842 0.30654 0.31488 Eigenvalues --- 0.32895 0.33652 0.34446 0.34505 0.34543 Eigenvalues --- 0.34618 0.34692 0.34821 0.35338 0.35419 Eigenvalues --- 0.35423 0.35470 0.35493 0.35496 0.35668 Eigenvalues --- 0.35805 0.35968 0.36030 0.36658 0.36907 Eigenvalues --- 0.40298 0.40377 0.41057 0.42038 0.42460 Eigenvalues --- 0.43040 0.44517 0.45516 0.46102 0.46751 Eigenvalues --- 0.46879 0.46983 0.47592 0.47793 0.48098 Eigenvalues --- 0.48449 0.49090 0.49298 0.51068 0.51802 Eigenvalues --- 0.52595 0.53966 0.54368 0.56554 0.59632 Eigenvalues --- 0.63226 0.68204 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.35619404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76401886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 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0.00667 D84 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11740 -0.00000 0.00000 -0.00000 -0.00000 -3.11741 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D92 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13302 -0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000253 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.289065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976612 6.695393 2 9 0 -1.994762 10.815138 2.800209 3 9 0 2.386983 9.360129 -0.036063 4 8 0 1.081036 8.426401 4.479612 5 7 0 1.111830 11.204080 5.090514 6 7 0 2.122454 10.931603 5.940784 7 7 0 2.691274 12.623062 4.552804 8 7 0 -0.489715 7.380881 6.490460 9 7 0 3.765523 4.212388 11.970404 10 6 0 3.042683 11.807298 5.578971 11 6 0 1.467979 12.209507 4.271963 12 6 0 -0.110350 10.433939 5.116185 13 6 0 -0.055258 9.193689 4.184245 14 6 0 -1.352898 8.342850 4.379042 15 6 0 -1.366133 7.118942 3.456160 16 6 0 -1.476022 7.894205 5.808481 17 6 0 -2.183965 7.277354 8.050517 18 6 0 -0.864690 7.031802 7.769191 19 6 0 2.980425 4.692457 11.260116 20 6 0 0.122879 6.437199 8.679388 21 6 0 -0.115410 6.360248 10.059252 22 6 0 0.815439 5.786607 10.908689 23 6 0 2.015180 5.282156 10.387290 24 6 0 2.268725 5.360246 9.011609 25 6 0 1.328091 5.933249 8.170893 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185370 9.289429 1.978295 28 6 0 1.299911 9.719907 0.665789 29 6 0 0.336106 10.505717 0.054409 30 6 0 -0.782379 10.869066 0.796874 31 6 0 -0.895020 10.438603 2.108454 32 1 0 4.000063 11.862251 6.079883 33 1 0 0.813355 12.605994 3.508302 34 1 0 0.898009 7.979864 5.329455 35 1 0 -2.211514 8.977309 4.142474 36 1 0 -2.733963 7.069997 8.957309 37 1 0 -1.029323 6.766877 10.479602 38 1 0 0.623696 5.734044 11.974929 39 1 0 3.197137 4.969665 8.608875 40 1 0 1.518971 5.987408 7.104969 41 1 0 1.958296 8.675418 2.423412 42 1 0 0.459673 10.823427 -0.974749 43 1 0 -1.569169 11.481948 0.371102 44 1 0 -0.941524 11.084435 4.839186 45 1 0 -0.251349 10.109643 6.148700 46 1 0 -0.485237 6.498890 3.638148 47 1 0 -2.260588 6.517149 3.635757 48 1 0 -1.365668 7.427282 2.407819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710044 5.418596 0.000000 4 O 4.634464 4.241107 4.792563 0.000000 5 N 5.441374 3.879135 5.595352 2.844230 0.000000 6 N 5.931137 5.179599 6.185646 3.081495 1.348542 7 N 7.626783 5.319691 5.638886 4.495574 2.190270 8 N 2.553703 5.260917 7.401913 2.757514 4.375117 9 N 9.342813 12.683440 13.136013 9.004240 10.161630 10 C 7.211564 5.837958 6.160129 4.060433 2.081023 11 C 6.590689 4.012592 5.246200 3.808507 1.344526 12 C 4.083927 3.009994 5.825410 2.419676 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874923 2.437443 3.842878 15 C 3.712542 3.806220 5.595035 2.957285 5.049729 16 C 1.734629 4.225002 7.157544 2.930472 4.262362 17 C 1.713050 6.333834 9.519680 4.973119 5.919719 18 C 2.540641 6.346769 8.770204 4.068426 5.337588 19 C 8.183176 11.567616 12.236952 7.970274 9.162798 20 C 3.979681 7.629908 9.467247 4.744798 6.048239 21 C 4.695255 8.721910 10.824816 6.069008 7.046785 22 C 6.069253 9.946396 11.620129 6.955005 7.955377 23 C 6.759237 10.210648 11.198857 6.757187 7.996316 24 C 6.292595 9.301326 9.893100 5.599189 7.131885 25 C 4.977817 7.982383 8.956499 4.461211 6.108777 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418398 3.621681 2.346596 2.648072 3.654751 28 C 7.588169 4.075556 1.343042 4.033151 4.670796 29 C 7.835366 3.614983 2.350884 4.945795 5.143132 30 C 6.922457 2.342249 3.607705 4.795986 4.704849 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913077 6.802017 4.783999 3.123128 33 H 6.772062 3.405008 5.057122 4.299313 2.134911 34 H 4.096911 4.775353 5.736808 0.977307 3.240121 35 H 2.843547 2.286105 6.225183 3.355301 4.111193 36 H 2.447724 7.244472 10.599506 6.036872 6.843455 37 H 4.419112 8.734618 11.356730 6.573242 7.301751 38 H 6.765920 10.809687 12.669712 7.977326 8.806517 39 H 7.118199 9.739916 9.729721 5.785994 7.456226 40 H 4.922000 7.360995 7.945000 3.610121 5.606911 41 H 6.555300 4.510770 2.588748 2.249345 3.771481 42 H 8.869065 4.502735 2.595554 5.990148 6.112087 43 H 7.364167 2.554668 4.507665 5.765397 5.434870 44 H 4.146861 2.310684 6.149817 3.359343 2.072135 45 H 3.494255 3.840521 6.765638 2.719265 2.043479 46 H 4.204414 4.648743 5.471395 2.622322 5.176756 47 H 3.462208 4.386515 6.569986 3.940023 5.954565 48 H 4.608827 3.468039 4.877586 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430681 0.000000 9 N 9.176264 11.265621 7.627331 0.000000 10 C 1.320823 1.357194 5.736011 9.952666 0.000000 11 C 2.201441 1.321496 5.663031 11.335723 2.085602 12 C 2.431676 3.599827 3.369527 10.035457 3.470145 13 C 3.293661 4.409067 2.965410 10.001799 4.286427 14 C 4.606382 5.891157 2.475592 10.044288 5.723929 15 C 5.734106 6.925353 3.169179 10.357330 6.776774 16 C 4.710872 6.426909 1.304377 8.888130 5.981945 17 C 6.029076 8.036078 2.305425 7.756025 7.344848 18 C 5.241617 7.365610 1.377540 6.858437 6.547519 19 C 8.243685 10.390675 6.482215 1.162477 9.104958 20 C 5.630090 7.867035 2.461140 5.389752 6.853890 21 C 6.547296 8.798936 3.730693 4.829849 7.727666 22 C 7.270443 9.521194 4.875026 3.508333 8.343574 23 C 7.190214 9.401448 5.085708 2.591206 8.170262 24 C 6.363283 8.532759 4.248311 3.508909 7.344828 25 C 5.530636 7.726734 2.867736 4.831016 6.645475 26 C 4.018186 4.363532 4.421577 11.335381 4.647613 27 C 4.390465 4.473137 5.177654 11.501120 4.770130 28 C 5.474519 5.047087 6.526913 12.814301 5.615498 29 C 6.166184 5.501411 7.202037 13.905316 6.288120 30 C 5.907772 5.408306 6.683562 13.778335 6.195145 31 C 4.902546 4.858828 5.358723 12.559636 5.424327 32 H 2.100207 2.150286 6.356835 9.657828 1.081900 33 H 3.230216 2.148920 6.155734 12.279050 3.145710 34 H 3.253575 5.037685 1.905909 8.155900 4.394444 35 H 5.082958 6.123497 3.320574 10.941020 6.138319 36 H 6.899000 8.925771 3.349424 7.712845 8.199075 37 H 6.919501 9.124947 4.072030 5.633689 8.124239 38 H 8.103813 10.335442 5.833623 3.490921 9.145720 39 H 6.619543 8.676525 4.888202 3.492336 7.480468 40 H 5.115132 7.205535 2.520754 5.645365 6.206568 41 H 4.182012 4.544828 4.920312 10.692510 4.576256 42 H 7.113448 6.226762 8.275373 14.906758 7.112748 43 H 6.704650 6.077841 7.445168 14.691809 6.963974 44 H 3.259576 3.955579 4.080092 10.965199 4.116275 45 H 2.520672 4.186070 2.760391 9.208969 3.749303 46 H 5.634814 6.959332 2.985567 9.629306 6.662748 47 H 6.634125 7.914802 3.468624 10.540032 7.738634 48 H 6.076932 6.932233 4.175812 11.318467 6.976697 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563887 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503242 2.479218 17 C 7.206962 4.782700 4.811632 3.912248 4.669268 18 C 6.669377 4.379727 4.263892 3.667466 4.342957 19 C 10.374383 8.959096 8.918767 8.913599 9.256464 20 C 7.386083 5.359547 5.276010 4.929746 5.473942 21 C 8.379359 6.405380 6.522860 6.142220 6.763190 22 C 9.258811 7.483841 7.588443 7.339779 7.878741 23 C 9.256611 7.670939 7.620011 7.537297 7.927649 24 C 8.367665 6.824712 6.587839 6.593388 6.867912 25 C 7.390036 5.626416 5.332680 5.231827 5.558185 26 C 3.299718 2.514494 1.523586 2.534746 2.994845 27 C 3.723927 3.582617 2.532694 3.619724 3.661320 28 C 4.385299 4.722785 3.806957 4.766753 4.653921 29 C 4.687407 5.081933 4.350877 5.121834 5.093110 30 C 4.351681 4.392881 3.848360 4.420315 4.634220 31 C 3.660688 3.108404 2.562015 3.123684 3.613642 32 H 3.130593 4.456936 5.211553 6.628215 7.627513 33 H 1.081162 2.855931 3.585417 4.860580 5.904289 34 H 4.396935 2.661721 1.921873 2.470147 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125475 5.740530 5.870917 4.948537 5.668862 37 H 8.625167 6.561866 6.816871 6.309138 7.040321 38 H 10.098520 8.346868 8.551308 8.271051 8.857019 39 H 8.614761 7.279879 6.928044 7.069136 7.210637 40 H 6.836888 5.136300 4.614007 4.607213 4.787274 41 H 4.018375 3.823966 2.724617 3.859935 3.813268 42 H 5.519590 6.129934 5.434742 6.172662 6.057205 43 H 4.997032 5.073686 4.697672 5.095517 5.347395 44 H 2.719050 1.091203 2.188455 2.810205 4.221160 45 H 3.299645 1.091392 2.176351 2.732518 4.175740 46 H 6.068601 4.220159 2.782992 2.168398 1.092503 47 H 6.834465 4.707062 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827200 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594643 2.534338 1.468776 4.227275 0.000000 21 C 4.719464 3.025726 2.501356 3.715885 1.402401 22 C 5.975356 4.403169 3.772240 2.451088 2.423364 23 C 6.322720 5.203282 4.267242 1.428730 2.798546 24 C 5.541129 4.942211 3.762445 2.451172 2.423810 25 C 4.158051 3.762399 2.485251 3.716595 1.401810 26 C 3.860725 6.240631 5.749227 10.281074 6.755801 27 C 4.868262 7.229990 6.544777 10.512211 7.359942 28 C 6.122603 8.522774 7.897451 11.846482 8.739528 29 C 6.573670 8.983921 8.545634 12.897840 9.538792 30 C 5.869168 8.214632 7.958930 12.719616 9.088177 31 C 4.527883 6.852955 6.606903 11.479991 7.760446 32 H 6.768053 7.946501 7.060653 8.903955 7.156896 33 H 5.721278 7.616433 7.214058 11.287643 8.079042 34 H 2.423391 4.170883 3.155668 7.093394 3.768646 35 H 2.118877 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603775 2.939255 37 H 4.825948 2.737560 2.728299 4.581539 2.162643 38 H 6.862958 5.066140 4.646257 2.673954 3.406734 39 H 6.183329 5.881620 4.632053 2.674489 3.407300 40 H 3.779780 4.033578 2.685850 4.591078 2.151785 41 H 4.885031 7.125815 6.264829 9.746593 6.893157 42 H 7.638027 10.050815 9.622206 13.915276 10.609184 43 H 6.515034 8.776674 8.662091 13.614941 9.866110 44 H 3.376802 5.133243 5.001467 9.872559 6.121839 45 H 2.554161 3.920941 3.532037 8.118919 4.475631 46 H 2.763856 4.791731 4.182522 8.565536 5.078160 47 H 2.689341 4.480390 4.393026 9.430195 5.579025 48 H 3.434341 5.703695 5.399231 10.233815 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030012 9.070201 9.021981 7.912628 6.702620 27 C 8.693330 9.599924 9.351899 8.128938 7.045039 28 C 10.076090 10.982830 10.710408 9.465620 8.406316 29 C 10.839080 11.845469 11.699287 10.509154 9.368500 30 C 10.323077 11.429488 11.446221 10.350758 9.120993 31 C 8.969725 10.100043 10.178278 9.135237 7.873602 32 H 7.940058 8.388840 8.111175 7.339524 6.831164 33 H 9.098730 10.063288 10.119460 9.214410 8.156606 34 H 5.101093 5.995418 5.840154 4.722236 3.528083 35 H 6.800803 8.069987 8.397430 7.540833 6.166301 36 H 2.928283 4.248909 5.272151 5.287068 4.290796 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244169 9.036110 8.656837 7.381807 6.399233 42 H 11.916369 12.911708 12.736609 11.525900 10.407245 43 H 11.054659 12.213272 12.312961 11.263349 10.000946 44 H 7.088688 8.245773 8.555116 7.776963 6.541111 45 H 5.419304 6.517988 6.812300 6.091288 4.901648 46 H 6.433239 7.420234 7.299551 6.144502 4.914660 47 H 6.774046 7.930395 8.086445 7.124106 5.812660 48 H 7.825991 8.928261 8.927691 7.816105 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380245 2.723147 2.395678 1.385001 32 H 5.617073 5.600440 6.418167 7.181302 7.195022 33 H 3.148022 3.671366 4.079966 4.070418 3.593762 34 H 3.193333 3.609406 4.993902 5.875524 5.631650 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294822 8.306244 9.593928 10.024526 9.210554 37 H 8.335485 9.140041 10.509835 11.159209 10.518752 38 H 10.049627 10.624920 12.010038 12.843300 12.381211 39 H 8.134100 8.165302 9.447586 10.583584 10.567253 40 H 5.881356 6.107161 7.445977 8.457226 8.301738 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051172 45 H 3.459950 4.486556 5.711446 6.135336 5.431459 46 H 3.321363 3.651458 4.732507 5.438056 5.221070 47 H 4.004027 4.723065 5.635204 5.956303 5.402179 48 H 2.662844 3.187456 3.923787 4.232178 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462264 0.000000 33 H 3.094464 4.161885 0.000000 34 H 4.431163 5.025814 4.972409 0.000000 35 H 2.829448 7.117593 4.766483 3.474616 0.000000 36 H 7.850862 8.751707 8.539461 5.213483 5.205134 37 H 9.141976 8.403277 9.278457 5.631159 6.814893 38 H 11.035701 9.149116 10.906119 7.020062 8.938933 39 H 9.429237 7.385677 9.487454 5.010178 8.078580 40 H 7.113765 6.459132 7.565685 2.740059 5.624269 41 H 3.368892 5.262556 4.235246 3.170661 4.520358 42 H 3.389605 7.961240 4.837394 6.929717 6.060475 43 H 2.135752 7.984432 4.096575 6.552620 4.572644 44 H 2.806450 5.153989 2.676937 3.641787 2.557003 45 H 4.104402 4.599007 3.786431 2.555023 3.024792 46 H 4.246084 7.405783 6.244992 2.639541 3.062179 47 H 4.424391 8.587177 6.821980 3.871031 2.512282 48 H 3.062545 7.870455 5.725230 3.737050 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707937 2.456669 0.000000 39 H 6.301646 4.959088 4.305484 0.000000 40 H 4.763466 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801738 10.082872 7.316235 5.416215 42 H 11.087530 12.242338 13.914843 11.558810 9.475813 43 H 9.723426 11.167144 13.133768 11.532060 9.223423 44 H 6.023910 7.103753 9.055132 8.290325 6.096515 45 H 4.826086 5.525942 7.338700 6.660622 4.587080 46 H 5.803137 6.868285 8.444918 6.372325 4.036992 47 H 5.371093 6.958203 8.858563 7.544095 5.157627 48 H 6.700426 8.105735 9.917370 8.081594 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490518 6.393223 6.056349 4.762134 4.403988 47 H 4.891512 6.870270 5.982079 4.903904 4.822648 48 H 3.550609 5.129077 4.542019 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598803217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000055 -0.000008 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2412 2234. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000315 0.000000604 0.000000288 2 9 0.000000282 0.000001060 0.000000651 3 9 -0.000000365 0.000000519 -0.000000021 4 8 -0.000000007 0.000000031 -0.000000484 5 7 0.000000642 -0.000000140 0.000000300 6 7 0.000000745 -0.000000475 0.000000497 7 7 0.000000836 -0.000000389 0.000000386 8 7 -0.000000162 -0.000000085 0.000000289 9 7 -0.000000452 -0.000002026 -0.000001130 10 6 0.000000717 -0.000000905 0.000000276 11 6 0.000000840 0.000000072 0.000000736 12 6 0.000000553 -0.000000052 0.000000292 13 6 0.000000151 0.000000585 0.000000246 14 6 -0.000000061 0.000000538 -0.000000002 15 6 -0.000000532 0.000000740 -0.000000065 16 6 -0.000000042 0.000000301 0.000000103 17 6 0.000000229 0.000000222 -0.000000195 18 6 -0.000000187 -0.000000224 -0.000000109 19 6 -0.000000370 -0.000001750 -0.000000922 20 6 -0.000000357 -0.000000407 -0.000000466 21 6 -0.000000082 -0.000000728 -0.000000479 22 6 0.000000104 -0.000001173 -0.000000619 23 6 -0.000000519 -0.000001217 -0.000000753 24 6 -0.000000541 -0.000001141 -0.000000710 25 6 -0.000000332 -0.000000785 -0.000000476 26 6 -0.000000006 0.000000497 0.000000382 27 6 0.000000092 0.000000359 -0.000000133 28 6 -0.000000283 0.000000682 0.000000125 29 6 0.000000006 0.000000977 0.000000406 30 6 0.000000273 0.000001092 0.000000402 31 6 -0.000000086 0.000001095 0.000000360 32 1 0.000000913 -0.000001003 0.000000247 33 1 0.000000807 0.000000263 0.000000699 34 1 -0.000000322 -0.000000219 0.000000201 35 1 -0.000000066 0.000000974 0.000000302 36 1 0.000000044 0.000000133 0.000000005 37 1 0.000000034 -0.000000520 -0.000000178 38 1 -0.000000045 -0.000001231 -0.000000562 39 1 -0.000000615 -0.000001304 -0.000000899 40 1 -0.000000505 -0.000000630 -0.000000604 41 1 -0.000000247 0.000000145 -0.000000107 42 1 -0.000000052 0.000001120 0.000000470 43 1 0.000000251 0.000001383 0.000000753 44 1 0.000000545 0.000000458 0.000000498 45 1 0.000000435 0.000000027 0.000000435 46 1 -0.000000663 0.000000552 -0.000000278 47 1 -0.000000722 0.000000957 -0.000000112 48 1 -0.000000568 0.000001023 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000083 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= -1.00D-11 DEPred=-3.29D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 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 --- 0.00180 0.00295 0.00324 0.00411 0.00661 Eigenvalues --- 0.00809 0.00961 0.01128 0.01402 0.01638 Eigenvalues --- 0.01807 0.01926 0.02050 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02274 0.02297 0.02423 Eigenvalues --- 0.02499 0.02528 0.03254 0.04664 0.04687 Eigenvalues --- 0.04952 0.05136 0.05475 0.05553 0.05596 Eigenvalues --- 0.05824 0.05978 0.06755 0.06890 0.07363 Eigenvalues --- 0.07451 0.08578 0.08611 0.09832 0.12758 Eigenvalues --- 0.15063 0.15612 0.15791 0.15844 0.15964 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16084 0.16174 0.16880 0.18390 Eigenvalues --- 0.19052 0.19438 0.20861 0.22019 0.22163 Eigenvalues --- 0.22413 0.22956 0.23283 0.23418 0.23990 Eigenvalues --- 0.24447 0.24661 0.24850 0.24938 0.25011 Eigenvalues --- 0.25156 0.25343 0.25817 0.26116 0.27321 Eigenvalues --- 0.27805 0.29561 0.29827 0.30645 0.31458 Eigenvalues --- 0.32868 0.33647 0.34455 0.34506 0.34541 Eigenvalues --- 0.34653 0.34692 0.34820 0.35339 0.35419 Eigenvalues --- 0.35424 0.35467 0.35496 0.35497 0.35671 Eigenvalues --- 0.35808 0.35967 0.36057 0.36645 0.36919 Eigenvalues --- 0.40308 0.40381 0.41056 0.42028 0.42460 Eigenvalues --- 0.42998 0.44611 0.45511 0.46041 0.46746 Eigenvalues --- 0.46853 0.46963 0.47585 0.47810 0.48096 Eigenvalues --- 0.48444 0.49095 0.49413 0.51106 0.51837 Eigenvalues --- 0.52614 0.53978 0.54379 0.56530 0.59614 Eigenvalues --- 0.63146 0.68232 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.06564448D-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= 1.80286270D-03 Quartic linear search produced a step of -0.38936. Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 0.00000 2.55619 R4 2.53798 -0.00000 -0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 -0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A49 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 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 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 0.00000 2.09435 A60 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A63 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 -0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 -0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 -0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00001 3.11756 D3 0.00669 -0.00000 -0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 -0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 -0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 -0.00000 0.00000 -0.00000 -0.82507 D7 -2.92437 -0.00000 -0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 -0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 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0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00081 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 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.116555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976617 6.695393 2 9 0 -1.994764 10.815132 2.800208 3 9 0 2.386992 9.360142 -0.036059 4 8 0 1.081037 8.426398 4.479610 5 7 0 1.111824 11.204079 5.090517 6 7 0 2.122454 10.931599 5.940780 7 7 0 2.691260 12.623072 4.552810 8 7 0 -0.489715 7.380873 6.490457 9 7 0 3.765521 4.212385 11.970403 10 6 0 3.042678 11.807301 5.578968 11 6 0 1.467965 12.209514 4.271972 12 6 0 -0.110352 10.433933 5.116186 13 6 0 -0.055257 9.193685 4.184244 14 6 0 -1.352896 8.342844 4.379039 15 6 0 -1.366128 7.118936 3.456156 16 6 0 -1.476021 7.894199 5.808478 17 6 0 -2.183962 7.277361 8.050518 18 6 0 -0.864689 7.031801 7.769190 19 6 0 2.980424 4.692455 11.260116 20 6 0 0.122879 6.437199 8.679387 21 6 0 -0.115398 6.360273 10.059254 22 6 0 0.815450 5.786631 10.908691 23 6 0 2.015179 5.282154 10.387290 24 6 0 2.268713 5.360219 9.011605 25 6 0 1.328080 5.933224 8.170888 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289433 1.978297 28 6 0 1.299917 9.719915 0.665792 29 6 0 0.336111 10.505724 0.054412 30 6 0 -0.782377 10.869067 0.796876 31 6 0 -0.895019 10.438601 2.108454 32 1 0 4.000059 11.862254 6.079876 33 1 0 0.813334 12.606006 3.508319 34 1 0 0.898009 7.979860 5.329454 35 1 0 -2.211513 8.977302 4.142470 36 1 0 -2.733958 7.070010 8.957312 37 1 0 -1.029301 6.766923 10.479606 38 1 0 0.623717 5.734088 11.974934 39 1 0 3.197115 4.969618 8.608868 40 1 0 1.518950 5.987364 7.104962 41 1 0 1.958302 8.675424 2.423413 42 1 0 0.459679 10.823436 -0.974745 43 1 0 -1.569168 11.481948 0.371103 44 1 0 -0.941529 11.084427 4.839188 45 1 0 -0.251351 10.109634 6.148701 46 1 0 -0.485231 6.498885 3.638146 47 1 0 -2.260582 6.517141 3.635751 48 1 0 -1.365661 7.427278 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879134 5.595349 2.844234 0.000000 6 N 5.931130 5.179598 6.185634 3.081493 1.348542 7 N 7.626772 5.319687 5.638884 4.495581 2.190270 8 N 2.553703 5.260917 7.401915 2.757514 4.375119 9 N 9.342813 12.683439 13.136014 9.004240 10.161630 10 C 7.211557 5.837956 6.160118 4.060435 2.081023 11 C 6.590675 4.012590 5.246205 3.808517 1.344526 12 C 4.083916 3.009996 5.825409 2.419676 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712549 3.806221 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262360 17 C 1.713050 6.333828 9.519681 4.973116 5.919707 18 C 2.540642 6.346766 8.770206 4.068425 5.337583 19 C 8.183175 11.567615 12.236954 7.970273 9.162798 20 C 3.979681 7.629906 9.467249 4.744797 6.048235 21 C 4.695256 8.721900 10.824810 6.068999 7.046764 22 C 6.069253 9.946388 11.620124 6.954997 7.955359 23 C 6.759237 10.210646 11.198858 6.757186 7.996315 24 C 6.292594 9.301331 9.893109 5.599196 7.131902 25 C 4.977817 7.982389 8.956509 4.461219 6.108794 26 C 5.260864 2.372478 3.623988 2.357418 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835365 3.614983 2.350884 4.945795 5.143129 30 C 6.922455 2.342249 3.607705 4.795986 4.704847 31 C 5.602149 1.352677 4.066154 3.684582 3.675061 32 H 7.998870 6.913074 6.802001 4.783999 3.123128 33 H 6.772046 3.405006 5.057138 4.299325 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240123 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244466 10.599507 6.036869 6.843440 37 H 4.419113 8.734602 11.356718 6.573228 7.301716 38 H 6.765921 10.809674 12.669702 7.977314 8.806489 39 H 7.118198 9.739927 9.729737 5.786008 7.456255 40 H 4.921998 7.361008 7.945018 3.610142 5.606947 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112085 43 H 7.364164 2.554668 4.507664 5.765397 5.434869 44 H 4.146846 2.310685 6.149816 3.359343 2.072134 45 H 3.494243 3.840523 6.765637 2.719265 2.043480 46 H 4.204421 4.648743 5.471401 2.622320 5.176757 47 H 3.462219 4.386515 6.569991 3.940022 5.954566 48 H 4.608833 3.468040 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430685 0.000000 9 N 9.176266 11.265628 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952672 0.000000 11 C 2.201441 1.321495 5.663034 11.335726 2.085602 12 C 2.431676 3.599826 3.369526 10.035454 3.470145 13 C 3.293659 4.409068 2.965410 10.001798 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925355 3.169178 10.357329 6.776774 16 C 4.710873 6.426909 1.304377 8.888129 5.981946 17 C 6.029068 8.036067 2.305424 7.756025 7.344840 18 C 5.241615 7.365607 1.377540 6.858436 6.547517 19 C 8.243687 10.390681 6.482214 1.162477 9.104963 20 C 5.630089 7.867035 2.461140 5.389752 6.853891 21 C 6.547277 8.798915 3.730691 4.829849 7.727646 22 C 7.270426 9.521176 4.875024 3.508333 8.343558 23 C 7.190215 9.401452 5.085708 2.591207 8.170266 24 C 6.363303 8.532785 4.248312 3.508909 7.344854 25 C 5.530657 7.726759 2.867737 4.831016 6.645500 26 C 4.018181 4.363531 4.421578 11.335380 4.647608 27 C 4.390456 4.473137 5.177655 11.501120 4.770123 28 C 5.474509 5.047085 6.526915 12.814301 5.615488 29 C 6.166176 5.501407 7.202038 13.905316 6.288110 30 C 5.907767 5.408302 6.683563 13.778335 6.195138 31 C 4.902542 4.858826 5.358724 12.559636 5.424322 32 H 2.100207 2.150286 6.356840 9.657836 1.081900 33 H 3.230217 2.148920 6.155737 12.279053 3.145710 34 H 3.253575 5.037692 1.905909 8.155899 4.394447 35 H 5.082959 6.123496 3.320575 10.941019 6.138318 36 H 6.898990 8.925756 3.349424 7.712844 8.199064 37 H 6.919467 9.124908 4.072026 5.633690 8.124203 38 H 8.103786 10.335412 5.833620 3.490921 9.145691 39 H 6.619578 8.676569 4.888204 3.492335 7.480512 40 H 5.115174 7.205582 2.520758 5.645365 6.206615 41 H 4.182003 4.544830 4.920314 10.692510 4.576249 42 H 7.113439 6.226757 8.275375 14.906758 7.112737 43 H 6.704645 6.077835 7.445168 14.691808 6.963967 44 H 3.259578 3.955577 4.080090 10.965195 4.116275 45 H 2.520675 4.186071 2.760390 9.208964 3.749305 46 H 5.634812 6.959337 2.985565 9.629304 6.662748 47 H 6.634124 7.914804 3.468623 10.540031 7.738633 48 H 6.076928 6.932235 4.175811 11.318465 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965563 2.519002 1.503242 2.479219 17 C 7.206949 4.782688 4.811628 3.912248 4.669273 18 C 6.669372 4.379720 4.263890 3.667465 4.342959 19 C 10.374385 8.959092 8.918766 8.913598 9.256463 20 C 7.386081 5.359541 5.276008 4.929746 5.473942 21 C 8.379337 6.405361 6.522851 6.142217 6.763194 22 C 9.258793 7.483825 7.588434 7.339776 7.878743 23 C 9.256612 7.670935 7.620010 7.537296 7.927649 24 C 8.367685 6.824720 6.587845 6.593389 6.867908 25 C 7.390057 5.626426 5.332688 5.231828 5.558180 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723933 3.582616 2.532694 3.619726 3.661324 28 C 4.385303 4.722784 3.806957 4.766754 4.653925 29 C 4.687409 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108405 2.562015 3.123685 3.613644 32 H 3.130592 4.456936 5.211551 6.628214 7.627511 33 H 1.081162 2.855930 3.585423 4.860582 5.904296 34 H 4.396942 2.661720 1.921873 2.470147 3.062148 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125458 5.740517 5.870913 4.948538 5.668868 37 H 8.625129 6.561836 6.816855 6.309133 7.040327 38 H 10.098491 8.346845 8.551296 8.271048 8.857023 39 H 8.614797 7.279897 6.928056 7.069138 7.210631 40 H 6.836928 5.136325 4.614024 4.607217 4.787265 41 H 4.018382 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057209 43 H 4.997030 5.073687 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068607 4.220158 2.782993 2.168398 1.092503 47 H 6.834468 4.707062 3.511153 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716594 1.401810 26 C 3.860725 6.240628 5.749226 10.281074 6.755800 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122605 8.522773 7.897451 11.846483 8.739528 29 C 6.573671 8.983919 8.545634 12.897840 9.538792 30 C 5.869169 8.214629 7.958929 12.719615 9.088175 31 C 4.527883 6.852951 6.606901 11.479990 7.760445 32 H 6.768055 7.946495 7.060653 8.903963 7.156899 33 H 5.721276 7.616417 7.214051 11.287645 8.079038 34 H 2.423391 4.170880 3.155666 7.093393 3.768644 35 H 2.118878 4.261854 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737564 2.728298 4.581540 2.162643 38 H 6.862956 5.066142 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779781 4.033575 2.685849 4.591078 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893159 42 H 7.638028 10.050814 9.622206 13.915276 10.609183 43 H 6.515034 8.776671 8.662089 13.614941 9.866109 44 H 3.376797 5.133228 5.001459 9.872554 6.121831 45 H 2.554158 3.920927 3.532029 8.118914 4.475623 46 H 2.763857 4.791737 4.182525 8.565535 5.078161 47 H 2.689343 4.480399 4.393029 9.430194 5.579027 48 H 3.434342 5.703700 5.399233 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030003 9.070194 9.021981 7.912635 6.702628 27 C 8.693323 9.599917 9.351900 8.128946 7.045048 28 C 10.076083 10.982824 10.710408 9.465628 8.406325 29 C 10.839072 11.845462 11.699287 10.509161 9.368508 30 C 10.323068 11.429481 11.446220 10.350765 9.121000 31 C 8.969715 10.100035 10.178277 9.135243 7.873608 32 H 7.940040 8.388825 8.111182 7.339553 6.831193 33 H 9.098707 10.063269 10.119460 9.214429 8.156625 34 H 5.101084 5.995411 5.840153 4.722243 3.528091 35 H 6.800800 8.069984 8.397429 7.540835 6.166302 36 H 2.928286 4.248910 5.272150 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244163 9.036104 8.656838 7.381816 6.399243 42 H 11.916362 12.911702 12.736609 11.525907 10.407253 43 H 11.054650 12.213264 12.312960 11.263355 10.000952 44 H 7.088668 8.245756 8.555111 7.776970 6.541119 45 H 5.419282 6.517970 6.812295 6.091296 4.901658 46 H 6.433244 7.420237 7.299550 6.144496 4.914654 47 H 6.774054 7.930402 8.086445 7.124099 5.812652 48 H 7.825993 8.928262 8.927690 7.816102 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418153 7.181289 7.195012 33 H 3.148033 3.671381 4.079981 4.070430 3.593769 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335470 9.140027 10.509822 11.159195 10.518737 38 H 10.049615 10.624909 12.010027 12.843289 12.381199 39 H 8.134113 8.165316 9.447600 10.583598 10.567265 40 H 5.881372 6.107179 7.445994 8.457242 8.301752 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051173 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723069 5.635208 5.956307 5.402182 48 H 2.662845 3.187459 3.923791 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025816 4.972417 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850858 8.751698 8.539442 5.213479 5.205134 37 H 9.141960 8.403242 9.278418 5.631146 6.814887 38 H 11.035689 9.149088 10.906089 7.020052 8.938929 39 H 9.429249 7.385726 9.487489 5.010190 8.078583 40 H 7.113779 6.459182 7.565722 2.740079 5.624273 41 H 3.368893 5.262545 4.235262 3.170663 4.520359 42 H 3.389605 7.961226 4.837405 6.929718 6.060476 43 H 2.135752 7.984423 4.096578 6.552620 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555022 3.024794 46 H 4.246086 7.405781 6.245002 2.639539 3.062179 47 H 4.424392 8.587177 6.821984 3.871030 2.512282 48 H 3.062547 7.870451 5.725239 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305483 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801726 10.082863 7.316250 5.416234 42 H 11.087528 12.242324 13.914832 11.558823 9.475828 43 H 9.723422 11.167128 13.133756 11.532072 9.223437 44 H 6.023894 7.103721 9.055108 8.290341 6.096535 45 H 4.826070 5.525908 7.338674 6.660639 4.587103 46 H 5.803144 6.868292 8.444923 6.372317 4.036980 47 H 5.371104 6.958217 8.858573 7.544082 5.157611 48 H 6.700432 8.105739 9.917373 8.081589 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762132 4.403986 47 H 4.891516 6.870274 5.982081 4.903902 4.822648 48 H 3.550612 5.129081 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600161214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000043 0.000000595 0.000000254 2 9 0.000000308 0.000001070 0.000000647 3 9 -0.000000313 0.000000485 -0.000000049 4 8 -0.000000110 -0.000000027 -0.000000092 5 7 0.000000598 -0.000000196 0.000000432 6 7 0.000000651 -0.000000510 0.000000246 7 7 0.000000997 -0.000000445 0.000000566 8 7 -0.000000176 0.000000050 -0.000000124 9 7 -0.000000462 -0.000002031 -0.000001128 10 6 0.000000830 -0.000000665 0.000000294 11 6 0.000000794 -0.000000043 0.000000583 12 6 0.000000448 0.000000203 0.000000400 13 6 0.000000058 0.000000310 0.000000166 14 6 -0.000000169 0.000000615 0.000000093 15 6 -0.000000539 0.000000800 -0.000000085 16 6 -0.000000063 0.000000367 0.000000086 17 6 -0.000000102 0.000000120 0.000000015 18 6 -0.000000149 -0.000000083 -0.000000202 19 6 -0.000000307 -0.000001766 -0.000000877 20 6 -0.000000191 -0.000000559 -0.000000323 21 6 -0.000000112 -0.000000670 -0.000000388 22 6 -0.000000237 -0.000001088 -0.000000519 23 6 -0.000000332 -0.000001317 -0.000000737 24 6 -0.000000430 -0.000001112 -0.000000855 25 6 -0.000000448 -0.000000751 -0.000000603 26 6 0.000000006 0.000000570 0.000000222 27 6 -0.000000142 0.000000424 0.000000059 28 6 -0.000000180 0.000000640 0.000000131 29 6 -0.000000024 0.000000981 0.000000365 30 6 0.000000138 0.000001126 0.000000539 31 6 0.000000168 0.000000905 0.000000453 32 1 0.000000875 -0.000001028 0.000000249 33 1 0.000000811 0.000000242 0.000000680 34 1 -0.000000143 -0.000000120 -0.000000149 35 1 -0.000000021 0.000000875 0.000000326 36 1 -0.000000018 0.000000119 0.000000016 37 1 0.000000069 -0.000000582 -0.000000193 38 1 -0.000000064 -0.000001263 -0.000000513 39 1 -0.000000561 -0.000001296 -0.000000921 40 1 -0.000000472 -0.000000592 -0.000000553 41 1 -0.000000256 0.000000146 -0.000000126 42 1 -0.000000047 0.000001140 0.000000405 43 1 0.000000245 0.000001402 0.000000722 44 1 0.000000571 0.000000426 0.000000580 45 1 0.000000459 0.000000038 0.000000349 46 1 -0.000000676 0.000000536 -0.000000286 47 1 -0.000000675 0.000000981 -0.000000116 48 1 -0.000000565 0.000000981 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 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 0.000000106 RMS 0.000000016 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= -3.46D-11 DEPred=-2.12D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 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 0.00295 0.00324 0.00413 0.00672 Eigenvalues --- 0.00809 0.00958 0.01125 0.01403 0.01638 Eigenvalues --- 0.01807 0.01926 0.02049 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02273 0.02297 0.02422 Eigenvalues --- 0.02499 0.02526 0.03251 0.04662 0.04688 Eigenvalues --- 0.04925 0.05133 0.05475 0.05554 0.05596 Eigenvalues --- 0.05817 0.05965 0.06756 0.06889 0.07355 Eigenvalues --- 0.07453 0.08569 0.08612 0.09836 0.12767 Eigenvalues --- 0.15096 0.15619 0.15787 0.15840 0.15963 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16084 0.16177 0.16898 0.18336 Eigenvalues --- 0.19030 0.19434 0.20846 0.22016 0.22119 Eigenvalues --- 0.22395 0.22955 0.23281 0.23410 0.23993 Eigenvalues --- 0.24426 0.24660 0.24851 0.24938 0.25011 Eigenvalues --- 0.25156 0.25342 0.25819 0.26107 0.27344 Eigenvalues --- 0.27809 0.29569 0.29842 0.30657 0.31466 Eigenvalues --- 0.32883 0.33650 0.34452 0.34506 0.34541 Eigenvalues --- 0.34637 0.34692 0.34820 0.35338 0.35419 Eigenvalues --- 0.35424 0.35466 0.35494 0.35496 0.35669 Eigenvalues --- 0.35806 0.35968 0.36052 0.36654 0.36905 Eigenvalues --- 0.40294 0.40373 0.41075 0.42045 0.42459 Eigenvalues --- 0.43019 0.44577 0.45515 0.46052 0.46742 Eigenvalues --- 0.46856 0.46968 0.47587 0.47800 0.48097 Eigenvalues --- 0.48447 0.49114 0.49377 0.51108 0.51812 Eigenvalues --- 0.52606 0.53981 0.54371 0.56553 0.59627 Eigenvalues --- 0.63229 0.68215 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.70714665D-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= 1.75692763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 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 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.441707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976603 6.695388 2 9 0 -1.994763 10.815134 2.800210 3 9 0 2.386991 9.360145 -0.036059 4 8 0 1.081036 8.426395 4.479609 5 7 0 1.111825 11.204076 5.090519 6 7 0 2.122456 10.931593 5.940780 7 7 0 2.691261 12.623069 4.552814 8 7 0 -0.489715 7.380874 6.490456 9 7 0 3.765524 4.212397 11.970406 10 6 0 3.042680 11.807295 5.578969 11 6 0 1.467965 12.209514 4.271977 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366130 7.118937 3.456153 16 6 0 -1.476022 7.894196 5.808476 17 6 0 -2.183966 7.277348 8.050513 18 6 0 -0.864691 7.031797 7.769187 19 6 0 2.980426 4.692464 11.260118 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115394 6.360285 10.059254 22 6 0 0.815456 5.786647 10.908693 23 6 0 2.015180 5.282160 10.387291 24 6 0 2.268709 5.360213 9.011605 25 6 0 1.328076 5.933215 8.170887 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895019 10.438604 2.108456 32 1 0 4.000062 11.862246 6.079875 33 1 0 0.813334 12.606008 3.508326 34 1 0 0.898009 7.979858 5.329453 35 1 0 -2.211514 8.977302 4.142470 36 1 0 -2.733962 7.069990 8.957305 37 1 0 -1.029293 6.766944 10.479605 38 1 0 0.623726 5.734114 11.974937 39 1 0 3.197108 4.969604 8.608868 40 1 0 1.518942 5.987345 7.104959 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459680 10.823442 -0.974743 43 1 0 -1.569166 11.481953 0.371106 44 1 0 -0.941528 11.084425 4.839190 45 1 0 -0.251351 10.109631 6.148702 46 1 0 -0.485233 6.498886 3.638141 47 1 0 -2.260584 6.517143 3.635746 48 1 0 -1.365663 7.427281 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441372 3.879134 5.595349 2.844234 0.000000 6 N 5.931139 5.179598 6.185631 3.081492 1.348542 7 N 7.626781 5.319687 5.638884 4.495582 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375115 9 N 9.342813 12.683436 13.136014 9.004238 10.161621 10 C 7.211566 5.837955 6.160115 4.060434 2.081023 11 C 6.590683 4.012590 5.246207 3.808518 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770205 4.068424 5.337583 19 C 8.183175 11.567612 12.236953 7.970271 9.162790 20 C 3.979681 7.629904 9.467248 4.744796 6.048231 21 C 4.695256 8.721894 10.824806 6.068994 7.046751 22 C 6.069253 9.946382 11.620120 6.954992 7.955346 23 C 6.759236 10.210643 11.198858 6.757184 7.996307 24 C 6.292593 9.301332 9.893111 5.599198 7.131902 25 C 4.977816 7.982391 8.956512 4.461222 6.108798 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621681 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607705 4.795986 4.704846 31 C 5.602152 1.352677 4.066154 3.684582 3.675061 32 H 7.998879 6.913073 6.801996 4.783998 3.123128 33 H 6.772053 3.405005 5.057142 4.299328 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240122 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599508 6.036870 6.843448 37 H 4.419113 8.734592 11.356711 6.573220 7.301697 38 H 6.765921 10.809665 12.669697 7.977308 8.806471 39 H 7.118197 9.739931 9.729742 5.786013 7.456261 40 H 4.921997 7.361014 7.945025 3.610150 5.606960 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364167 2.554668 4.507664 5.765397 5.434868 44 H 4.146855 2.310685 6.149816 3.359343 2.072134 45 H 3.494252 3.840523 6.765637 2.719266 2.043480 46 H 4.204416 4.648743 5.471400 2.622320 5.176757 47 H 3.462212 4.386515 6.569990 3.940022 5.954566 48 H 4.608829 3.468039 4.877590 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176255 11.265617 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952661 0.000000 11 C 2.201441 1.321495 5.663031 11.335717 2.085602 12 C 2.431676 3.599826 3.369523 10.035447 3.470145 13 C 3.293658 4.409069 2.965408 10.001795 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169181 10.357334 6.776773 16 C 4.710874 6.426910 1.304377 8.888129 5.981947 17 C 6.029075 8.036072 2.305424 7.756024 7.344847 18 C 5.241615 7.365607 1.377540 6.858436 6.547517 19 C 8.243677 10.390671 6.482215 1.162477 9.104952 20 C 5.630084 7.867031 2.461140 5.389752 6.853886 21 C 6.547263 8.798900 3.730689 4.829850 7.727632 22 C 7.270411 9.521161 4.875023 3.508333 8.343542 23 C 7.190206 9.401444 5.085708 2.591207 8.170257 24 C 6.363303 8.532786 4.248313 3.508909 7.344854 25 C 5.530660 7.726763 2.867739 4.831016 6.645504 26 C 4.018179 4.363531 4.421577 11.335378 4.647606 27 C 4.390454 4.473137 5.177654 11.501119 4.770120 28 C 5.474507 5.047085 6.526914 12.814300 5.615485 29 C 6.166173 5.501405 7.202037 13.905314 6.288108 30 C 5.907765 5.408300 6.683562 13.778332 6.195136 31 C 4.902540 4.858825 5.358723 12.559633 5.424320 32 H 2.100207 2.150286 6.356837 9.657823 1.081900 33 H 3.230217 2.148920 6.155734 12.279045 3.145710 34 H 3.253572 5.037691 1.905908 8.155897 4.394445 35 H 5.082958 6.123495 3.320574 10.941019 6.138318 36 H 6.899000 8.925764 3.349424 7.712842 8.199074 37 H 6.919448 9.124888 4.072023 5.633690 8.124182 38 H 8.103766 10.335391 5.833618 3.490922 9.145670 39 H 6.619583 8.676576 4.888206 3.492335 7.480518 40 H 5.115186 7.205596 2.520762 5.645366 6.206629 41 H 4.182000 4.544830 4.920313 10.692509 4.576247 42 H 7.113436 6.226756 8.275374 14.906757 7.112735 43 H 6.704643 6.077834 7.445167 14.691805 6.963965 44 H 3.259578 3.955577 4.080087 10.965188 4.116275 45 H 2.520676 4.186071 2.760386 9.208957 3.749306 46 H 5.634810 6.959336 2.985569 9.629310 6.662747 47 H 6.634123 7.914804 3.468627 10.540037 7.738633 48 H 6.076927 6.932235 4.175813 11.318470 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206954 4.782693 4.811629 3.912248 4.669271 18 C 6.669371 4.379719 4.263889 3.667465 4.342960 19 C 10.374377 8.959086 8.918764 8.913598 9.256468 20 C 7.386077 5.359537 5.276006 4.929746 5.473945 21 C 8.379324 6.405350 6.522845 6.142216 6.763197 22 C 9.258779 7.483814 7.588429 7.339775 7.878748 23 C 9.256605 7.670929 7.620007 7.537296 7.927653 24 C 8.367687 6.824720 6.587847 6.593390 6.867912 25 C 7.390061 5.626429 5.332690 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582616 2.532694 3.619726 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351681 4.392881 3.848360 4.420316 4.634222 31 C 3.660688 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585425 4.860583 5.904297 34 H 4.396942 2.661719 1.921873 2.470147 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668865 37 H 8.625109 6.561821 6.816846 6.309129 7.040330 38 H 10.098472 8.346831 8.551288 8.271046 8.857028 39 H 8.614804 7.279901 6.928060 7.069141 7.210634 40 H 6.836941 5.136334 4.614031 4.607220 4.787267 41 H 4.018384 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997029 5.073687 4.697672 5.095518 5.347396 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732519 4.175740 46 H 6.068608 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281072 6.755798 27 C 4.868264 7.229990 6.544777 10.512210 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958929 12.719613 9.088174 31 C 4.527883 6.852953 6.606900 11.479988 7.760443 32 H 6.768056 7.946502 7.060654 8.903951 7.156895 33 H 5.721277 7.616422 7.214051 11.287637 8.079034 34 H 2.423391 4.170881 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622205 13.915275 10.609183 43 H 6.515034 8.776672 8.662089 13.614938 9.866108 44 H 3.376798 5.133233 5.001458 9.872548 6.121828 45 H 2.554159 3.920933 3.532028 8.118907 4.475619 46 H 2.763857 4.791735 4.182526 8.565541 5.078164 47 H 2.689343 4.480396 4.393031 9.430201 5.579031 48 H 3.434341 5.703698 5.399234 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021979 7.912637 6.702631 27 C 8.693318 9.599913 9.351898 8.128949 7.045051 28 C 10.076078 10.982819 10.710407 9.465630 8.406328 29 C 10.839067 11.845458 11.699285 10.509164 9.368511 30 C 10.323063 11.429475 11.446218 10.350767 9.121003 31 C 8.969710 10.100030 10.178275 9.135244 7.873611 32 H 7.940025 8.388808 8.111172 7.339553 6.831197 33 H 9.098694 10.063256 10.119453 9.214431 8.156629 34 H 5.101080 5.995407 5.840151 4.722244 3.528094 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656837 7.381819 6.399246 42 H 11.916357 12.911697 12.736608 11.525909 10.407256 43 H 11.054644 12.213258 12.312958 11.263357 10.000954 44 H 7.088657 8.245745 8.555105 7.776970 6.541121 45 H 5.419271 6.517958 6.812288 6.091296 4.901660 46 H 6.433249 7.420243 7.299556 6.144501 4.914658 47 H 6.774061 7.930409 8.086451 7.124103 5.812654 48 H 7.825996 8.928266 8.927694 7.816105 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600426 6.418150 7.181285 7.195010 33 H 3.148035 3.671385 4.079985 4.070433 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306244 9.593929 10.024526 9.210552 37 H 8.335461 9.140019 10.509814 11.159187 10.518728 38 H 10.049608 10.624903 12.010021 12.843282 12.381192 39 H 8.134117 8.165321 9.447606 10.583603 10.567270 40 H 5.881379 6.107186 7.446001 8.457249 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651462 4.732511 5.438060 5.221072 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462256 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025814 4.972418 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850860 8.751708 8.539448 5.213480 5.205135 37 H 9.141951 8.403222 9.278398 5.631138 6.814882 38 H 11.035681 9.149065 10.906071 7.020046 8.938926 39 H 9.429253 7.385732 9.487495 5.010194 8.078586 40 H 7.113786 6.459196 7.565735 2.740088 5.624276 41 H 3.368892 5.262541 4.235266 3.170663 4.520359 42 H 3.389605 7.961222 4.837408 6.929718 6.060476 43 H 2.135752 7.984421 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676930 3.641784 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024794 46 H 4.246085 7.405780 6.245003 2.639541 3.062179 47 H 4.424392 8.587176 6.821985 3.871032 2.512282 48 H 3.062546 7.870449 5.725240 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801719 10.082857 7.316256 5.416242 42 H 11.087530 12.242316 13.914825 11.558829 9.475835 43 H 9.723424 11.167119 13.133748 11.532076 9.223443 44 H 6.023901 7.103705 9.055094 8.290344 6.096544 45 H 4.826078 5.525891 7.338659 6.660643 4.587113 46 H 5.803141 6.868296 8.444929 6.372321 4.036981 47 H 5.371099 6.958224 8.858582 7.544085 5.157610 48 H 6.700429 8.105741 9.917376 8.081593 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903902 4.822649 48 H 3.550611 5.129080 4.542021 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600491773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3162 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 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 0.000000001 0.000000620 0.000000204 2 9 0.000000318 0.000001063 0.000000632 3 9 -0.000000295 0.000000487 -0.000000067 4 8 -0.000000140 -0.000000006 -0.000000043 5 7 0.000000634 -0.000000153 0.000000448 6 7 0.000000605 -0.000000527 0.000000203 7 7 0.000000997 -0.000000447 0.000000600 8 7 -0.000000299 0.000000074 -0.000000252 9 7 -0.000000434 -0.000002048 -0.000001104 10 6 0.000000841 -0.000000629 0.000000305 11 6 0.000000775 -0.000000098 0.000000556 12 6 0.000000473 0.000000209 0.000000417 13 6 0.000000021 0.000000288 0.000000104 14 6 -0.000000184 0.000000637 0.000000169 15 6 -0.000000538 0.000000792 -0.000000091 16 6 -0.000000005 0.000000320 0.000000092 17 6 -0.000000131 0.000000167 0.000000047 18 6 -0.000000109 -0.000000120 -0.000000200 19 6 -0.000000503 -0.000001649 -0.000001044 20 6 -0.000000151 -0.000000572 -0.000000298 21 6 -0.000000084 -0.000000736 -0.000000332 22 6 -0.000000147 -0.000001116 -0.000000574 23 6 -0.000000261 -0.000001358 -0.000000713 24 6 -0.000000466 -0.000001125 -0.000000724 25 6 -0.000000370 -0.000000740 -0.000000562 26 6 0.000000019 0.000000595 0.000000179 27 6 -0.000000209 0.000000443 0.000000112 28 6 -0.000000139 0.000000601 0.000000174 29 6 -0.000000035 0.000001002 0.000000324 30 6 0.000000084 0.000001134 0.000000581 31 6 0.000000232 0.000000862 0.000000508 32 1 0.000000879 -0.000001027 0.000000256 33 1 0.000000815 0.000000243 0.000000678 34 1 -0.000000129 -0.000000099 -0.000000189 35 1 -0.000000001 0.000000855 0.000000332 36 1 -0.000000031 0.000000131 0.000000057 37 1 0.000000039 -0.000000577 -0.000000187 38 1 -0.000000073 -0.000001264 -0.000000541 39 1 -0.000000587 -0.000001276 -0.000000922 40 1 -0.000000471 -0.000000586 -0.000000571 41 1 -0.000000253 0.000000158 -0.000000143 42 1 -0.000000043 0.000001144 0.000000388 43 1 0.000000245 0.000001402 0.000000711 44 1 0.000000580 0.000000427 0.000000584 45 1 0.000000458 0.000000019 0.000000338 46 1 -0.000000689 0.000000535 -0.000000296 47 1 -0.000000670 0.000000978 -0.000000119 48 1 -0.000000566 0.000000970 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 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 0.000000137 RMS 0.000000021 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= 1.96D-11 DEPred=-1.44D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 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 --- 0.00175 0.00297 0.00324 0.00413 0.00672 Eigenvalues --- 0.00807 0.00960 0.01122 0.01402 0.01638 Eigenvalues --- 0.01807 0.01925 0.02048 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02499 0.02526 0.03253 0.04664 0.04689 Eigenvalues --- 0.04921 0.05131 0.05475 0.05554 0.05596 Eigenvalues --- 0.05808 0.05964 0.06757 0.06887 0.07353 Eigenvalues --- 0.07457 0.08563 0.08611 0.09834 0.12769 Eigenvalues --- 0.15105 0.15616 0.15785 0.15836 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16085 0.16176 0.16898 0.18327 Eigenvalues --- 0.19027 0.19428 0.20861 0.22016 0.22123 Eigenvalues --- 0.22393 0.22956 0.23282 0.23413 0.23992 Eigenvalues --- 0.24430 0.24654 0.24852 0.24936 0.25010 Eigenvalues --- 0.25158 0.25345 0.25820 0.26114 0.27339 Eigenvalues --- 0.27809 0.29569 0.29838 0.30654 0.31473 Eigenvalues --- 0.32878 0.33648 0.34449 0.34505 0.34540 Eigenvalues --- 0.34626 0.34692 0.34821 0.35338 0.35419 Eigenvalues --- 0.35424 0.35467 0.35494 0.35496 0.35669 Eigenvalues --- 0.35805 0.35969 0.36046 0.36656 0.36900 Eigenvalues --- 0.40294 0.40384 0.41052 0.42044 0.42460 Eigenvalues --- 0.43026 0.44550 0.45514 0.46087 0.46752 Eigenvalues --- 0.46857 0.46970 0.47584 0.47798 0.48097 Eigenvalues --- 0.48442 0.49103 0.49363 0.51108 0.51806 Eigenvalues --- 0.52595 0.53974 0.54356 0.56543 0.59624 Eigenvalues --- 0.63254 0.68205 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.06981819D-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= 1.75260144D-03 Skip linear search -- no minimum in search direction. 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 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.665691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976619 6.695395 2 9 0 -1.994764 10.815130 2.800206 3 9 0 2.386993 9.360141 -0.036058 4 8 0 1.081037 8.426400 4.479612 5 7 0 1.111824 11.204081 5.090515 6 7 0 2.122453 10.931602 5.940779 7 7 0 2.691258 12.623075 4.552810 8 7 0 -0.489714 7.380874 6.490457 9 7 0 3.765519 4.212379 11.970402 10 6 0 3.042677 11.807305 5.578968 11 6 0 1.467964 12.209517 4.271971 12 6 0 -0.110353 10.433935 5.116185 13 6 0 -0.055257 9.193686 4.184244 14 6 0 -1.352896 8.342845 4.379040 15 6 0 -1.366127 7.118937 3.456158 16 6 0 -1.476020 7.894201 5.808479 17 6 0 -2.183961 7.277363 8.050520 18 6 0 -0.864688 7.031803 7.769191 19 6 0 2.980422 4.692449 11.260115 20 6 0 0.122880 6.437199 8.679387 21 6 0 -0.115398 6.360272 10.059254 22 6 0 0.815450 5.786628 10.908691 23 6 0 2.015178 5.282151 10.387289 24 6 0 2.268712 5.360218 9.011605 25 6 0 1.328080 5.933224 8.170889 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185376 9.289433 1.978297 28 6 0 1.299918 9.719913 0.665792 29 6 0 0.336111 10.505721 0.054411 30 6 0 -0.782377 10.869065 0.796874 31 6 0 -0.895020 10.438600 2.108453 32 1 0 4.000058 11.862258 6.079875 33 1 0 0.813333 12.606008 3.508318 34 1 0 0.898010 7.979861 5.329455 35 1 0 -2.211513 8.977302 4.142470 36 1 0 -2.733957 7.070011 8.957313 37 1 0 -1.029301 6.766922 10.479606 38 1 0 0.623716 5.734084 11.974934 39 1 0 3.197114 4.969616 8.608868 40 1 0 1.518950 5.987365 7.104962 41 1 0 1.958303 8.675425 2.423415 42 1 0 0.459679 10.823433 -0.974746 43 1 0 -1.569168 11.481944 0.371100 44 1 0 -0.941529 11.084429 4.839186 45 1 0 -0.251352 10.109638 6.148700 46 1 0 -0.485231 6.498886 3.638148 47 1 0 -2.260581 6.517142 3.635753 48 1 0 -1.365660 7.427277 2.407817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241107 4.792564 0.000000 5 N 5.441363 3.879135 5.595349 2.844234 0.000000 6 N 5.931130 5.179599 6.185633 3.081493 1.348542 7 N 7.626772 5.319689 5.638885 4.495582 2.190270 8 N 2.553703 5.260917 7.401915 2.757514 4.375120 9 N 9.342813 12.683441 13.136014 9.004241 10.161636 10 C 7.211556 5.837956 6.160118 4.060435 2.081023 11 C 6.590675 4.012592 5.246206 3.808517 1.344526 12 C 4.083916 3.009996 5.825408 2.419676 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806220 5.595041 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262360 17 C 1.713050 6.333829 9.519681 4.973116 5.919708 18 C 2.540641 6.346767 8.770205 4.068425 5.337585 19 C 8.183175 11.567617 12.236953 7.970274 9.162803 20 C 3.979681 7.629907 9.467248 4.744797 6.048238 21 C 4.695256 8.721902 10.824810 6.069000 7.046768 22 C 6.069253 9.946390 11.620124 6.954998 7.955363 23 C 6.759237 10.210648 11.198858 6.757187 7.996319 24 C 6.292594 9.301332 9.893108 5.599197 7.131905 25 C 4.977816 7.982389 8.956508 4.461220 6.108797 26 C 5.260864 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835365 3.614983 2.350884 4.945795 5.143130 30 C 6.922455 2.342249 3.607705 4.795986 4.704847 31 C 5.602149 1.352677 4.066154 3.684582 3.675062 32 H 7.998869 6.913075 6.802001 4.783999 3.123128 33 H 6.772046 3.405008 5.057140 4.299326 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240124 35 H 2.843546 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244467 10.599507 6.036869 6.843441 37 H 4.419113 8.734604 11.356718 6.573228 7.301719 38 H 6.765920 10.809676 12.669703 7.977315 8.806494 39 H 7.118198 9.739928 9.729735 5.786008 7.456259 40 H 4.921998 7.361008 7.945016 3.610142 5.606949 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112085 43 H 7.364164 2.554668 4.507664 5.765397 5.434869 44 H 4.146847 2.310685 6.149815 3.359343 2.072134 45 H 3.494243 3.840523 6.765637 2.719266 2.043480 46 H 4.204421 4.648742 5.471402 2.622321 5.176757 47 H 3.462219 4.386514 6.569992 3.940023 5.954566 48 H 4.608833 3.468039 4.877591 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430687 0.000000 9 N 9.176273 11.265634 7.627330 0.000000 10 C 1.320823 1.357194 5.736016 9.952680 0.000000 11 C 2.201441 1.321496 5.663036 11.335732 2.085602 12 C 2.431676 3.599826 3.369528 10.035458 3.470145 13 C 3.293658 4.409069 2.965410 10.001800 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925356 3.169177 10.357327 6.776774 16 C 4.710872 6.426909 1.304377 8.888129 5.981946 17 C 6.029069 8.036067 2.305424 7.756025 7.344841 18 C 5.241616 7.365609 1.377540 6.858436 6.547518 19 C 8.243693 10.390687 6.482215 1.162477 9.104970 20 C 5.630091 7.867037 2.461140 5.389751 6.853893 21 C 6.547280 8.798918 3.730691 4.829849 7.727650 22 C 7.270431 9.521181 4.875025 3.508333 8.343563 23 C 7.190220 9.401458 5.085708 2.591206 8.170272 24 C 6.363308 8.532789 4.248312 3.508909 7.344858 25 C 5.530660 7.726762 2.867737 4.831016 6.645504 26 C 4.018181 4.363533 4.421578 11.335381 4.647609 27 C 4.390455 4.473138 5.177655 11.501121 4.770123 28 C 5.474509 5.047087 6.526915 12.814302 5.615488 29 C 6.166176 5.501408 7.202038 13.905317 6.288111 30 C 5.907767 5.408304 6.683563 13.778336 6.195139 31 C 4.902542 4.858827 5.358724 12.559637 5.424323 32 H 2.100207 2.150286 6.356841 9.657844 1.081900 33 H 3.230216 2.148920 6.155738 12.279059 3.145710 34 H 3.253575 5.037693 1.905909 8.155900 4.394448 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898991 8.925757 3.349424 7.712843 8.199065 37 H 6.919470 9.124911 4.072026 5.633690 8.124206 38 H 8.103791 10.335417 5.833620 3.490921 9.145696 39 H 6.619583 8.676574 4.888204 3.492335 7.480517 40 H 5.115175 7.205584 2.520758 5.645365 6.206617 41 H 4.182001 4.544831 4.920314 10.692510 4.576248 42 H 7.113439 6.226760 8.275374 14.906759 7.112738 43 H 6.704645 6.077838 7.445168 14.691809 6.963968 44 H 3.259578 3.955577 4.080092 10.965200 4.116275 45 H 2.520676 4.186071 2.760392 9.208970 3.749305 46 H 5.634811 6.959338 2.985564 9.629301 6.662749 47 H 6.634124 7.914805 3.468622 10.540028 7.738634 48 H 6.076928 6.932236 4.175810 11.318463 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479218 17 C 7.206950 4.782689 4.811628 3.912248 4.669273 18 C 6.669373 4.379722 4.263890 3.667465 4.342958 19 C 10.374391 8.959097 8.918768 8.913598 9.256461 20 C 7.386083 5.359543 5.276009 4.929746 5.473941 21 C 8.379341 6.405364 6.522852 6.142218 6.763193 22 C 9.258797 7.483829 7.588436 7.339776 7.878742 23 C 9.256617 7.670939 7.620011 7.537296 7.927647 24 C 8.367689 6.824723 6.587846 6.593388 6.867906 25 C 7.390060 5.626429 5.332689 5.231828 5.558179 26 C 3.299723 2.514494 1.523586 2.534747 2.994847 27 C 3.723934 3.582616 2.532694 3.619726 3.661324 28 C 4.385304 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121835 5.093114 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108405 2.562015 3.123685 3.613643 32 H 3.130592 4.456936 5.211551 6.628214 7.627511 33 H 1.081163 2.855930 3.585424 4.860583 5.904297 34 H 4.396943 2.661720 1.921873 2.470147 3.062148 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668868 37 H 8.625132 6.561839 6.816856 6.309133 7.040326 38 H 10.098496 8.346849 8.551298 8.271048 8.857022 39 H 8.614801 7.279900 6.928057 7.069138 7.210629 40 H 6.836930 5.136326 4.614024 4.607216 4.787264 41 H 4.018383 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057208 43 H 4.997032 5.073687 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732518 4.175739 46 H 6.068608 4.220159 2.782993 2.168398 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716594 1.401809 26 C 3.860725 6.240629 5.749226 10.281075 6.755800 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122605 8.522774 7.897451 11.846483 8.739528 29 C 6.573671 8.983920 8.545634 12.897841 9.538792 30 C 5.869168 8.214629 7.958929 12.719616 9.088176 31 C 4.527883 6.852952 6.606901 11.479992 7.760445 32 H 6.768054 7.946496 7.060654 8.903970 7.156901 33 H 5.721277 7.616419 7.214053 11.287650 8.079041 34 H 2.423390 4.170880 3.155666 7.093394 3.768645 35 H 2.118878 4.261854 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183329 5.881617 4.632053 2.674488 3.407300 40 H 3.779781 4.033575 2.685849 4.591078 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915277 10.609184 43 H 6.515034 8.776671 8.662089 13.614942 9.866109 44 H 3.376798 5.133230 5.001461 9.872559 6.121835 45 H 2.554158 3.920928 3.532031 8.118920 4.475627 46 H 2.763857 4.791736 4.182523 8.565532 5.078159 47 H 2.689343 4.480398 4.393028 9.430191 5.579025 48 H 3.434341 5.703699 5.399232 10.233812 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070195 9.021982 7.912635 6.702628 27 C 8.693323 9.599918 9.351900 8.128946 7.045047 28 C 10.076083 10.982824 10.710408 9.465627 8.406324 29 C 10.839073 11.845463 11.699287 10.509161 9.368508 30 C 10.323070 11.429482 11.446221 10.350765 9.121000 31 C 8.969717 10.100037 10.178278 9.135243 7.873609 32 H 7.940043 8.388830 8.111188 7.339558 6.831196 33 H 9.098711 10.063274 10.119465 9.214433 8.156628 34 H 5.101085 5.995412 5.840154 4.722244 3.528092 35 H 6.800800 8.069985 8.397430 7.540835 6.166303 36 H 2.928285 4.248910 5.272149 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244163 9.036104 8.656838 7.381816 6.399243 42 H 11.916362 12.911702 12.736610 11.525907 10.407252 43 H 11.054651 12.213265 12.312961 11.263356 10.000952 44 H 7.088672 8.245760 8.555115 7.776974 6.541122 45 H 5.419286 6.517975 6.812300 6.091300 4.901662 46 H 6.433242 7.420235 7.299548 6.144494 4.914652 47 H 6.774052 7.930400 8.086443 7.124097 5.812650 48 H 7.825992 8.928261 8.927688 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418154 7.181289 7.195014 33 H 3.148034 3.671382 4.079983 4.070432 3.593771 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762248 4.039793 4.996890 5.053581 4.100513 36 H 7.294819 8.306243 9.593928 10.024524 9.210551 37 H 8.335471 9.140028 10.509822 11.159196 10.518738 38 H 10.049617 10.624910 12.010028 12.843290 12.381201 39 H 8.134113 8.165316 9.447599 10.583597 10.567265 40 H 5.881372 6.107178 7.445993 8.457241 8.301751 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438060 5.221072 47 H 4.004029 4.723069 5.635208 5.956307 5.402181 48 H 2.662845 3.187459 3.923791 4.232182 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025817 4.972418 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850858 8.751699 8.539443 5.213479 5.205134 37 H 9.141962 8.403245 9.278421 5.631146 6.814888 38 H 11.035691 9.149093 10.906094 7.020053 8.938930 39 H 9.429249 7.385731 9.487492 5.010190 8.078583 40 H 7.113779 6.459184 7.565724 2.740079 5.624272 41 H 3.368892 5.262544 4.235263 3.170663 4.520359 42 H 3.389605 7.961227 4.837407 6.929718 6.060476 43 H 2.135752 7.984424 4.096580 6.552620 4.572644 44 H 2.806450 5.153990 2.676930 3.641786 2.557001 45 H 4.104403 4.599011 3.786428 2.555023 3.024793 46 H 4.246085 7.405782 6.245003 2.639538 3.062179 47 H 4.424392 8.587177 6.821986 3.871030 2.512282 48 H 3.062546 7.870451 5.725240 3.737047 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707940 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801726 10.082863 7.316249 5.416233 42 H 11.087529 12.242325 13.914833 11.558823 9.475827 43 H 9.723422 11.167130 13.133758 11.532072 9.223436 44 H 6.023896 7.103725 9.055113 8.290344 6.096537 45 H 4.826072 5.525912 7.338680 6.660643 4.587106 46 H 5.803144 6.868290 8.444921 6.372314 4.036978 47 H 5.371103 6.958216 8.858571 7.544080 5.157609 48 H 6.700432 8.105738 9.917371 8.081587 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490524 6.393227 6.056351 4.762132 4.403987 47 H 4.891517 6.870274 5.982079 4.903902 4.822648 48 H 3.550613 5.129081 4.542021 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598868446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000020 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000088 0.000000575 0.000000235 2 9 0.000000306 0.000001064 0.000000659 3 9 -0.000000354 0.000000495 -0.000000015 4 8 -0.000000080 0.000000004 -0.000000190 5 7 0.000000676 -0.000000065 0.000000353 6 7 0.000000696 -0.000000572 0.000000366 7 7 0.000000830 -0.000000397 0.000000427 8 7 -0.000000063 -0.000000079 0.000000117 9 7 -0.000000450 -0.000002032 -0.000001119 10 6 0.000000806 -0.000000777 0.000000367 11 6 0.000000802 -0.000000005 0.000000552 12 6 0.000000416 0.000000120 0.000000355 13 6 0.000000064 0.000000382 0.000000231 14 6 -0.000000091 0.000000609 0.000000056 15 6 -0.000000543 0.000000776 -0.000000087 16 6 -0.000000240 0.000000458 0.000000008 17 6 0.000000088 0.000000133 -0.000000061 18 6 -0.000000189 -0.000000129 -0.000000094 19 6 -0.000000290 -0.000001783 -0.000000861 20 6 -0.000000316 -0.000000470 -0.000000458 21 6 -0.000000098 -0.000000720 -0.000000388 22 6 -0.000000131 -0.000001107 -0.000000518 23 6 -0.000000435 -0.000001254 -0.000000807 24 6 -0.000000434 -0.000001146 -0.000000787 25 6 -0.000000400 -0.000000745 -0.000000544 26 6 0.000000001 0.000000523 0.000000333 27 6 -0.000000019 0.000000385 -0.000000043 28 6 -0.000000216 0.000000687 0.000000062 29 6 -0.000000007 0.000000960 0.000000413 30 6 0.000000219 0.000001116 0.000000450 31 6 0.000000019 0.000001006 0.000000406 32 1 0.000000919 -0.000001026 0.000000260 33 1 0.000000850 0.000000225 0.000000733 34 1 -0.000000189 -0.000000155 -0.000000067 35 1 -0.000000038 0.000000908 0.000000322 36 1 -0.000000009 0.000000129 -0.000000006 37 1 0.000000051 -0.000000555 -0.000000181 38 1 -0.000000054 -0.000001241 -0.000000540 39 1 -0.000000587 -0.000001301 -0.000000918 40 1 -0.000000475 -0.000000614 -0.000000596 41 1 -0.000000252 0.000000132 -0.000000112 42 1 -0.000000053 0.000001132 0.000000442 43 1 0.000000254 0.000001393 0.000000740 44 1 0.000000563 0.000000433 0.000000578 45 1 0.000000459 0.000000018 0.000000365 46 1 -0.000000664 0.000000535 -0.000000280 47 1 -0.000000688 0.000000977 -0.000000110 48 1 -0.000000566 0.000000998 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 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 0.000000190 RMS 0.000000036 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= 1.82D-11 DEPred=-1.67D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 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 --- 0.00179 0.00294 0.00324 0.00412 0.00667 Eigenvalues --- 0.00809 0.00959 0.01128 0.01400 0.01638 Eigenvalues --- 0.01807 0.01926 0.02050 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02274 0.02297 0.02423 Eigenvalues --- 0.02499 0.02527 0.03252 0.04664 0.04688 Eigenvalues --- 0.04940 0.05134 0.05474 0.05553 0.05597 Eigenvalues --- 0.05822 0.05972 0.06756 0.06891 0.07358 Eigenvalues --- 0.07453 0.08572 0.08614 0.09835 0.12763 Eigenvalues --- 0.15080 0.15611 0.15792 0.15842 0.15963 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16086 0.16173 0.16897 0.18359 Eigenvalues --- 0.19038 0.19436 0.20839 0.22018 0.22145 Eigenvalues --- 0.22404 0.22955 0.23280 0.23414 0.23990 Eigenvalues --- 0.24435 0.24656 0.24850 0.24940 0.25009 Eigenvalues --- 0.25158 0.25338 0.25820 0.26122 0.27322 Eigenvalues --- 0.27807 0.29570 0.29834 0.30649 0.31464 Eigenvalues --- 0.32884 0.33644 0.34454 0.34506 0.34540 Eigenvalues --- 0.34648 0.34692 0.34820 0.35338 0.35419 Eigenvalues --- 0.35425 0.35466 0.35496 0.35496 0.35671 Eigenvalues --- 0.35810 0.35967 0.36057 0.36651 0.36906 Eigenvalues --- 0.40299 0.40386 0.41087 0.42049 0.42458 Eigenvalues --- 0.43004 0.44606 0.45513 0.46018 0.46743 Eigenvalues --- 0.46856 0.46964 0.47582 0.47808 0.48096 Eigenvalues --- 0.48438 0.49088 0.49407 0.51103 0.51814 Eigenvalues --- 0.52607 0.53981 0.54366 0.56536 0.59619 Eigenvalues --- 0.63188 0.68211 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.74456398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79043946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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0.00000 -0.00000 -0.00000 3.13828 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000021 0.000004 NO Predicted change in Energy=-8.505520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976598 6.695384 2 9 0 -1.994763 10.815133 2.800211 3 9 0 2.386996 9.360153 -0.036056 4 8 0 1.081037 8.426393 4.479608 5 7 0 1.111822 11.204075 5.090521 6 7 0 2.122457 10.931590 5.940776 7 7 0 2.691250 12.623078 4.552820 8 7 0 -0.489715 7.380869 6.490453 9 7 0 3.765523 4.212399 11.970408 10 6 0 3.042676 11.807298 5.578967 11 6 0 1.467954 12.209520 4.271985 12 6 0 -0.110353 10.433926 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352896 8.342839 4.379035 15 6 0 -1.366126 7.118934 3.456149 16 6 0 -1.476022 7.894191 5.808472 17 6 0 -2.183965 7.277345 8.050510 18 6 0 -0.864690 7.031794 7.769185 19 6 0 2.980425 4.692465 11.260119 20 6 0 0.122879 6.437197 8.679384 21 6 0 -0.115383 6.360309 10.059256 22 6 0 0.815466 5.786671 10.908696 23 6 0 2.015179 5.282161 10.387291 24 6 0 2.268698 5.360189 9.011601 25 6 0 1.328065 5.933191 8.170883 26 6 0 0.068978 9.646648 2.734864 27 6 0 1.185377 9.289437 1.978298 28 6 0 1.299920 9.719923 0.665795 29 6 0 0.336115 10.505734 0.054417 30 6 0 -0.782373 10.869075 0.796880 31 6 0 -0.895018 10.438604 2.108457 32 1 0 4.000061 11.862248 6.079870 33 1 0 0.813318 12.606017 3.508339 34 1 0 0.898010 7.979854 5.329452 35 1 0 -2.211513 8.977298 4.142466 36 1 0 -2.733961 7.069986 8.957302 37 1 0 -1.029273 6.766988 10.479608 38 1 0 0.623746 5.734158 11.974942 39 1 0 3.197089 4.969562 8.608863 40 1 0 1.518923 5.987302 7.104952 41 1 0 1.958304 8.675426 2.423413 42 1 0 0.459684 10.823450 -0.974739 43 1 0 -1.569164 11.481957 0.371109 44 1 0 -0.941531 11.084419 4.839194 45 1 0 -0.251350 10.109625 6.148704 46 1 0 -0.485230 6.498883 3.638138 47 1 0 -2.260581 6.517139 3.635741 48 1 0 -1.365658 7.427279 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441370 3.879131 5.595347 2.844237 0.000000 6 N 5.931141 5.179595 6.185622 3.081490 1.348542 7 N 7.626778 5.319682 5.638886 4.495588 2.190270 8 N 2.553703 5.260914 7.401916 2.757513 4.375115 9 N 9.342812 12.683434 13.136015 9.004237 10.161620 10 C 7.211566 5.837951 6.160108 4.060436 2.081023 11 C 6.590679 4.012585 5.246213 3.808525 1.344526 12 C 4.083921 3.009996 5.825408 2.419677 1.444818 13 C 4.031223 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806221 5.595041 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262362 17 C 1.713050 6.333828 9.519682 4.973117 5.919709 18 C 2.540641 6.346764 8.770206 4.068424 5.337581 19 C 8.183174 11.567610 12.236954 7.970271 9.162788 20 C 3.979680 7.629902 9.467249 4.744795 6.048229 21 C 4.695256 8.721884 10.824800 6.068986 7.046732 22 C 6.069253 9.946373 11.620115 6.954985 7.955328 23 C 6.759236 10.210641 11.198859 6.757184 7.996305 24 C 6.292592 9.301337 9.893120 5.599205 7.131917 25 C 4.977814 7.982397 8.956520 4.461231 6.108814 26 C 5.260866 2.372478 3.623988 2.357418 3.010352 27 C 6.418399 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922456 2.342249 3.607704 4.795986 4.704843 31 C 5.602151 1.352677 4.066154 3.684582 3.675058 32 H 7.998881 6.913069 6.801986 4.783998 3.123128 33 H 6.772046 3.405001 5.057157 4.299337 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240124 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244467 10.599508 6.036869 6.843445 37 H 4.419114 8.734574 11.356699 6.573205 7.301664 38 H 6.765922 10.809652 12.669687 7.977297 8.806445 39 H 7.118196 9.739941 9.729757 5.786026 7.456288 40 H 4.921994 7.361028 7.945041 3.610171 5.606994 41 H 6.555303 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364166 2.554668 4.507664 5.765397 5.434865 44 H 4.146849 2.310685 6.149817 3.359343 2.072134 45 H 3.494251 3.840525 6.765636 2.719265 2.043480 46 H 4.204417 4.648744 5.471403 2.622319 5.176758 47 H 3.462214 4.386515 6.569992 3.940022 5.954566 48 H 4.608831 3.468041 4.877591 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430685 0.000000 9 N 9.176255 11.265620 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952663 0.000000 11 C 2.201441 1.321495 5.663033 11.335717 2.085602 12 C 2.431676 3.599826 3.369521 10.035443 3.470145 13 C 3.293655 4.409071 2.965408 10.001794 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925358 3.169181 10.357335 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029076 8.036070 2.305424 7.756023 7.344847 18 C 5.241615 7.365607 1.377539 6.858436 6.547518 19 C 8.243676 10.390674 6.482214 1.162477 9.104955 20 C 5.630084 7.867031 2.461139 5.389751 6.853888 21 C 6.547244 8.798880 3.730686 4.829850 7.727613 22 C 7.270394 9.521144 4.875021 3.508333 8.343525 23 C 7.190205 9.401446 5.085707 2.591207 8.170259 24 C 6.363321 8.532809 4.248315 3.508909 7.344877 25 C 5.530681 7.726787 2.867741 4.831016 6.645529 26 C 4.018174 4.363531 4.421576 11.335377 4.647603 27 C 4.390446 4.473140 5.177655 11.501119 4.770116 28 C 5.474498 5.047085 6.526915 12.814301 5.615478 29 C 6.166165 5.501403 7.202037 13.905314 6.288100 30 C 5.907759 5.408296 6.683562 13.778332 6.195129 31 C 4.902536 4.858822 5.358722 12.559632 5.424315 32 H 2.100207 2.150286 6.356840 9.657828 1.081900 33 H 3.230217 2.148920 6.155735 12.279045 3.145710 34 H 3.253572 5.037697 1.905908 8.155896 4.394449 35 H 5.082959 6.123494 3.320574 10.941018 6.138317 36 H 6.899001 8.925761 3.349423 7.712840 8.199074 37 H 6.919415 9.124851 4.072018 5.633691 8.124148 38 H 8.103739 10.335361 5.833616 3.490922 9.145641 39 H 6.619615 8.676616 4.888209 3.492334 7.480558 40 H 5.115226 7.205640 2.520766 5.645366 6.206674 41 H 4.181993 4.544836 4.920314 10.692510 4.576244 42 H 7.113428 6.226753 8.275374 14.906757 7.112726 43 H 6.704637 6.077828 7.445167 14.691804 6.963958 44 H 3.259580 3.955575 4.080083 10.965183 4.116275 45 H 2.520679 4.186070 2.760384 9.208951 3.749307 46 H 5.634808 6.959341 2.985569 9.629312 6.662748 47 H 6.634123 7.914806 3.468628 10.540040 7.738634 48 H 6.076924 6.932237 4.175813 11.318471 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206950 4.782688 4.811628 3.912248 4.669273 18 C 6.669369 4.379715 4.263888 3.667465 4.342961 19 C 10.374377 8.959082 8.918762 8.913598 9.256469 20 C 7.386075 5.359533 5.276004 4.929746 5.473947 21 C 8.379304 6.405332 6.522835 6.142213 6.763201 22 C 9.258761 7.483798 7.588420 7.339773 7.878751 23 C 9.256605 7.670924 7.620006 7.537296 7.927654 24 C 8.367705 6.824728 6.587853 6.593392 6.867910 25 C 7.390080 5.626439 5.332698 5.231833 5.558181 26 C 3.299725 2.514494 1.523586 2.534746 2.994847 27 C 3.723941 3.582616 2.532694 3.619726 3.661324 28 C 4.385309 4.722784 3.806957 4.766754 4.653926 29 C 4.687411 5.081932 4.350877 5.121835 5.093115 30 C 4.351680 4.392881 3.848360 4.420316 4.634224 31 C 3.660687 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081162 2.855929 3.585430 4.860585 5.904302 34 H 4.396948 2.661719 1.921873 2.470148 3.062149 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125460 5.740519 5.870914 4.948538 5.668867 37 H 8.625073 6.561791 6.816829 6.309123 7.040335 38 H 10.098443 8.346808 8.551276 8.271042 8.857033 39 H 8.614837 7.279918 6.928072 7.069145 7.210631 40 H 6.836980 5.136358 4.614048 4.607225 4.787261 41 H 4.018392 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129934 5.434742 6.172663 6.057210 43 H 4.997026 5.073686 4.697672 5.095518 5.347398 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732519 4.175740 46 H 6.068613 4.220158 2.782993 2.168397 1.092503 47 H 6.834470 4.707062 3.511152 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281071 6.755797 27 C 4.868264 7.229990 6.544777 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573672 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214629 7.958928 12.719612 9.088173 31 C 4.527883 6.852952 6.606899 11.479987 7.760442 32 H 6.768059 7.946505 7.060656 8.903956 7.156898 33 H 5.721276 7.616415 7.214047 11.287637 8.079032 34 H 2.423391 4.170881 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515034 8.776671 8.662087 13.614937 9.866106 44 H 3.376794 5.133226 5.001452 9.872543 6.121822 45 H 2.554159 3.920928 3.532023 8.118901 4.475613 46 H 2.763857 4.791736 4.182528 8.565542 5.078166 47 H 2.689343 4.480399 4.393034 9.430203 5.579034 48 H 3.434342 5.703700 5.399235 10.233819 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029989 9.070181 9.021978 7.912643 6.702638 27 C 8.693311 9.599907 9.351898 8.128956 7.045059 28 C 10.076071 10.982813 10.710407 9.465638 8.406336 29 C 10.839059 11.845451 11.699285 10.509171 9.368519 30 C 10.323054 11.429468 11.446217 10.350773 9.121010 31 C 8.969700 10.100022 10.178273 9.135250 7.873618 32 H 7.940007 8.388792 8.111176 7.339580 6.831224 33 H 9.098674 10.063238 10.119453 9.214448 8.156647 34 H 5.101072 5.995400 5.840150 4.722251 3.528102 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287056 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036094 8.656838 7.381827 6.399255 42 H 11.916349 12.911690 12.736608 11.525916 10.407263 43 H 11.054635 12.213250 12.312956 11.263363 10.000961 44 H 7.088638 8.245728 8.555099 7.776976 6.541129 45 H 5.419250 6.517940 6.812282 6.091302 4.901670 46 H 6.433253 7.420247 7.299557 6.144498 4.914654 47 H 6.774070 7.930418 8.086454 7.124099 5.812649 48 H 7.825999 8.928268 8.927695 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600419 6.418140 7.181275 7.195002 33 H 3.148043 3.671398 4.079998 4.070441 3.593774 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294819 8.306243 9.593929 10.024525 9.210552 37 H 8.335446 9.140006 10.509800 11.159172 10.518712 38 H 10.049596 10.624892 12.010010 12.843270 12.381180 39 H 8.134130 8.165335 9.447619 10.583616 10.567282 40 H 5.881396 6.107203 7.446017 8.457264 8.301773 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321366 3.651464 4.732514 5.438062 5.221074 47 H 4.004029 4.723069 5.635209 5.956308 5.402182 48 H 2.662845 3.187459 3.923791 4.232183 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462250 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025816 4.972425 0.000000 35 H 2.829447 7.117592 4.766480 3.474616 0.000000 36 H 7.850859 8.751711 8.539440 5.213480 5.205135 37 H 9.141935 8.403188 9.278362 5.631125 6.814875 38 H 11.035669 9.149036 10.906042 7.020036 8.938922 39 H 9.429265 7.385776 9.487526 5.010205 8.078590 40 H 7.113801 6.459243 7.565771 2.740109 5.624282 41 H 3.368893 5.262535 4.235281 3.170663 4.520359 42 H 3.389605 7.961211 4.837416 6.929718 6.060476 43 H 2.135752 7.984412 4.096578 6.552621 4.572644 44 H 2.806450 5.153991 2.676925 3.641784 2.556999 45 H 4.104403 4.599013 3.786426 2.555020 3.024796 46 H 4.246087 7.405780 6.245011 2.639540 3.062179 47 H 4.424393 8.587176 6.821989 3.871032 2.512282 48 H 3.062547 7.870446 5.725246 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801706 10.082847 7.316270 5.416260 42 H 11.087529 12.242302 13.914814 11.558842 9.475850 43 H 9.723423 11.167103 13.133735 11.532088 9.223457 44 H 6.023894 7.103674 9.055070 8.290359 6.096564 45 H 4.826074 5.525859 7.338635 6.660658 4.587136 46 H 5.803143 6.868303 8.444936 6.372316 4.036973 47 H 5.371103 6.958238 8.858594 7.544077 5.157597 48 H 6.700431 8.105744 9.917380 8.081591 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490524 6.393229 6.056353 4.762131 4.403987 47 H 4.891516 6.870275 5.982081 4.903901 4.822649 48 H 3.550611 5.129082 4.542023 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600685888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000038 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1280 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3036 2559. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000064 0.000000605 0.000000194 2 9 0.000000347 0.000001050 0.000000615 3 9 -0.000000278 0.000000479 -0.000000081 4 8 -0.000000154 -0.000000033 -0.000000005 5 7 0.000000593 -0.000000114 0.000000446 6 7 0.000000588 -0.000000510 0.000000205 7 7 0.000000997 -0.000000395 0.000000527 8 7 -0.000000298 0.000000105 -0.000000346 9 7 -0.000000494 -0.000002017 -0.000001158 10 6 0.000000850 -0.000000669 0.000000342 11 6 0.000000797 -0.000000158 0.000000580 12 6 0.000000446 0.000000186 0.000000407 13 6 0.000000014 0.000000352 0.000000086 14 6 -0.000000200 0.000000584 0.000000193 15 6 -0.000000541 0.000000808 -0.000000097 16 6 -0.000000048 0.000000364 0.000000099 17 6 -0.000000181 0.000000175 0.000000098 18 6 -0.000000066 -0.000000127 -0.000000206 19 6 -0.000000271 -0.000001778 -0.000000834 20 6 -0.000000150 -0.000000568 -0.000000339 21 6 -0.000000084 -0.000000726 -0.000000318 22 6 -0.000000265 -0.000001088 -0.000000530 23 6 -0.000000345 -0.000001310 -0.000000797 24 6 -0.000000434 -0.000001097 -0.000000819 25 6 -0.000000401 -0.000000722 -0.000000590 26 6 0.000000050 0.000000574 0.000000143 27 6 -0.000000276 0.000000458 0.000000172 28 6 -0.000000126 0.000000589 0.000000181 29 6 -0.000000033 0.000000997 0.000000303 30 6 0.000000051 0.000001139 0.000000622 31 6 0.000000261 0.000000837 0.000000543 32 1 0.000000883 -0.000001018 0.000000257 33 1 0.000000834 0.000000244 0.000000689 34 1 -0.000000097 -0.000000091 -0.000000214 35 1 0.000000009 0.000000839 0.000000338 36 1 -0.000000070 0.000000116 0.000000075 37 1 0.000000034 -0.000000599 -0.000000188 38 1 -0.000000075 -0.000001279 -0.000000522 39 1 -0.000000561 -0.000001280 -0.000000924 40 1 -0.000000460 -0.000000580 -0.000000554 41 1 -0.000000263 0.000000165 -0.000000144 42 1 -0.000000043 0.000001151 0.000000370 43 1 0.000000238 0.000001410 0.000000700 44 1 0.000000611 0.000000427 0.000000617 45 1 0.000000472 0.000000031 0.000000311 46 1 -0.000000696 0.000000540 -0.000000300 47 1 -0.000000662 0.000000977 -0.000000124 48 1 -0.000000566 0.000000958 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 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 0.000000177 RMS 0.000000038 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= 3.00D-11 DEPred=-8.51D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 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 --- 0.00176 0.00299 0.00324 0.00414 0.00675 Eigenvalues --- 0.00806 0.00958 0.01121 0.01402 0.01638 Eigenvalues --- 0.01807 0.01926 0.02048 0.02077 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02250 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02499 0.02526 0.03251 0.04664 0.04689 Eigenvalues --- 0.04916 0.05133 0.05473 0.05554 0.05596 Eigenvalues --- 0.05798 0.05962 0.06758 0.06887 0.07351 Eigenvalues --- 0.07458 0.08560 0.08612 0.09836 0.12767 Eigenvalues --- 0.15109 0.15613 0.15783 0.15835 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16018 0.16085 0.16174 0.16903 0.18301 Eigenvalues --- 0.19024 0.19422 0.20863 0.22015 0.22103 Eigenvalues --- 0.22387 0.22953 0.23278 0.23412 0.23995 Eigenvalues --- 0.24424 0.24652 0.24854 0.24937 0.25009 Eigenvalues --- 0.25160 0.25344 0.25821 0.26122 0.27342 Eigenvalues --- 0.27811 0.29573 0.29842 0.30654 0.31479 Eigenvalues --- 0.32899 0.33641 0.34451 0.34505 0.34542 Eigenvalues --- 0.34628 0.34692 0.34820 0.35338 0.35419 Eigenvalues --- 0.35425 0.35466 0.35494 0.35496 0.35671 Eigenvalues --- 0.35809 0.35970 0.36045 0.36658 0.36901 Eigenvalues --- 0.40293 0.40385 0.41111 0.42056 0.42457 Eigenvalues --- 0.43029 0.44540 0.45518 0.46027 0.46738 Eigenvalues --- 0.46867 0.46972 0.47583 0.47808 0.48096 Eigenvalues --- 0.48437 0.49096 0.49353 0.51077 0.51788 Eigenvalues --- 0.52594 0.53971 0.54354 0.56549 0.59623 Eigenvalues --- 0.63255 0.68205 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.20236707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76491232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 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D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.001063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976614 6.695393 2 9 0 -1.994763 10.815133 2.800208 3 9 0 2.386990 9.360138 -0.036060 4 8 0 1.081037 8.426400 4.479611 5 7 0 1.111826 11.204080 5.090515 6 7 0 2.122454 10.931601 5.940781 7 7 0 2.691263 12.623071 4.552809 8 7 0 -0.489714 7.380876 6.490458 9 7 0 3.765521 4.212384 11.970403 10 6 0 3.042679 11.807302 5.578969 11 6 0 1.467968 12.209514 4.271969 12 6 0 -0.110352 10.433936 5.116186 13 6 0 -0.055257 9.193687 4.184245 14 6 0 -1.352897 8.342846 4.379040 15 6 0 -1.366129 7.118938 3.456158 16 6 0 -1.476021 7.894201 5.808479 17 6 0 -2.183963 7.277357 8.050518 18 6 0 -0.864689 7.031801 7.769190 19 6 0 2.980424 4.692454 11.260116 20 6 0 0.122879 6.437199 8.679387 21 6 0 -0.115400 6.360268 10.059254 22 6 0 0.815448 5.786626 10.908691 23 6 0 2.015179 5.282153 10.387290 24 6 0 2.268715 5.360224 9.011606 25 6 0 1.328082 5.933229 8.170889 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289432 1.978297 28 6 0 1.299916 9.719912 0.665791 29 6 0 0.336110 10.505721 0.054411 30 6 0 -0.782377 10.869066 0.796875 31 6 0 -0.895020 10.438602 2.108454 32 1 0 4.000060 11.862254 6.079877 33 1 0 0.813339 12.606004 3.508314 34 1 0 0.898010 7.979862 5.329455 35 1 0 -2.211514 8.977304 4.142471 36 1 0 -2.733960 7.070002 8.957310 37 1 0 -1.029305 6.766914 10.479605 38 1 0 0.623713 5.734079 11.974933 39 1 0 3.197119 4.969626 8.608870 40 1 0 1.518954 5.987372 7.104963 41 1 0 1.958301 8.675423 2.423414 42 1 0 0.459677 10.823432 -0.974746 43 1 0 -1.569168 11.481946 0.371102 44 1 0 -0.941527 11.084430 4.839187 45 1 0 -0.251350 10.109638 6.148700 46 1 0 -0.485233 6.498887 3.638147 47 1 0 -2.260584 6.517144 3.635753 48 1 0 -1.365663 7.427279 2.407816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634463 4.241107 4.792564 0.000000 5 N 5.441369 3.879135 5.595350 2.844233 0.000000 6 N 5.931134 5.179599 6.185636 3.081493 1.348542 7 N 7.626777 5.319689 5.638885 4.495579 2.190270 8 N 2.553703 5.260916 7.401914 2.757514 4.375118 9 N 9.342813 12.683441 13.136015 9.004241 10.161633 10 C 7.211561 5.837957 6.160120 4.060434 2.081023 11 C 6.590681 4.012591 5.246204 3.808515 1.344526 12 C 4.083921 3.009996 5.825409 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595039 2.957285 5.049730 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919712 18 C 2.540641 6.346767 8.770205 4.068425 5.337586 19 C 8.183175 11.567616 12.236953 7.970274 9.162801 20 C 3.979681 7.629906 9.467248 4.744797 6.048237 21 C 4.695255 8.721902 10.824811 6.069001 7.046770 22 C 6.069253 9.946390 11.620125 6.954999 7.955364 23 C 6.759237 10.210647 11.198858 6.757187 7.996317 24 C 6.292594 9.301331 9.893106 5.599195 7.131900 25 C 4.977817 7.982388 8.956506 4.461218 6.108793 26 C 5.260865 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945795 5.143130 30 C 6.922456 2.342249 3.607705 4.795986 4.704847 31 C 5.602150 1.352677 4.066154 3.684582 3.675062 32 H 7.998873 6.913075 6.802005 4.783999 3.123128 33 H 6.772052 3.405007 5.057135 4.299322 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244469 10.599507 6.036870 6.843447 37 H 4.419113 8.734605 11.356720 6.573230 7.301724 38 H 6.765920 10.809677 12.669704 7.977317 8.806496 39 H 7.118198 9.739926 9.729733 5.786006 7.456251 40 H 4.921998 7.361006 7.945014 3.610138 5.606942 41 H 6.555301 4.510770 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595554 5.990148 6.112086 43 H 7.364165 2.554668 4.507664 5.765397 5.434869 44 H 4.146852 2.310685 6.149816 3.359343 2.072134 45 H 3.494248 3.840523 6.765637 2.719266 2.043479 46 H 4.204418 4.648742 5.471400 2.622321 5.176757 47 H 3.462214 4.386514 6.569990 3.940023 5.954566 48 H 4.608830 3.468039 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442208 6.430685 0.000000 9 N 9.176268 11.265629 7.627331 0.000000 10 C 1.320823 1.357194 5.736014 9.952674 0.000000 11 C 2.201441 1.321496 5.663034 11.335728 2.085602 12 C 2.431676 3.599827 3.369527 10.035457 3.470145 13 C 3.293659 4.409068 2.965410 10.001799 4.286426 14 C 4.606381 5.891158 2.475592 10.044288 5.723929 15 C 5.734105 6.925355 3.169178 10.357329 6.776774 16 C 4.710873 6.426910 1.304377 8.888130 5.981946 17 C 6.029073 8.036072 2.305424 7.756025 7.344845 18 C 5.241617 7.365609 1.377540 6.858437 6.547519 19 C 8.243689 10.390682 6.482215 1.162477 9.104964 20 C 5.630090 7.867036 2.461140 5.389752 6.853892 21 C 6.547282 8.798920 3.730691 4.829850 7.727651 22 C 7.270431 9.521182 4.875025 3.508333 8.343563 23 C 7.190216 9.401453 5.085708 2.591207 8.170267 24 C 6.363301 8.532781 4.248312 3.508910 7.344850 25 C 5.530654 7.726756 2.867737 4.831017 6.645497 26 C 4.018182 4.363532 4.421577 11.335381 4.647609 27 C 4.390458 4.473137 5.177654 11.501121 4.770124 28 C 5.474511 5.047086 6.526914 12.814302 5.615490 29 C 6.166178 5.501409 7.202037 13.905317 6.288113 30 C 5.907768 5.408304 6.683563 13.778336 6.195140 31 C 4.902543 4.858827 5.358724 12.559637 5.424323 32 H 2.100207 2.150286 6.356839 9.657837 1.081900 33 H 3.230216 2.148920 6.155736 12.279055 3.145710 34 H 3.253575 5.037691 1.905909 8.155900 4.394447 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898996 8.925763 3.349424 7.712844 8.199070 37 H 6.919475 9.124917 4.072027 5.633690 8.124211 38 H 8.103793 10.335420 5.833621 3.490922 9.145698 39 H 6.619573 8.676562 4.888204 3.492335 7.480505 40 H 5.115167 7.205574 2.520758 5.645366 6.206607 41 H 4.182004 4.544830 4.920313 10.692510 4.576250 42 H 7.113441 6.226760 8.275374 14.906759 7.112740 43 H 6.704646 6.077838 7.445168 14.691809 6.963969 44 H 3.259578 3.955577 4.080091 10.965198 4.116275 45 H 2.520675 4.186071 2.760391 9.208968 3.749305 46 H 5.634812 6.959336 2.985566 9.629305 6.662749 47 H 6.634124 7.914804 3.468624 10.540031 7.738634 48 H 6.076929 6.932235 4.175811 11.318466 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479218 17 C 7.206955 4.782693 4.811629 3.912248 4.669271 18 C 6.669374 4.379723 4.263891 3.667465 4.342958 19 C 10.374387 8.959095 8.918768 8.913599 9.256463 20 C 7.386083 5.359543 5.276008 4.929746 5.473942 21 C 8.379343 6.405366 6.522853 6.142218 6.763193 22 C 9.258798 7.483830 7.588437 7.339777 7.878743 23 C 9.256614 7.670937 7.620011 7.537297 7.927649 24 C 8.367683 6.824720 6.587845 6.593389 6.867909 25 C 7.390054 5.626426 5.332687 5.231828 5.558181 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661323 28 C 4.385303 4.722785 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093112 30 C 4.351682 4.392881 3.848360 4.420315 4.634222 31 C 3.660689 3.108404 2.562015 3.123684 3.613643 32 H 3.130593 4.456936 5.211552 6.628215 7.627512 33 H 1.081162 2.855930 3.585422 4.860582 5.904294 34 H 4.396940 2.661720 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668865 37 H 8.625138 6.561843 6.816858 6.309133 7.040325 38 H 10.098499 8.346851 8.551299 8.271048 8.857022 39 H 8.614792 7.279896 6.928055 7.069138 7.210632 40 H 6.836922 5.136321 4.614021 4.607216 4.787267 41 H 4.018380 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172662 6.057207 43 H 4.997031 5.073687 4.697672 5.095517 5.347395 44 H 2.719047 1.091203 2.188455 2.810203 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175740 46 H 6.068606 4.220159 2.782993 2.168398 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240629 5.749226 10.281075 6.755800 27 C 4.868263 7.229989 6.544777 10.512211 7.359942 28 C 6.122604 8.522774 7.897451 11.846483 8.739528 29 C 6.573671 8.983920 8.545633 12.897841 9.538792 30 C 5.869168 8.214630 7.958929 12.719616 9.088176 31 C 4.527883 6.852953 6.606901 11.479991 7.760445 32 H 6.768055 7.946499 7.060654 8.903964 7.156899 33 H 5.721277 7.616424 7.214054 11.287647 8.079040 34 H 2.423391 4.170881 3.155667 7.093394 3.768645 35 H 2.118878 4.261855 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779781 4.033575 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050815 9.622205 13.915277 10.609183 43 H 6.515034 8.776672 8.662090 13.614942 9.866109 44 H 3.376799 5.133235 5.001462 9.872558 6.121835 45 H 2.554159 3.920933 3.532032 8.118918 4.475627 46 H 2.763857 4.791734 4.182524 8.565535 5.078160 47 H 2.689342 4.480395 4.393028 9.430194 5.579026 48 H 3.434341 5.703698 5.399232 10.233814 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070196 9.021981 7.912634 6.702627 27 C 8.693324 9.599919 9.351900 8.128945 7.045046 28 C 10.076084 10.982825 10.710408 9.465626 8.406323 29 C 10.839074 11.845464 11.699287 10.509160 9.368507 30 C 10.323070 11.429483 11.446221 10.350764 9.120999 31 C 8.969717 10.100037 10.178278 9.135242 7.873607 32 H 7.940044 8.388829 8.111183 7.339549 6.831189 33 H 9.098713 10.063275 10.119462 9.214427 8.156623 34 H 5.101086 5.995413 5.840153 4.722242 3.528090 35 H 6.800800 8.069984 8.397430 7.540835 6.166302 36 H 2.928285 4.248910 5.272150 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244164 9.036105 8.656838 7.381814 6.399241 42 H 11.916363 12.911703 12.736610 11.525905 10.407251 43 H 11.054652 12.213266 12.312961 11.263354 10.000951 44 H 7.088673 8.245761 8.555114 7.776971 6.541119 45 H 5.419288 6.517976 6.812298 6.091296 4.901658 46 H 6.433242 7.420236 7.299550 6.144497 4.914655 47 H 6.774052 7.930400 8.086445 7.124100 5.812654 48 H 7.825993 8.928262 8.927690 7.816102 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380245 2.723147 2.395678 1.385001 32 H 5.617068 5.600432 6.418157 7.181292 7.195015 33 H 3.148031 3.671378 4.079978 4.070428 3.593768 34 H 3.193333 3.609406 4.993903 5.875524 5.631650 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335473 9.140030 10.509824 11.159198 10.518740 38 H 10.049618 10.624911 12.010029 12.843291 12.381202 39 H 8.134111 8.165313 9.447597 10.583595 10.567263 40 H 5.881369 6.107175 7.445990 8.457238 8.301749 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651462 4.732510 5.438059 5.221071 47 H 4.004028 4.723068 5.635207 5.956305 5.402180 48 H 2.662845 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025816 4.972416 0.000000 35 H 2.829448 7.117593 4.766482 3.474616 0.000000 36 H 7.850860 8.751704 8.539450 5.213481 5.205134 37 H 9.141963 8.403250 9.278427 5.631148 6.814888 38 H 11.035692 9.149095 10.906097 7.020054 8.938930 39 H 9.429247 7.385718 9.487483 5.010188 8.078583 40 H 7.113777 6.459174 7.565716 2.740076 5.624272 41 H 3.368892 5.262547 4.235258 3.170662 4.520359 42 H 3.389605 7.961230 4.837404 6.929717 6.060476 43 H 2.135752 7.984426 4.096578 6.552620 4.572644 44 H 2.806450 5.153990 2.676932 3.641786 2.557002 45 H 4.104402 4.599010 3.786429 2.555023 3.024793 46 H 4.246085 7.405782 6.245000 2.639540 3.062179 47 H 4.424391 8.587177 6.821984 3.871031 2.512282 48 H 3.062545 7.870452 5.725237 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707940 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801728 10.082865 7.316247 5.416230 42 H 11.087529 12.242327 13.914835 11.558821 9.475825 43 H 9.723424 11.167131 13.133759 11.532070 9.223434 44 H 6.023901 7.103729 9.055115 8.290339 6.096533 45 H 4.826077 5.525916 7.338681 6.660638 4.587101 46 H 5.803141 6.868290 8.444921 6.372318 4.036983 47 H 5.371099 6.958214 8.858571 7.544085 5.157614 48 H 6.700429 8.105738 9.917372 8.081590 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490522 6.393225 6.056350 4.762133 4.403987 47 H 4.891515 6.870272 5.982079 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598823779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000038 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000106 0.000000576 0.000000262 2 9 0.000000298 0.000001066 0.000000655 3 9 -0.000000366 0.000000506 -0.000000011 4 8 -0.000000046 0.000000019 -0.000000277 5 7 0.000000660 -0.000000109 0.000000336 6 7 0.000000738 -0.000000525 0.000000402 7 7 0.000000832 -0.000000432 0.000000452 8 7 -0.000000079 -0.000000082 0.000000130 9 7 -0.000000434 -0.000002038 -0.000001107 10 6 0.000000782 -0.000000804 0.000000337 11 6 0.000000819 0.000000038 0.000000602 12 6 0.000000483 0.000000078 0.000000336 13 6 0.000000092 0.000000406 0.000000244 14 6 -0.000000094 0.000000588 0.000000055 15 6 -0.000000543 0.000000771 -0.000000074 16 6 -0.000000232 0.000000426 -0.000000003 17 6 0.000000110 0.000000164 -0.000000103 18 6 -0.000000224 -0.000000166 -0.000000032 19 6 -0.000000387 -0.000001732 -0.000000944 20 6 -0.000000285 -0.000000475 -0.000000407 21 6 -0.000000092 -0.000000718 -0.000000468 22 6 -0.000000077 -0.000001116 -0.000000550 23 6 -0.000000409 -0.000001271 -0.000000765 24 6 -0.000000468 -0.000001148 -0.000000775 25 6 -0.000000406 -0.000000747 -0.000000496 26 6 -0.000000004 0.000000531 0.000000333 27 6 0.000000029 0.000000373 -0.000000087 28 6 -0.000000232 0.000000684 0.000000075 29 6 -0.000000003 0.000000967 0.000000420 30 6 0.000000238 0.000001103 0.000000440 31 6 -0.000000027 0.000001044 0.000000377 32 1 0.000000899 -0.000001023 0.000000248 33 1 0.000000821 0.000000241 0.000000707 34 1 -0.000000235 -0.000000171 0.000000014 35 1 -0.000000038 0.000000926 0.000000316 36 1 0.000000024 0.000000136 -0.000000020 37 1 0.000000060 -0.000000549 -0.000000180 38 1 -0.000000047 -0.000001243 -0.000000537 39 1 -0.000000594 -0.000001301 -0.000000905 40 1 -0.000000479 -0.000000619 -0.000000597 41 1 -0.000000250 0.000000136 -0.000000107 42 1 -0.000000052 0.000001126 0.000000452 43 1 0.000000254 0.000001388 0.000000745 44 1 0.000000544 0.000000444 0.000000545 45 1 0.000000446 0.000000016 0.000000400 46 1 -0.000000659 0.000000536 -0.000000280 47 1 -0.000000694 0.000000974 -0.000000110 48 1 -0.000000567 0.000001005 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -6.78D-11 DEPred=-1.00D-11 R= 6.77D+00 Trust test= 6.77D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 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 0.00294 0.00324 0.00411 0.00665 Eigenvalues --- 0.00809 0.00960 0.01129 0.01400 0.01638 Eigenvalues --- 0.01807 0.01926 0.02050 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02274 0.02297 0.02423 Eigenvalues --- 0.02499 0.02528 0.03253 0.04665 0.04688 Eigenvalues --- 0.04946 0.05135 0.05473 0.05553 0.05597 Eigenvalues --- 0.05822 0.05976 0.06757 0.06892 0.07362 Eigenvalues --- 0.07452 0.08574 0.08613 0.09835 0.12762 Eigenvalues --- 0.15075 0.15609 0.15794 0.15847 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16086 0.16172 0.16892 0.18374 Eigenvalues --- 0.19047 0.19436 0.20847 0.22018 0.22157 Eigenvalues --- 0.22411 0.22952 0.23279 0.23417 0.23992 Eigenvalues --- 0.24439 0.24656 0.24851 0.24940 0.25008 Eigenvalues --- 0.25161 0.25339 0.25821 0.26139 0.27313 Eigenvalues --- 0.27809 0.29571 0.29833 0.30645 0.31465 Eigenvalues --- 0.32881 0.33641 0.34455 0.34507 0.34539 Eigenvalues --- 0.34649 0.34692 0.34820 0.35338 0.35419 Eigenvalues --- 0.35426 0.35466 0.35496 0.35496 0.35672 Eigenvalues --- 0.35811 0.35968 0.36065 0.36651 0.36912 Eigenvalues --- 0.40302 0.40383 0.41123 0.42059 0.42457 Eigenvalues --- 0.42999 0.44622 0.45513 0.46003 0.46741 Eigenvalues --- 0.46847 0.46965 0.47582 0.47816 0.48095 Eigenvalues --- 0.48431 0.49075 0.49420 0.51098 0.51811 Eigenvalues --- 0.52610 0.53979 0.54366 0.56539 0.59620 Eigenvalues --- 0.63177 0.68220 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.54749341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79310589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.440767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976601 6.695385 2 9 0 -1.994763 10.815131 2.800210 3 9 0 2.386998 9.360155 -0.036055 4 8 0 1.081038 8.426393 4.479609 5 7 0 1.111820 11.204077 5.090520 6 7 0 2.122457 10.931592 5.940773 7 7 0 2.691243 12.623085 4.552821 8 7 0 -0.489714 7.380867 6.490453 9 7 0 3.765520 4.212393 11.970408 10 6 0 3.042673 11.807303 5.578966 11 6 0 1.467948 12.209525 4.271986 12 6 0 -0.110354 10.433925 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352895 8.342838 4.379034 15 6 0 -1.366123 7.118932 3.456149 16 6 0 -1.476021 7.894190 5.808472 17 6 0 -2.183964 7.277348 8.050511 18 6 0 -0.864689 7.031795 7.769185 19 6 0 2.980423 4.692460 11.260119 20 6 0 0.122880 6.437197 8.679384 21 6 0 -0.115379 6.360317 10.059257 22 6 0 0.815470 5.786678 10.908697 23 6 0 2.015178 5.282158 10.387291 24 6 0 2.268693 5.360178 9.011600 25 6 0 1.328061 5.933181 8.170881 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289438 1.978298 28 6 0 1.299922 9.719924 0.665795 29 6 0 0.336116 10.505735 0.054417 30 6 0 -0.782373 10.869074 0.796880 31 6 0 -0.895017 10.438603 2.108457 32 1 0 4.000058 11.862254 6.079867 33 1 0 0.813310 12.606022 3.508343 34 1 0 0.898011 7.979854 5.329452 35 1 0 -2.211512 8.977295 4.142465 36 1 0 -2.733959 7.069991 8.957304 37 1 0 -1.029265 6.767003 10.479610 38 1 0 0.623752 5.734170 11.974944 39 1 0 3.197080 4.969544 8.608861 40 1 0 1.518916 5.987287 7.104950 41 1 0 1.958306 8.675428 2.423414 42 1 0 0.459685 10.823451 -0.974739 43 1 0 -1.569164 11.481955 0.371108 44 1 0 -0.941532 11.084417 4.839194 45 1 0 -0.251350 10.109624 6.148704 46 1 0 -0.485227 6.498881 3.638139 47 1 0 -2.260578 6.517137 3.635740 48 1 0 -1.365655 7.427276 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441367 3.879130 5.595347 2.844237 0.000000 6 N 5.931139 5.179594 6.185618 3.081489 1.348542 7 N 7.626774 5.319680 5.638888 4.495592 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375117 9 N 9.342812 12.683435 13.136017 9.004238 10.161625 10 C 7.211564 5.837949 6.160106 4.060437 2.081023 11 C 6.590675 4.012584 5.246216 3.808529 1.344526 12 C 4.083918 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712548 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333827 9.519682 4.973116 5.919707 18 C 2.540641 6.346763 8.770206 4.068424 5.337581 19 C 8.183174 11.567611 12.236956 7.970272 9.162793 20 C 3.979680 7.629902 9.467249 4.744795 6.048230 21 C 4.695256 8.721881 10.824798 6.068983 7.046728 22 C 6.069253 9.946371 11.620114 6.954983 7.955326 23 C 6.759236 10.210642 11.198860 6.757184 7.996309 24 C 6.292591 9.301340 9.893123 5.599209 7.131926 25 C 4.977814 7.982399 8.956523 4.461235 6.108823 26 C 5.260865 2.372478 3.623988 2.357418 3.010352 27 C 6.418399 3.621682 2.346596 2.648073 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945796 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602149 1.352677 4.066154 3.684582 3.675057 32 H 7.998879 6.913067 6.801982 4.783999 3.123128 33 H 6.772041 3.404999 5.057164 4.299341 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843442 37 H 4.419115 8.734569 11.356695 6.573201 7.301654 38 H 6.765922 10.809649 12.669685 7.977294 8.806439 39 H 7.118195 9.739946 9.729763 5.786032 7.456302 40 H 4.921994 7.361032 7.945047 3.610179 5.607009 41 H 6.555303 4.510771 2.588748 2.249346 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364164 2.554668 4.507664 5.765397 5.434863 44 H 4.146844 2.310685 6.149817 3.359343 2.072134 45 H 3.494247 3.840525 6.765636 2.719265 2.043480 46 H 4.204419 4.648745 5.471405 2.622319 5.176759 47 H 3.462217 4.386516 6.569993 3.940022 5.954566 48 H 4.608832 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430688 0.000000 9 N 9.176262 11.265629 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952673 0.000000 11 C 2.201441 1.321495 5.663035 11.335724 2.085602 12 C 2.431677 3.599826 3.369521 10.035445 3.470145 13 C 3.293654 4.409072 2.965408 10.001795 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925360 3.169180 10.357333 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029075 8.036067 2.305424 7.756023 7.344846 18 C 5.241617 7.365608 1.377539 6.858436 6.547520 19 C 8.243682 10.390682 6.482214 1.162477 9.104964 20 C 5.630087 7.867034 2.461139 5.389751 6.853891 21 C 6.547241 8.798877 3.730686 4.829850 7.727610 22 C 7.270393 9.521142 4.875021 3.508333 8.343524 23 C 7.190211 9.401453 5.085707 2.591207 8.170267 24 C 6.363333 8.532823 4.248315 3.508909 7.344892 25 C 5.530692 7.726800 2.867742 4.831016 6.645542 26 C 4.018172 4.363532 4.421577 11.335378 4.647602 27 C 4.390443 4.473141 5.177655 11.501120 4.770114 28 C 5.474495 5.047087 6.526915 12.814302 5.615476 29 C 6.166162 5.501403 7.202038 13.905315 6.288097 30 C 5.907756 5.408295 6.683562 13.778333 6.195127 31 C 4.902534 4.858821 5.358723 12.559633 5.424313 32 H 2.100207 2.150286 6.356844 9.657839 1.081900 33 H 3.230217 2.148920 6.155737 12.279051 3.145710 34 H 3.253573 5.037701 1.905908 8.155897 4.394451 35 H 5.082959 6.123494 3.320574 10.941019 6.138317 36 H 6.898999 8.925757 3.349423 7.712840 8.199072 37 H 6.919406 9.124840 4.072017 5.633691 8.124138 38 H 8.103735 10.335355 5.833615 3.490922 9.145636 39 H 6.619632 8.676637 4.888209 3.492334 7.480579 40 H 5.115243 7.205659 2.520767 5.645366 6.206694 41 H 4.181990 4.544839 4.920314 10.692511 4.576243 42 H 7.113425 6.226753 8.275374 14.906758 7.112723 43 H 6.704635 6.077826 7.445167 14.691805 6.963955 44 H 3.259580 3.955574 4.080083 10.965185 4.116275 45 H 2.520680 4.186070 2.760384 9.208953 3.749308 46 H 5.634808 6.959344 2.985568 9.629309 6.662749 47 H 6.634123 7.914807 3.468627 10.540037 7.738634 48 H 6.076922 6.932238 4.175813 11.318469 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206946 4.782685 4.811627 3.912249 4.669275 18 C 6.669369 4.379714 4.263887 3.667465 4.342961 19 C 10.374383 8.959084 8.918763 8.913598 9.256467 20 C 7.386077 5.359533 5.276004 4.929745 5.473946 21 C 8.379299 6.405328 6.522832 6.142212 6.763202 22 C 9.258759 7.483795 7.588419 7.339772 7.878751 23 C 9.256610 7.670926 7.620006 7.537296 7.927652 24 C 8.367716 6.824734 6.587856 6.593393 6.867907 25 C 7.390091 5.626444 5.332701 5.231833 5.558178 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661325 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687413 5.081933 4.350877 5.121835 5.093116 30 C 4.351680 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904304 34 H 4.396951 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125456 5.740515 5.870912 4.948538 5.668869 37 H 8.625063 6.561783 6.816824 6.309122 7.040336 38 H 10.098437 8.346803 8.551273 8.271041 8.857033 39 H 8.614854 7.279927 6.928077 7.069146 7.210627 40 H 6.836997 5.136368 4.614055 4.607226 4.787257 41 H 4.018396 3.823965 2.724617 3.859938 3.813273 42 H 5.519594 6.129934 5.434742 6.172663 6.057210 43 H 4.997025 5.073687 4.697672 5.095518 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068616 4.220158 2.782993 2.168398 1.092503 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281072 6.755797 27 C 4.868264 7.229989 6.544777 10.512211 7.359941 28 C 6.122605 8.522774 7.897451 11.846484 8.739527 29 C 6.573672 8.983919 8.545633 12.897840 9.538791 30 C 5.869168 8.214628 7.958927 12.719613 9.088173 31 C 4.527882 6.852951 6.606899 11.479988 7.760442 32 H 6.768060 7.946504 7.060659 8.903966 7.156902 33 H 5.721276 7.616411 7.214047 11.287642 8.079033 34 H 2.423391 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825937 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915276 10.609182 43 H 6.515033 8.776670 8.662087 13.614938 9.866106 44 H 3.376793 5.133222 5.001450 9.872544 6.121821 45 H 2.554158 3.920925 3.532021 8.118903 4.475613 46 H 2.763857 4.791738 4.182527 8.565540 5.078165 47 H 2.689344 4.480401 4.393034 9.430201 5.579033 48 H 3.434342 5.703701 5.399234 10.233817 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070179 9.021978 7.912646 6.702641 27 C 8.693309 9.599905 9.351899 8.128960 7.045062 28 C 10.076069 10.982812 10.710408 9.465641 8.406339 29 C 10.839057 11.845449 11.699286 10.509174 9.368522 30 C 10.323052 11.429466 11.446218 10.350776 9.121013 31 C 8.969698 10.100020 10.178274 9.135253 7.873621 32 H 7.940005 8.388792 8.111185 7.339596 6.831238 33 H 9.098669 10.063235 10.119457 9.214458 8.156656 34 H 5.101070 5.995399 5.840151 4.722254 3.528106 35 H 6.800792 8.069978 8.397428 7.540839 6.166307 36 H 2.928294 4.248914 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036093 8.656839 7.381830 6.399259 42 H 11.916347 12.911689 12.736609 11.525919 10.407266 43 H 11.054632 12.213248 12.312957 11.263365 10.000963 44 H 7.088633 8.245724 8.555100 7.776981 6.541134 45 H 5.419245 6.517937 6.812283 6.091307 4.901675 46 H 6.433253 7.420247 7.299555 6.144494 4.914651 47 H 6.774071 7.930418 8.086452 7.124095 5.812645 48 H 7.825999 8.928268 8.927693 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418137 7.181272 7.194999 33 H 3.148047 3.671404 4.080004 4.070446 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024525 9.210550 37 H 8.335441 9.140002 10.509796 11.159168 10.518707 38 H 10.049593 10.624889 12.010008 12.843268 12.381177 39 H 8.134135 8.165341 9.447625 10.583621 10.567287 40 H 5.881402 6.107209 7.446023 8.457269 8.301778 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651466 4.732515 5.438064 5.221075 47 H 4.004029 4.723070 5.635209 5.956308 5.402182 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025819 4.972429 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850858 8.751710 8.539434 5.213479 5.205135 37 H 9.141930 8.403179 9.278351 5.631121 6.814874 38 H 11.035666 9.149032 10.906035 7.020034 8.938921 39 H 9.429270 7.385800 9.487542 5.010211 8.078591 40 H 7.113806 6.459265 7.565786 2.740117 5.624283 41 H 3.368893 5.262533 4.235287 3.170664 4.520359 42 H 3.389605 7.961207 4.837420 6.929718 6.060475 43 H 2.135752 7.984409 4.096578 6.552621 4.572643 44 H 2.806451 5.153991 2.676923 3.641783 2.556999 45 H 4.104404 4.599014 3.786425 2.555019 3.024797 46 H 4.246088 7.405781 6.245015 2.639539 3.062179 47 H 4.424393 8.587177 6.821990 3.871031 2.512281 48 H 3.062548 7.870446 5.725249 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801702 10.082845 7.316276 5.416267 42 H 11.087529 12.242298 13.914811 11.558847 9.475855 43 H 9.723422 11.167098 13.133732 11.532092 9.223461 44 H 6.023889 7.103665 9.055064 8.290367 6.096572 45 H 4.826070 5.525850 7.338629 6.660666 4.587146 46 H 5.803144 6.868304 8.444936 6.372311 4.036967 47 H 5.371106 6.958241 8.858596 7.544071 5.157590 48 H 6.700433 8.105745 9.917380 8.081587 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490525 6.393230 6.056354 4.762130 4.403986 47 H 4.891517 6.870276 5.982081 4.903900 4.822649 48 H 3.550611 5.129083 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599854010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000040 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2308 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 728 42. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000068 0.000000568 0.000000262 2 9 0.000000339 0.000001050 0.000000626 3 9 -0.000000286 0.000000476 -0.000000070 4 8 -0.000000111 -0.000000047 -0.000000042 5 7 0.000000539 -0.000000151 0.000000472 6 7 0.000000619 -0.000000500 0.000000242 7 7 0.000001037 -0.000000426 0.000000570 8 7 -0.000000175 0.000000048 -0.000000306 9 7 -0.000000461 -0.000002037 -0.000001128 10 6 0.000000831 -0.000000642 0.000000286 11 6 0.000000813 -0.000000132 0.000000549 12 6 0.000000448 0.000000206 0.000000382 13 6 0.000000023 0.000000360 0.000000118 14 6 -0.000000190 0.000000540 0.000000127 15 6 -0.000000544 0.000000824 -0.000000089 16 6 -0.000000126 0.000000422 0.000000109 17 6 -0.000000192 0.000000184 0.000000057 18 6 -0.000000137 -0.000000087 -0.000000196 19 6 -0.000000405 -0.000001692 -0.000000956 20 6 -0.000000152 -0.000000570 -0.000000358 21 6 -0.000000103 -0.000000720 -0.000000303 22 6 -0.000000203 -0.000001117 -0.000000536 23 6 -0.000000272 -0.000001356 -0.000000720 24 6 -0.000000422 -0.000001108 -0.000000749 25 6 -0.000000403 -0.000000716 -0.000000614 26 6 0.000000034 0.000000563 0.000000172 27 6 -0.000000218 0.000000435 0.000000132 28 6 -0.000000170 0.000000627 0.000000149 29 6 -0.000000017 0.000000978 0.000000336 30 6 0.000000095 0.000001129 0.000000595 31 6 0.000000205 0.000000875 0.000000502 32 1 0.000000874 -0.000001026 0.000000254 33 1 0.000000820 0.000000251 0.000000684 34 1 -0.000000105 -0.000000114 -0.000000181 35 1 -0.000000004 0.000000859 0.000000339 36 1 -0.000000062 0.000000118 0.000000044 37 1 0.000000041 -0.000000598 -0.000000187 38 1 -0.000000080 -0.000001265 -0.000000535 39 1 -0.000000575 -0.000001279 -0.000000933 40 1 -0.000000461 -0.000000586 -0.000000561 41 1 -0.000000267 0.000000155 -0.000000128 42 1 -0.000000047 0.000001148 0.000000385 43 1 0.000000239 0.000001409 0.000000707 44 1 0.000000600 0.000000431 0.000000623 45 1 0.000000473 0.000000025 0.000000321 46 1 -0.000000684 0.000000541 -0.000000292 47 1 -0.000000662 0.000000979 -0.000000121 48 1 -0.000000564 0.000000966 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000116 RMS 0.000000031 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= -5.00D-12 DEPred=-1.44D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 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 0.00298 0.00324 0.00413 0.00672 Eigenvalues --- 0.00807 0.00958 0.01125 0.01402 0.01638 Eigenvalues --- 0.01807 0.01926 0.02049 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02499 0.02527 0.03251 0.04663 0.04689 Eigenvalues --- 0.04926 0.05133 0.05473 0.05554 0.05596 Eigenvalues --- 0.05801 0.05967 0.06758 0.06891 0.07355 Eigenvalues --- 0.07456 0.08562 0.08612 0.09837 0.12767 Eigenvalues --- 0.15104 0.15610 0.15788 0.15841 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16085 0.16173 0.16905 0.18331 Eigenvalues --- 0.19028 0.19423 0.20852 0.22017 0.22115 Eigenvalues --- 0.22397 0.22950 0.23276 0.23412 0.23996 Eigenvalues --- 0.24427 0.24658 0.24853 0.24939 0.25008 Eigenvalues --- 0.25160 0.25343 0.25821 0.26126 0.27337 Eigenvalues --- 0.27810 0.29574 0.29844 0.30658 0.31475 Eigenvalues --- 0.32895 0.33645 0.34452 0.34506 0.34539 Eigenvalues --- 0.34634 0.34691 0.34820 0.35338 0.35419 Eigenvalues --- 0.35426 0.35468 0.35495 0.35496 0.35671 Eigenvalues --- 0.35810 0.35970 0.36059 0.36657 0.36909 Eigenvalues --- 0.40300 0.40378 0.41111 0.42060 0.42458 Eigenvalues --- 0.43018 0.44584 0.45516 0.46009 0.46745 Eigenvalues --- 0.46851 0.46972 0.47585 0.47812 0.48095 Eigenvalues --- 0.48428 0.49090 0.49389 0.51078 0.51783 Eigenvalues --- 0.52595 0.53976 0.54357 0.56556 0.59618 Eigenvalues --- 0.63236 0.68207 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.58699920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76593558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00001 -0.00001 2.57680 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54077 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00001 -0.00001 -0.60481 D19 -2.64493 -0.00000 0.00000 -0.00001 -0.00001 -2.64494 D20 -0.00087 -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 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 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0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.911101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976607 6.695389 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386992 9.360144 -0.036058 4 8 0 1.081036 8.426397 4.479610 5 7 0 1.111824 11.204078 5.090518 6 7 0 2.122454 10.931596 5.940781 7 7 0 2.691259 12.623071 4.552814 8 7 0 -0.489715 7.380874 6.490456 9 7 0 3.765523 4.212391 11.970405 10 6 0 3.042678 11.807299 5.578970 11 6 0 1.467964 12.209515 4.271975 12 6 0 -0.110352 10.433932 5.116187 13 6 0 -0.055257 9.193685 4.184244 14 6 0 -1.352897 8.342843 4.379038 15 6 0 -1.366128 7.118937 3.456154 16 6 0 -1.476022 7.894197 5.808476 17 6 0 -2.183964 7.277352 8.050515 18 6 0 -0.864690 7.031798 7.769188 19 6 0 2.980425 4.692460 11.260117 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115394 6.360284 10.059254 22 6 0 0.815455 5.786644 10.908692 23 6 0 2.015180 5.282157 10.387290 24 6 0 2.268709 5.360212 9.011604 25 6 0 1.328076 5.933215 8.170886 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719916 0.665793 29 6 0 0.336112 10.505726 0.054413 30 6 0 -0.782376 10.869070 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000060 11.862250 6.079877 33 1 0 0.813334 12.606008 3.508323 34 1 0 0.898009 7.979859 5.329454 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733961 7.069995 8.957307 37 1 0 -1.029293 6.766942 10.479606 38 1 0 0.623726 5.734110 11.974936 39 1 0 3.197108 4.969603 8.608867 40 1 0 1.518942 5.987346 7.104959 41 1 0 1.958302 8.675424 2.423414 42 1 0 0.459680 10.823439 -0.974743 43 1 0 -1.569167 11.481951 0.371104 44 1 0 -0.941529 11.084426 4.839189 45 1 0 -0.251351 10.109633 6.148701 46 1 0 -0.485232 6.498886 3.638143 47 1 0 -2.260583 6.517142 3.635748 48 1 0 -1.365661 7.427279 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441369 3.879134 5.595349 2.844234 0.000000 6 N 5.931136 5.179598 6.185632 3.081492 1.348542 7 N 7.626778 5.319687 5.638885 4.495582 2.190270 8 N 2.553703 5.260916 7.401915 2.757513 4.375116 9 N 9.342813 12.683437 13.136014 9.004239 10.161626 10 C 7.211563 5.837955 6.160116 4.060434 2.081023 11 C 6.590681 4.012590 5.246206 3.808518 1.344526 12 C 4.083921 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595039 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770205 4.068424 5.337583 19 C 8.183175 11.567613 12.236953 7.970272 9.162794 20 C 3.979681 7.629905 9.467248 4.744796 6.048233 21 C 4.695256 8.721895 10.824806 6.068995 7.046754 22 C 6.069253 9.946383 11.620120 6.954993 7.955349 23 C 6.759237 10.210645 11.198857 6.757185 7.996311 24 C 6.292593 9.301333 9.893110 5.599198 7.131905 25 C 4.977816 7.982391 8.956511 4.461223 6.108800 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607705 4.795986 4.704846 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998875 6.913073 6.801999 4.783998 3.123128 33 H 6.772051 3.405006 5.057141 4.299327 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843446 37 H 4.419114 8.734594 11.356711 6.573221 7.301700 38 H 6.765921 10.809667 12.669697 7.977309 8.806475 39 H 7.118197 9.739931 9.729741 5.786013 7.456263 40 H 4.921997 7.361014 7.945023 3.610150 5.606961 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146852 2.310685 6.149816 3.359343 2.072134 45 H 3.494249 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471400 2.622320 5.176757 47 H 3.462214 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430684 0.000000 9 N 9.176261 11.265622 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952666 0.000000 11 C 2.201441 1.321496 5.663033 11.335721 2.085602 12 C 2.431676 3.599826 3.369524 10.035451 3.470145 13 C 3.293658 4.409069 2.965409 10.001797 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925356 3.169180 10.357331 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981947 17 C 6.029073 8.036071 2.305424 7.756025 7.344845 18 C 5.241615 7.365607 1.377539 6.858436 6.547517 19 C 8.243681 10.390676 6.482215 1.162477 9.104957 20 C 5.630086 7.867032 2.461140 5.389752 6.853888 21 C 6.547265 8.798903 3.730689 4.829850 7.727635 22 C 7.270415 9.521165 4.875023 3.508333 8.343546 23 C 7.190210 9.401448 5.085708 2.591207 8.170261 24 C 6.363307 8.532789 4.248313 3.508909 7.344858 25 C 5.530663 7.726765 2.867739 4.831016 6.645507 26 C 4.018180 4.363532 4.421577 11.335379 4.647607 27 C 4.390454 4.473138 5.177654 11.501119 4.770122 28 C 5.474508 5.047086 6.526914 12.814300 5.615487 29 C 6.166174 5.501407 7.202037 13.905315 6.288109 30 C 5.907765 5.408301 6.683562 13.778333 6.195137 31 C 4.902541 4.858826 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356838 9.657829 1.081900 33 H 3.230216 2.148920 6.155735 12.279049 3.145710 34 H 3.253574 5.037692 1.905908 8.155898 4.394447 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898997 8.925762 3.349424 7.712843 8.199071 37 H 6.919450 9.124890 4.072023 5.633690 8.124185 38 H 8.103770 10.335395 5.833619 3.490922 9.145673 39 H 6.619587 8.676580 4.888205 3.492335 7.480522 40 H 5.115188 7.205597 2.520761 5.645366 6.206631 41 H 4.182001 4.544831 4.920313 10.692509 4.576248 42 H 7.113437 6.226758 8.275374 14.906757 7.112736 43 H 6.704644 6.077835 7.445167 14.691806 6.963966 44 H 3.259578 3.955577 4.080088 10.965192 4.116275 45 H 2.520676 4.186071 2.760388 9.208961 3.749305 46 H 5.634811 6.959337 2.985567 9.629307 6.662748 47 H 6.634124 7.914804 3.468626 10.540035 7.738633 48 H 6.076927 6.932235 4.175812 11.318468 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669372 4.379720 4.263889 3.667465 4.342959 19 C 10.374381 8.959089 8.918765 8.913598 9.256466 20 C 7.386079 5.359539 5.276007 4.929746 5.473944 21 C 8.379327 6.405353 6.522846 6.142216 6.763196 22 C 9.258783 7.483817 7.588430 7.339775 7.878746 23 C 9.256609 7.670932 7.620008 7.537296 7.927651 24 C 8.367689 6.824723 6.587847 6.593390 6.867909 25 C 7.390062 5.626430 5.332691 5.231830 5.558181 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723934 3.582616 2.532694 3.619726 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660688 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211551 6.628214 7.627511 33 H 1.081163 2.855930 3.585424 4.860583 5.904297 34 H 4.396942 2.661720 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625113 6.561823 6.816847 6.309130 7.040329 38 H 10.098476 8.346834 8.551290 8.271046 8.857026 39 H 8.614807 7.279904 6.928061 7.069141 7.210632 40 H 6.836942 5.136335 4.614031 4.607220 4.787265 41 H 4.018384 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068608 4.220159 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281073 6.755798 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958929 12.719614 9.088175 31 C 4.527883 6.852953 6.606900 11.479989 7.760444 32 H 6.768055 7.946500 7.060653 8.903957 7.156896 33 H 5.721277 7.616421 7.214051 11.287641 8.079036 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746593 6.893157 42 H 7.638028 10.050815 9.622205 13.915275 10.609183 43 H 6.515034 8.776672 8.662089 13.614939 9.866108 44 H 3.376798 5.133232 5.001459 9.872551 6.121830 45 H 2.554159 3.920931 3.532029 8.118911 4.475621 46 H 2.763857 4.791735 4.182525 8.565538 5.078162 47 H 2.689343 4.480397 4.393030 9.430198 5.579029 48 H 3.434342 5.703699 5.399233 10.233816 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070189 9.021979 7.912637 6.702631 27 C 8.693318 9.599913 9.351898 8.128948 7.045050 28 C 10.076078 10.982820 10.710407 9.465630 8.406327 29 C 10.839068 11.845458 11.699286 10.509163 9.368511 30 C 10.323064 11.429476 11.446219 10.350767 9.121003 31 C 8.969711 10.100031 10.178276 9.135245 7.873611 32 H 7.940027 8.388812 8.111176 7.339557 6.831199 33 H 9.098698 10.063260 10.119457 9.214433 8.156631 34 H 5.101080 5.995407 5.840151 4.722245 3.528094 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928288 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656837 7.381818 6.399245 42 H 11.916357 12.911698 12.736608 11.525909 10.407255 43 H 11.054645 12.213259 12.312959 11.263357 10.000954 44 H 7.088660 8.245748 8.555108 7.776972 6.541123 45 H 5.419274 6.517962 6.812292 6.091298 4.901662 46 H 6.433247 7.420240 7.299553 6.144498 4.914655 47 H 6.774059 7.930407 8.086449 7.124100 5.812652 48 H 7.825995 8.928264 8.927692 7.816103 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418152 7.181287 7.195011 33 H 3.148034 3.671383 4.079984 4.070432 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335462 9.140020 10.509815 11.159188 10.518729 38 H 10.049609 10.624903 12.010022 12.843283 12.381193 39 H 8.134117 8.165321 9.447605 10.583602 10.567270 40 H 5.881379 6.107185 7.446000 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025815 4.972418 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850860 8.751705 8.539447 5.213480 5.205135 37 H 9.141952 8.403224 9.278402 5.631139 6.814883 38 H 11.035683 9.149069 10.906075 7.020047 8.938927 39 H 9.429253 7.385737 9.487497 5.010194 8.078585 40 H 7.113786 6.459198 7.565735 2.740088 5.624276 41 H 3.368892 5.262543 4.235265 3.170663 4.520359 42 H 3.389605 7.961224 4.837407 6.929718 6.060476 43 H 2.135752 7.984422 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676930 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555022 3.024794 46 H 4.246085 7.405781 6.245003 2.639540 3.062179 47 H 4.424392 8.587176 6.821985 3.871031 2.512282 48 H 3.062546 7.870450 5.725239 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082857 7.316255 5.416241 42 H 11.087529 12.242317 13.914826 11.558828 9.475834 43 H 9.723424 11.167120 13.133749 11.532076 9.223442 44 H 6.023899 7.103708 9.055098 8.290347 6.096544 45 H 4.826076 5.525894 7.338663 6.660645 4.587114 46 H 5.803141 6.868295 8.444927 6.372317 4.036979 47 H 5.371101 6.958223 8.858580 7.544082 5.157608 48 H 6.700430 8.105741 9.917375 8.081590 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490522 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903902 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600031413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000025 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000033 0.000000594 0.000000219 2 9 0.000000303 0.000001066 0.000000647 3 9 -0.000000342 0.000000500 -0.000000032 4 8 -0.000000100 0.000000018 -0.000000173 5 7 0.000000650 -0.000000104 0.000000355 6 7 0.000000709 -0.000000559 0.000000353 7 7 0.000000849 -0.000000444 0.000000501 8 7 -0.000000151 0.000000006 -0.000000044 9 7 -0.000000398 -0.000002065 -0.000001071 10 6 0.000000811 -0.000000736 0.000000316 11 6 0.000000816 0.000000020 0.000000576 12 6 0.000000465 0.000000111 0.000000365 13 6 0.000000080 0.000000361 0.000000193 14 6 -0.000000124 0.000000598 0.000000125 15 6 -0.000000543 0.000000773 -0.000000079 16 6 -0.000000200 0.000000394 0.000000000 17 6 -0.000000000 0.000000177 -0.000000045 18 6 -0.000000196 -0.000000177 -0.000000060 19 6 -0.000000608 -0.000001592 -0.000001145 20 6 -0.000000229 -0.000000506 -0.000000366 21 6 -0.000000088 -0.000000724 -0.000000356 22 6 0.000000027 -0.000001162 -0.000000599 23 6 -0.000000295 -0.000001340 -0.000000682 24 6 -0.000000490 -0.000001158 -0.000000625 25 6 -0.000000336 -0.000000781 -0.000000534 26 6 0.000000013 0.000000554 0.000000269 27 6 -0.000000066 0.000000403 -0.000000012 28 6 -0.000000191 0.000000649 0.000000108 29 6 -0.000000015 0.000000980 0.000000382 30 6 0.000000177 0.000001117 0.000000491 31 6 0.000000080 0.000000970 0.000000427 32 1 0.000000894 -0.000001029 0.000000253 33 1 0.000000826 0.000000236 0.000000714 34 1 -0.000000197 -0.000000134 -0.000000078 35 1 -0.000000017 0.000000895 0.000000322 36 1 0.000000004 0.000000129 0.000000022 37 1 0.000000045 -0.000000537 -0.000000189 38 1 -0.000000065 -0.000001225 -0.000000558 39 1 -0.000000619 -0.000001295 -0.000000926 40 1 -0.000000492 -0.000000616 -0.000000600 41 1 -0.000000254 0.000000147 -0.000000120 42 1 -0.000000048 0.000001134 0.000000427 43 1 0.000000249 0.000001395 0.000000732 44 1 0.000000568 0.000000430 0.000000563 45 1 0.000000454 0.000000023 0.000000377 46 1 -0.000000675 0.000000537 -0.000000289 47 1 -0.000000682 0.000000975 -0.000000116 48 1 -0.000000567 0.000000989 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000242 RMS 0.000000045 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= 4.55D-12 DEPred=-6.91D-12 R=-6.58D-01 Trust test=-6.58D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00179 0.00291 0.00324 0.00410 0.00657 Eigenvalues --- 0.00810 0.00962 0.01135 0.01401 0.01638 Eigenvalues --- 0.01807 0.01927 0.02052 0.02076 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02252 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02499 0.02529 0.03253 0.04664 0.04689 Eigenvalues --- 0.04960 0.05137 0.05472 0.05553 0.05597 Eigenvalues --- 0.05825 0.05992 0.06756 0.06893 0.07367 Eigenvalues --- 0.07449 0.08574 0.08613 0.09845 0.12761 Eigenvalues --- 0.15069 0.15606 0.15793 0.15851 0.15963 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16085 0.16171 0.16892 0.18417 Eigenvalues --- 0.19044 0.19428 0.20833 0.22021 0.22190 Eigenvalues --- 0.22461 0.22951 0.23276 0.23418 0.23994 Eigenvalues --- 0.24439 0.24660 0.24852 0.24941 0.25007 Eigenvalues --- 0.25159 0.25339 0.25821 0.26144 0.27304 Eigenvalues --- 0.27804 0.29571 0.29834 0.30638 0.31466 Eigenvalues --- 0.32881 0.33647 0.34454 0.34507 0.34540 Eigenvalues --- 0.34649 0.34691 0.34820 0.35338 0.35419 Eigenvalues --- 0.35426 0.35468 0.35496 0.35496 0.35671 Eigenvalues --- 0.35810 0.35969 0.36065 0.36654 0.36913 Eigenvalues --- 0.40312 0.40379 0.41063 0.42047 0.42461 Eigenvalues --- 0.43003 0.44627 0.45512 0.46072 0.46767 Eigenvalues --- 0.46845 0.46968 0.47584 0.47810 0.48094 Eigenvalues --- 0.48417 0.49076 0.49442 0.51095 0.51803 Eigenvalues --- 0.52611 0.53979 0.54367 0.56546 0.59615 Eigenvalues --- 0.63187 0.68219 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.26557465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78680787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.963677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976602 6.695384 2 9 0 -1.994763 10.815127 2.800210 3 9 0 2.387004 9.360163 -0.036052 4 8 0 1.081040 8.426393 4.479609 5 7 0 1.111815 11.204078 5.090521 6 7 0 2.122455 10.931592 5.940770 7 7 0 2.691230 12.623097 4.552826 8 7 0 -0.489713 7.380863 6.490450 9 7 0 3.765517 4.212387 11.970407 10 6 0 3.042667 11.807311 5.578965 11 6 0 1.467936 12.209533 4.271993 12 6 0 -0.110356 10.433923 5.116191 13 6 0 -0.055255 9.193679 4.184244 14 6 0 -1.352893 8.342834 4.379032 15 6 0 -1.366118 7.118928 3.456147 16 6 0 -1.476020 7.894186 5.808470 17 6 0 -2.183962 7.277351 8.050511 18 6 0 -0.864688 7.031794 7.769184 19 6 0 2.980420 4.692455 11.260118 20 6 0 0.122880 6.437196 8.679383 21 6 0 -0.115367 6.360340 10.059259 22 6 0 0.815481 5.786700 10.908699 23 6 0 2.015177 5.282154 10.387290 24 6 0 2.268681 5.360151 9.011596 25 6 0 1.328050 5.933155 8.170877 26 6 0 0.068981 9.646647 2.734865 27 6 0 1.185382 9.289441 1.978300 28 6 0 1.299927 9.719929 0.665797 29 6 0 0.336120 10.505738 0.054419 30 6 0 -0.782371 10.869075 0.796881 31 6 0 -0.895016 10.438602 2.108457 32 1 0 4.000053 11.862263 6.079864 33 1 0 0.813294 12.606032 3.508354 34 1 0 0.898012 7.979852 5.329451 35 1 0 -2.211511 8.977290 4.142462 36 1 0 -2.733957 7.069995 8.957305 37 1 0 -1.029243 6.767048 10.479614 38 1 0 0.623772 5.734212 11.974949 39 1 0 3.197059 4.969496 8.608854 40 1 0 1.518896 5.987243 7.104943 41 1 0 1.958310 8.675432 2.423416 42 1 0 0.459690 10.823456 -0.974737 43 1 0 -1.569162 11.481955 0.371109 44 1 0 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6.333824 9.519682 4.973115 5.919702 18 C 2.540641 6.346762 8.770206 4.068423 5.337579 19 C 8.183173 11.567610 12.236956 7.970272 9.162797 20 C 3.979680 7.629900 9.467249 4.744795 6.048230 21 C 4.695257 8.721872 10.824792 6.068975 7.046710 22 C 6.069254 9.946364 11.620108 6.954977 7.955312 23 C 6.759235 10.210641 11.198860 6.757184 7.996312 24 C 6.292590 9.301346 9.893131 5.599218 7.131946 25 C 4.977813 7.982406 8.956531 4.461245 6.108844 26 C 5.260863 2.372478 3.623988 2.357417 3.010350 27 C 6.418398 3.621682 2.346596 2.648072 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945795 5.143123 30 C 6.922453 2.342249 3.607704 4.795986 4.704840 31 C 5.602147 1.352678 4.066154 3.684582 3.675055 32 H 7.998876 6.913063 6.801975 4.784000 3.123128 33 H 6.772031 3.404996 5.057178 4.299350 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240129 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447727 7.244463 10.599508 6.036867 6.843436 37 H 4.419116 8.734554 11.356682 6.573186 7.301622 38 H 6.765923 10.809638 12.669675 7.977283 8.806416 39 H 7.118194 9.739957 9.729777 5.786047 7.456335 40 H 4.921991 7.361046 7.945062 3.610201 5.607047 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112078 43 H 7.364162 2.554667 4.507664 5.765397 5.434861 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648746 5.471408 2.622319 5.176760 47 H 3.462223 4.386516 6.569994 3.940022 5.954566 48 H 4.608836 3.468044 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430693 0.000000 9 N 9.176268 11.265640 7.627329 0.000000 10 C 1.320823 1.357194 5.736022 9.952683 0.000000 11 C 2.201441 1.321495 5.663038 11.335731 2.085602 12 C 2.431677 3.599826 3.369521 10.035446 3.470145 13 C 3.293653 4.409075 2.965408 10.001795 4.286425 14 C 4.606381 5.891162 2.475592 10.044286 5.723931 15 C 5.734100 6.925363 3.169179 10.357330 6.776774 16 C 4.710877 6.426913 1.304377 8.888128 5.981952 17 C 6.029073 8.036062 2.305424 7.756022 7.344843 18 C 5.241617 7.365608 1.377539 6.858435 6.547521 19 C 8.243689 10.390692 6.482214 1.162477 9.104973 20 C 5.630089 7.867037 2.461139 5.389750 6.853895 21 C 6.547225 8.798859 3.730684 4.829850 7.727593 22 C 7.270380 9.521128 4.875019 3.508333 8.343511 23 C 7.190216 9.401460 5.085707 2.591207 8.170275 24 C 6.363358 8.532852 4.248317 3.508909 7.344922 25 C 5.530717 7.726828 2.867744 4.831016 6.645571 26 C 4.018167 4.363534 4.421577 11.335378 4.647599 27 C 4.390437 4.473145 5.177656 11.501121 4.770111 28 C 5.474488 5.047089 6.526915 12.814303 5.615472 29 C 6.166156 5.501402 7.202038 13.905316 6.288092 30 C 5.907751 5.408292 6.683562 13.778333 6.195122 31 C 4.902529 4.858819 5.358722 12.559633 5.424310 32 H 2.100207 2.150286 6.356849 9.657852 1.081900 33 H 3.230217 2.148920 6.155739 12.279057 3.145710 34 H 3.253574 5.037708 1.905909 8.155898 4.394456 35 H 5.082959 6.123494 3.320575 10.941018 6.138318 36 H 6.898996 8.925750 3.349423 7.712838 8.199068 37 H 6.919374 9.124804 4.072013 5.633691 8.124103 38 H 8.103711 10.335329 5.833613 3.490921 9.145610 39 H 6.619671 8.676684 4.888212 3.492334 7.480627 40 H 5.115289 7.205708 2.520772 5.645366 6.206744 41 H 4.181983 4.544846 4.920315 10.692512 4.576241 42 H 7.113418 6.226752 8.275375 14.906759 7.112717 43 H 6.704630 6.077821 7.445167 14.691805 6.963950 44 H 3.259581 3.955572 4.080081 10.965184 4.116275 45 H 2.520681 4.186070 2.760384 9.208953 3.749308 46 H 5.634807 6.959350 2.985565 9.629305 6.662751 47 H 6.634122 7.914810 3.468626 10.540035 7.738635 48 H 6.076920 6.932241 4.175811 11.318466 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883173 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206940 4.782679 4.811625 3.912249 4.669277 18 C 6.669367 4.379711 4.263886 3.667465 4.342961 19 C 10.374390 8.959084 8.918763 8.913597 9.256465 20 C 7.386078 5.359530 5.276003 4.929745 5.473945 21 C 8.379282 6.405312 6.522824 6.142209 6.763204 22 C 9.258745 7.483783 7.588411 7.339770 7.878753 23 C 9.256614 7.670925 7.620006 7.537295 7.927650 24 C 8.367740 6.824746 6.587864 6.593394 6.867902 25 C 7.390114 5.626458 5.332710 5.231835 5.558173 26 C 3.299730 2.514494 1.523586 2.534747 2.994849 27 C 3.723950 3.582616 2.532694 3.619727 3.661326 28 C 4.385317 4.722784 3.806957 4.766755 4.653928 29 C 4.687415 5.081932 4.350877 5.121835 5.093118 30 C 4.351680 4.392881 3.848360 4.420316 4.634226 31 C 3.660687 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081163 2.855929 3.585437 4.860587 5.904310 34 H 4.396958 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125448 5.740509 5.870910 4.948539 5.668872 37 H 8.625028 6.561755 6.816809 6.309117 7.040341 38 H 10.098412 8.346783 8.551262 8.271038 8.857037 39 H 8.614892 7.279949 6.928091 7.069149 7.210620 40 H 6.837039 5.136396 4.614073 4.607231 4.787247 41 H 4.018404 3.823965 2.724617 3.859938 3.813274 42 H 5.519596 6.129933 5.434742 6.172664 6.057212 43 H 4.997023 5.073686 4.697672 5.095518 5.347400 44 H 2.719040 1.091203 2.188454 2.810199 4.221156 45 H 3.299641 1.091392 2.176352 2.732520 4.175740 46 H 6.068622 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862969 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798544 24 C 5.541132 4.942203 3.762444 2.451171 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401809 26 C 3.860725 6.240626 5.749223 10.281072 6.755797 27 C 4.868265 7.229989 6.544776 10.512211 7.359941 28 C 6.122605 8.522773 7.897451 11.846484 8.739527 29 C 6.573671 8.983919 8.545632 12.897840 9.538790 30 C 5.869168 8.214627 7.958926 12.719613 9.088172 31 C 4.527882 6.852949 6.606897 11.479988 7.760441 32 H 6.768062 7.946503 7.060661 8.903978 7.156907 33 H 5.721275 7.616402 7.214044 11.287647 8.079032 34 H 2.423391 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825934 2.737576 2.728296 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183335 5.881609 4.632052 2.674488 3.407299 40 H 3.779788 4.033563 2.685847 4.591079 2.151785 41 H 4.885034 7.125816 6.264830 9.746595 6.893159 42 H 7.638028 10.050813 9.622204 13.915276 10.609182 43 H 6.515033 8.776668 8.662086 13.614938 9.866105 44 H 3.376789 5.133214 5.001445 9.872543 6.121817 45 H 2.554157 3.920918 3.532017 8.118902 4.475610 46 H 2.763857 4.791740 4.182527 8.565536 5.078164 47 H 2.689344 4.480406 4.393035 9.430199 5.579033 48 H 3.434342 5.703704 5.399235 10.233814 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029979 9.070172 9.021978 7.912654 6.702650 27 C 8.693301 9.599899 9.351899 8.128967 7.045071 28 C 10.076062 10.982805 10.710408 9.465649 8.406347 29 C 10.839050 11.845443 11.699286 10.509181 9.368529 30 C 10.323044 11.429459 11.446218 10.350783 9.121020 31 C 8.969690 10.100013 10.178274 9.135260 7.873628 32 H 7.939989 8.388779 8.111195 7.339630 6.831271 33 H 9.098651 10.063221 10.119460 9.214479 8.156678 34 H 5.101063 5.995393 5.840151 4.722262 3.528116 35 H 6.800790 8.069976 8.397428 7.540841 6.166310 36 H 2.928298 4.248917 5.272144 5.287050 4.290778 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036087 8.656839 7.381839 6.399267 42 H 11.916340 12.911682 12.736609 11.525927 10.407273 43 H 11.054624 12.213241 12.312957 11.263372 10.000970 44 H 7.088616 8.245710 8.555098 7.776991 6.541145 45 H 5.419228 6.517923 6.812282 6.091319 4.901688 46 H 6.433256 7.420248 7.299552 6.144488 4.914643 47 H 6.774079 7.930424 8.086450 7.124087 5.812637 48 H 7.826000 8.928269 8.927691 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617054 5.600412 6.418130 7.181264 7.194992 33 H 3.148054 3.671416 4.080016 4.070454 3.593780 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335426 9.139988 10.509783 11.159154 10.518693 38 H 10.049582 10.624879 12.009997 12.843257 12.381166 39 H 8.134148 8.165355 9.447639 10.583634 10.567300 40 H 5.881418 6.107227 7.446039 8.457284 8.301793 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051174 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732518 5.438067 5.221078 47 H 4.004030 4.723071 5.635211 5.956310 5.402184 48 H 2.662847 3.187460 3.923793 4.232186 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462243 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025823 4.972436 0.000000 35 H 2.829447 7.117593 4.766478 3.474617 0.000000 36 H 7.850856 8.751707 8.539424 5.213478 5.205135 37 H 9.141915 8.403144 9.278316 5.631109 6.814868 38 H 11.035655 9.149006 10.906010 7.020025 8.938917 39 H 9.429282 7.385854 9.487578 5.010224 8.078595 40 H 7.113821 6.459318 7.565825 2.740138 5.624288 41 H 3.368892 5.262530 4.235300 3.170663 4.520359 42 H 3.389605 7.961199 4.837428 6.929718 6.060475 43 H 2.135752 7.984402 4.096579 6.552621 4.572643 44 H 2.806451 5.153991 2.676920 3.641784 2.556998 45 H 4.104404 4.599015 3.786423 2.555019 3.024798 46 H 4.246090 7.405782 6.245023 2.639537 3.062179 47 H 4.424394 8.587178 6.821993 3.871030 2.512281 48 H 3.062550 7.870444 5.725255 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707955 2.456671 0.000000 39 H 6.301623 4.959089 4.305484 0.000000 40 H 4.763439 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801689 10.082835 7.316291 5.416285 42 H 11.087528 12.242284 13.914801 11.558860 9.475869 43 H 9.723420 11.167083 13.133721 11.532105 9.223475 44 H 6.023880 7.103636 9.055043 8.290386 6.096596 45 H 4.826063 5.525820 7.338607 6.660686 4.587173 46 H 5.803147 6.868309 8.444939 6.372301 4.036954 47 H 5.371112 6.958254 8.858605 7.544058 5.157573 48 H 6.700436 8.105748 9.917382 8.081581 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562595 7.194341 6.082807 1.772397 0.000000 46 H 3.490528 6.393234 6.056357 4.762130 4.403986 47 H 4.891518 6.870277 5.982082 4.903899 4.822649 48 H 3.550611 5.129085 4.542027 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599471035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000039 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000000558 0.000000266 2 9 0.000000378 0.000001032 0.000000601 3 9 -0.000000267 0.000000469 -0.000000085 4 8 -0.000000073 -0.000000033 -0.000000128 5 7 0.000000591 -0.000000114 0.000000467 6 7 0.000000565 -0.000000451 0.000000275 7 7 0.000001068 -0.000000381 0.000000494 8 7 -0.000000151 0.000000003 -0.000000219 9 7 -0.000000471 -0.000002029 -0.000001141 10 6 0.000000814 -0.000000728 0.000000313 11 6 0.000000720 -0.000000205 0.000000592 12 6 0.000000519 0.000000179 0.000000343 13 6 0.000000018 0.000000460 0.000000107 14 6 -0.000000200 0.000000465 0.000000117 15 6 -0.000000548 0.000000859 -0.000000077 16 6 -0.000000219 0.000000468 0.000000135 17 6 -0.000000118 0.000000205 -0.000000009 18 6 -0.000000095 -0.000000114 -0.000000143 19 6 -0.000000285 -0.000001760 -0.000000844 20 6 -0.000000192 -0.000000539 -0.000000439 21 6 -0.000000112 -0.000000714 -0.000000342 22 6 -0.000000250 -0.000001099 -0.000000520 23 6 -0.000000319 -0.000001331 -0.000000760 24 6 -0.000000428 -0.000001089 -0.000000818 25 6 -0.000000432 -0.000000698 -0.000000597 26 6 0.000000047 0.000000535 0.000000187 27 6 -0.000000191 0.000000419 0.000000119 28 6 -0.000000216 0.000000646 0.000000162 29 6 0.000000008 0.000000972 0.000000324 30 6 0.000000092 0.000001125 0.000000617 31 6 0.000000115 0.000000923 0.000000499 32 1 0.000000897 -0.000001019 0.000000258 33 1 0.000000837 0.000000268 0.000000686 34 1 -0.000000128 -0.000000167 -0.000000076 35 1 0.000000003 0.000000870 0.000000335 36 1 -0.000000069 0.000000112 0.000000041 37 1 0.000000035 -0.000000612 -0.000000183 38 1 -0.000000085 -0.000001278 -0.000000528 39 1 -0.000000565 -0.000001270 -0.000000928 40 1 -0.000000450 -0.000000581 -0.000000559 41 1 -0.000000270 0.000000153 -0.000000126 42 1 -0.000000050 0.000001146 0.000000390 43 1 0.000000244 0.000001406 0.000000703 44 1 0.000000597 0.000000430 0.000000633 45 1 0.000000473 0.000000034 0.000000320 46 1 -0.000000672 0.000000539 -0.000000291 47 1 -0.000000665 0.000000971 -0.000000127 48 1 -0.000000564 0.000000965 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 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 0.000000166 RMS 0.000000044 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= 5.96D-11 DEPred=-1.96D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00175 0.00299 0.00324 0.00414 0.00669 Eigenvalues --- 0.00805 0.00958 0.01126 0.01405 0.01637 Eigenvalues --- 0.01807 0.01926 0.02051 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02252 0.02262 0.02274 0.02297 0.02422 Eigenvalues --- 0.02499 0.02527 0.03250 0.04662 0.04690 Eigenvalues --- 0.04928 0.05132 0.05473 0.05555 0.05596 Eigenvalues --- 0.05797 0.05972 0.06758 0.06890 0.07354 Eigenvalues --- 0.07455 0.08556 0.08613 0.09836 0.12769 Eigenvalues --- 0.15118 0.15608 0.15781 0.15847 0.15962 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16085 0.16175 0.16913 0.18353 Eigenvalues --- 0.19025 0.19420 0.20839 0.22018 0.22111 Eigenvalues --- 0.22413 0.22950 0.23281 0.23413 0.24001 Eigenvalues --- 0.24425 0.24663 0.24855 0.24941 0.25009 Eigenvalues --- 0.25159 0.25341 0.25822 0.26125 0.27350 Eigenvalues --- 0.27812 0.29572 0.29847 0.30658 0.31477 Eigenvalues --- 0.32895 0.33654 0.34451 0.34506 0.34538 Eigenvalues --- 0.34633 0.34691 0.34819 0.35338 0.35419 Eigenvalues --- 0.35425 0.35468 0.35495 0.35496 0.35671 Eigenvalues --- 0.35810 0.35970 0.36056 0.36663 0.36915 Eigenvalues --- 0.40303 0.40377 0.41075 0.42055 0.42458 Eigenvalues --- 0.43019 0.44599 0.45515 0.46017 0.46754 Eigenvalues --- 0.46857 0.46972 0.47591 0.47811 0.48094 Eigenvalues --- 0.48414 0.49100 0.49417 0.51075 0.51766 Eigenvalues --- 0.52580 0.53971 0.54356 0.56563 0.59617 Eigenvalues --- 0.63234 0.68201 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.26612271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74860665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 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3.14068 D47 -1.07812 -0.00000 0.00000 -0.00000 -0.00000 -1.07813 D48 -0.01190 -0.00000 0.00000 0.00000 0.00000 -0.01190 D49 -3.13820 -0.00000 0.00000 0.00000 0.00000 -3.13820 D50 2.06931 -0.00000 0.00000 0.00000 0.00000 2.06932 D51 -1.05698 -0.00000 0.00000 0.00000 0.00000 -1.05698 D52 -2.11152 0.00000 0.00000 0.00000 0.00000 -2.11152 D53 1.04537 0.00000 0.00000 0.00000 0.00000 1.04537 D54 1.00729 0.00000 0.00000 -0.00000 -0.00000 1.00729 D55 3.10227 0.00000 0.00000 -0.00000 -0.00000 3.10227 D56 -1.09027 0.00000 0.00000 -0.00000 -0.00000 -1.09027 D57 -1.13038 -0.00000 0.00000 -0.00000 -0.00000 -1.13038 D58 0.96460 -0.00000 0.00000 -0.00000 -0.00000 0.96460 D59 3.05524 -0.00000 0.00000 -0.00000 -0.00000 3.05524 D60 3.08697 -0.00000 0.00000 -0.00000 -0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 -0.00000 -0.00000 -1.10124 D62 0.98941 0.00000 0.00000 -0.00000 -0.00000 0.98941 D63 2.36322 0.00000 0.00000 0.00001 0.00001 2.36323 D64 -0.80572 0.00000 0.00000 0.00000 0.00000 -0.80572 D65 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-0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.954773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976606 6.695389 2 9 0 -1.994764 10.815133 2.800209 3 9 0 2.386992 9.360144 -0.036058 4 8 0 1.081036 8.426397 4.479610 5 7 0 1.111824 11.204077 5.090519 6 7 0 2.122453 10.931596 5.940783 7 7 0 2.691260 12.623070 4.552815 8 7 0 -0.489715 7.380873 6.490455 9 7 0 3.765524 4.212394 11.970405 10 6 0 3.042677 11.807298 5.578972 11 6 0 1.467965 12.209513 4.271976 12 6 0 -0.110353 10.433932 5.116187 13 6 0 -0.055257 9.193685 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366128 7.118937 3.456154 16 6 0 -1.476022 7.894197 5.808476 17 6 0 -2.183964 7.277351 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980426 4.692461 11.260117 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115392 6.360286 10.059254 22 6 0 0.815457 5.786646 10.908692 23 6 0 2.015180 5.282158 10.387290 24 6 0 2.268708 5.360211 9.011603 25 6 0 1.328075 5.933213 8.170886 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336112 10.505727 0.054414 30 6 0 -0.782376 10.869070 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862249 6.079881 33 1 0 0.813336 12.606006 3.508323 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733961 7.069995 8.957306 37 1 0 -1.029291 6.766946 10.479606 38 1 0 0.623728 5.734114 11.974936 39 1 0 3.197107 4.969600 8.608866 40 1 0 1.518941 5.987343 7.104958 41 1 0 1.958301 8.675424 2.423414 42 1 0 0.459680 10.823440 -0.974743 43 1 0 -1.569166 11.481951 0.371105 44 1 0 -0.941529 11.084426 4.839189 45 1 0 -0.251352 10.109632 6.148701 46 1 0 -0.485232 6.498886 3.638143 47 1 0 -2.260583 6.517142 3.635747 48 1 0 -1.365661 7.427279 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879134 5.595349 2.844233 0.000000 6 N 5.931135 5.179598 6.185634 3.081492 1.348542 7 N 7.626778 5.319688 5.638885 4.495580 2.190270 8 N 2.553703 5.260916 7.401914 2.757513 4.375116 9 N 9.342813 12.683437 13.136013 9.004238 10.161623 10 C 7.211562 5.837956 6.160118 4.060434 2.081023 11 C 6.590681 4.012591 5.246205 3.808516 1.344526 12 C 4.083921 3.009996 5.825409 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068424 5.337582 19 C 8.183175 11.567612 12.236952 7.970271 9.162792 20 C 3.979680 7.629904 9.467247 4.744796 6.048232 21 C 4.695256 8.721894 10.824805 6.068993 7.046751 22 C 6.069253 9.946382 11.620119 6.954992 7.955346 23 C 6.759236 10.210644 11.198857 6.757184 7.996309 24 C 6.292593 9.301333 9.893110 5.599199 7.131904 25 C 4.977815 7.982391 8.956511 4.461223 6.108800 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607705 4.795986 4.704847 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998874 6.913074 6.802001 4.783998 3.123128 33 H 6.772052 3.405007 5.057138 4.299325 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244468 10.599507 6.036869 6.843445 37 H 4.419114 8.734592 11.356710 6.573219 7.301696 38 H 6.765921 10.809666 12.669695 7.977307 8.806471 39 H 7.118197 9.739931 9.729741 5.786013 7.456264 40 H 4.921997 7.361015 7.945024 3.610152 5.606962 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595554 5.990148 6.112085 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146852 2.310685 6.149816 3.359343 2.072135 45 H 3.494249 3.840523 6.765637 2.719266 2.043480 46 H 4.204418 4.648743 5.471400 2.622320 5.176757 47 H 3.462214 4.386515 6.569990 3.940022 5.954565 48 H 4.608831 3.468040 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430683 0.000000 9 N 9.176257 11.265618 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952662 0.000000 11 C 2.201441 1.321496 5.663032 11.335718 2.085602 12 C 2.431676 3.599826 3.369524 10.035449 3.470145 13 C 3.293658 4.409069 2.965409 10.001796 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169179 10.357331 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029071 8.036070 2.305424 7.756024 7.344843 18 C 5.241613 7.365606 1.377539 6.858436 6.547515 19 C 8.243678 10.390672 6.482214 1.162477 9.104953 20 C 5.630084 7.867030 2.461139 5.389752 6.853886 21 C 6.547261 8.798899 3.730689 4.829850 7.727630 22 C 7.270411 9.521160 4.875023 3.508333 8.343541 23 C 7.190207 9.401444 5.085707 2.591207 8.170258 24 C 6.363306 8.532787 4.248313 3.508909 7.344856 25 C 5.530662 7.726765 2.867739 4.831016 6.645506 26 C 4.018180 4.363532 4.421577 11.335378 4.647608 27 C 4.390456 4.473138 5.177654 11.501118 4.770123 28 C 5.474509 5.047086 6.526914 12.814299 5.615488 29 C 6.166175 5.501407 7.202037 13.905314 6.288110 30 C 5.907766 5.408302 6.683562 13.778332 6.195138 31 C 4.902542 4.858826 5.358723 12.559633 5.424322 32 H 2.100207 2.150286 6.356836 9.657824 1.081900 33 H 3.230216 2.148920 6.155735 12.279046 3.145710 34 H 3.253573 5.037691 1.905908 8.155897 4.394446 35 H 5.082958 6.123496 3.320575 10.941019 6.138318 36 H 6.898995 8.925761 3.349424 7.712843 8.199069 37 H 6.919445 9.124886 4.072023 5.633690 8.124179 38 H 8.103765 10.335390 5.833618 3.490922 9.145667 39 H 6.619587 8.676579 4.888205 3.492335 7.480522 40 H 5.115190 7.205598 2.520761 5.645366 6.206632 41 H 4.182002 4.544831 4.920312 10.692508 4.576249 42 H 7.113438 6.226758 8.275374 14.906756 7.112738 43 H 6.704644 6.077836 7.445167 14.691805 6.963967 44 H 3.259578 3.955577 4.080088 10.965191 4.116275 45 H 2.520675 4.186071 2.760388 9.208960 3.749305 46 H 5.634810 6.959336 2.985567 9.629307 6.662747 47 H 6.634123 7.914804 3.468626 10.540035 7.738633 48 H 6.076927 6.932235 4.175812 11.318468 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782691 4.811629 3.912248 4.669272 18 C 6.669371 4.379720 4.263889 3.667465 4.342959 19 C 10.374378 8.959088 8.918764 8.913598 9.256466 20 C 7.386077 5.359539 5.276006 4.929745 5.473944 21 C 8.379324 6.405351 6.522845 6.142216 6.763197 22 C 9.258779 7.483816 7.588429 7.339775 7.878746 23 C 9.256606 7.670931 7.620008 7.537296 7.927651 24 C 8.367688 6.824723 6.587847 6.593390 6.867909 25 C 7.390062 5.626431 5.332691 5.231830 5.558181 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619725 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562015 3.123685 3.613643 32 H 3.130593 4.456936 5.211551 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396941 2.661720 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740521 5.870914 4.948538 5.668866 37 H 8.625109 6.561821 6.816845 6.309129 7.040330 38 H 10.098472 8.346831 8.551288 8.271046 8.857027 39 H 8.614806 7.279904 6.928061 7.069141 7.210631 40 H 6.836943 5.136337 4.614032 4.607220 4.787264 41 H 4.018382 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068607 4.220159 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868263 7.229989 6.544776 10.512209 7.359941 28 C 6.122604 8.522773 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897838 9.538791 30 C 5.869169 8.214630 7.958928 12.719613 9.088174 31 C 4.527883 6.852953 6.606900 11.479988 7.760443 32 H 6.768054 7.946498 7.060651 8.903951 7.156893 33 H 5.721277 7.616421 7.214051 11.287638 8.079035 34 H 2.423391 4.170881 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662089 13.614938 9.866108 44 H 3.376798 5.133232 5.001458 9.872550 6.121829 45 H 2.554159 3.920931 3.532028 8.118910 4.475621 46 H 2.763857 4.791735 4.182525 8.565538 5.078162 47 H 2.689343 4.480397 4.393030 9.430198 5.579029 48 H 3.434342 5.703699 5.399233 10.233816 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021979 7.912637 6.702631 27 C 8.693317 9.599912 9.351898 8.128948 7.045050 28 C 10.076077 10.982819 10.710406 9.465630 8.406327 29 C 10.839067 11.845457 11.699285 10.509163 9.368511 30 C 10.323063 11.429475 11.446218 10.350767 9.121003 31 C 8.969710 10.100030 10.178275 9.135245 7.873611 32 H 7.940022 8.388806 8.111172 7.339555 6.831198 33 H 9.098695 10.063257 10.119455 9.214432 8.156630 34 H 5.101079 5.995406 5.840151 4.722245 3.528094 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656836 7.381818 6.399245 42 H 11.916356 12.911696 12.736608 11.525909 10.407255 43 H 11.054644 12.213258 12.312958 11.263357 10.000955 44 H 7.088658 8.245746 8.555107 7.776973 6.541124 45 H 5.419272 6.517960 6.812291 6.091299 4.901663 46 H 6.433247 7.420240 7.299553 6.144497 4.914654 47 H 6.774060 7.930408 8.086449 7.124100 5.812652 48 H 7.825995 8.928264 8.927692 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418154 7.181289 7.195013 33 H 3.148033 3.671381 4.079981 4.070430 3.593769 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335461 9.140019 10.509813 11.159187 10.518728 38 H 10.049607 10.624902 12.010020 12.843281 12.381192 39 H 8.134118 8.165321 9.447605 10.583602 10.567270 40 H 5.881380 6.107186 7.446001 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025814 4.972417 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850859 8.751703 8.539447 5.213480 5.205135 37 H 9.141951 8.403217 9.278399 5.631138 6.814883 38 H 11.035681 9.149062 10.906072 7.020045 8.938926 39 H 9.429254 7.385736 9.487497 5.010194 8.078585 40 H 7.113787 6.459199 7.565736 2.740089 5.624276 41 H 3.368892 5.262545 4.235262 3.170662 4.520358 42 H 3.389605 7.961226 4.837405 6.929718 6.060476 43 H 2.135752 7.984423 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557002 45 H 4.104403 4.599010 3.786429 2.555022 3.024794 46 H 4.246086 7.405780 6.245002 2.639539 3.062179 47 H 4.424392 8.587176 6.821985 3.871031 2.512282 48 H 3.062546 7.870450 5.725239 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082856 7.316255 5.416242 42 H 11.087529 12.242316 13.914825 11.558828 9.475834 43 H 9.723424 11.167119 13.133748 11.532076 9.223443 44 H 6.023899 7.103706 9.055095 8.290347 6.096546 45 H 4.826076 5.525892 7.338661 6.660646 4.587116 46 H 5.803141 6.868295 8.444927 6.372317 4.036978 47 H 5.371101 6.958224 8.858581 7.544081 5.157607 48 H 6.700430 8.105741 9.917375 8.081590 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393227 6.056352 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550610 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600871753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000038 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3507 3359. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000576 0.000000236 2 9 0.000000273 0.000001074 0.000000666 3 9 -0.000000381 0.000000514 -0.000000003 4 8 -0.000000073 0.000000017 -0.000000235 5 7 0.000000483 -0.000000036 0.000000186 6 7 0.000000953 -0.000000660 0.000000616 7 7 0.000000619 -0.000000597 0.000000528 8 7 -0.000000085 -0.000000026 0.000000004 9 7 -0.000000476 -0.000002018 -0.000001141 10 6 0.000000796 -0.000000649 0.000000192 11 6 0.000001102 0.000000266 0.000000530 12 6 0.000000377 -0.000000034 0.000000342 13 6 0.000000130 0.000000333 0.000000249 14 6 -0.000000101 0.000000593 0.000000124 15 6 -0.000000537 0.000000754 -0.000000077 16 6 -0.000000303 0.000000457 -0.000000107 17 6 0.000000060 0.000000187 -0.000000086 18 6 -0.000000270 -0.000000235 0.000000114 19 6 -0.000000206 -0.000001842 -0.000000783 20 6 -0.000000238 -0.000000490 -0.000000343 21 6 -0.000000089 -0.000000700 -0.000000506 22 6 -0.000000190 -0.000001054 -0.000000538 23 6 -0.000000475 -0.000001234 -0.000000806 24 6 -0.000000472 -0.000001136 -0.000000906 25 6 -0.000000423 -0.000000751 -0.000000498 26 6 0.000000005 0.000000553 0.000000313 27 6 0.000000021 0.000000384 -0.000000089 28 6 -0.000000203 0.000000661 0.000000082 29 6 -0.000000016 0.000000970 0.000000419 30 6 0.000000234 0.000001105 0.000000430 31 6 0.000000020 0.000001031 0.000000376 32 1 0.000000856 -0.000001046 0.000000251 33 1 0.000000820 0.000000199 0.000000752 34 1 -0.000000231 -0.000000131 -0.000000043 35 1 -0.000000028 0.000000913 0.000000321 36 1 0.000000037 0.000000134 -0.000000001 37 1 0.000000075 -0.000000539 -0.000000183 38 1 -0.000000031 -0.000001242 -0.000000509 39 1 -0.000000574 -0.000001328 -0.000000901 40 1 -0.000000485 -0.000000630 -0.000000594 41 1 -0.000000255 0.000000146 -0.000000105 42 1 -0.000000050 0.000001128 0.000000446 43 1 0.000000248 0.000001389 0.000000744 44 1 0.000000554 0.000000460 0.000000534 45 1 0.000000452 0.000000021 0.000000438 46 1 -0.000000671 0.000000539 -0.000000288 47 1 -0.000000688 0.000000977 -0.000000113 48 1 -0.000000566 0.000001000 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000071 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= 9.09D-12 DEPred=-1.95D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00178 0.00289 0.00324 0.00409 0.00646 Eigenvalues --- 0.00811 0.00964 0.01140 0.01403 0.01637 Eigenvalues --- 0.01807 0.01926 0.02052 0.02077 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02189 0.02192 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02425 Eigenvalues --- 0.02499 0.02529 0.03254 0.04665 0.04690 Eigenvalues --- 0.04970 0.05138 0.05474 0.05553 0.05596 Eigenvalues --- 0.05826 0.06014 0.06755 0.06902 0.07378 Eigenvalues --- 0.07447 0.08569 0.08610 0.09852 0.12761 Eigenvalues --- 0.15070 0.15602 0.15794 0.15860 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16018 0.16085 0.16176 0.16887 0.18472 Eigenvalues --- 0.19047 0.19442 0.20836 0.22022 0.22210 Eigenvalues --- 0.22523 0.22953 0.23279 0.23422 0.23998 Eigenvalues --- 0.24445 0.24673 0.24854 0.24946 0.25009 Eigenvalues --- 0.25158 0.25336 0.25820 0.26152 0.27298 Eigenvalues --- 0.27805 0.29568 0.29834 0.30630 0.31466 Eigenvalues --- 0.32878 0.33662 0.34456 0.34508 0.34540 Eigenvalues --- 0.34666 0.34697 0.34820 0.35338 0.35419 Eigenvalues --- 0.35426 0.35467 0.35496 0.35497 0.35671 Eigenvalues --- 0.35813 0.35968 0.36078 0.36668 0.36924 Eigenvalues --- 0.40314 0.40378 0.41134 0.42076 0.42457 Eigenvalues --- 0.42992 0.44675 0.45511 0.45995 0.46750 Eigenvalues --- 0.46847 0.46967 0.47589 0.47808 0.48094 Eigenvalues --- 0.48401 0.49078 0.49452 0.51127 0.51798 Eigenvalues --- 0.52686 0.53980 0.54405 0.56552 0.59604 Eigenvalues --- 0.63159 0.68247 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.58525826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77949907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92598 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27961 D6 -0.82507 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 -0.00000 0.00000 -0.00001 -0.00001 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04391 D14 -1.56082 0.00000 0.00000 0.00002 0.00002 -1.56080 D15 2.57679 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53669 D17 1.54076 0.00000 0.00000 0.00003 0.00003 1.54079 D18 -0.60481 0.00000 0.00000 0.00003 0.00003 -0.60478 D19 -2.64494 0.00000 0.00000 0.00003 0.00003 -2.64491 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.92748 0.00000 0.00000 0.00001 0.00001 0.92749 D31 3.04364 0.00000 0.00000 0.00001 0.00001 3.04365 D32 -1.12596 0.00000 0.00000 0.00001 0.00001 -1.12595 D33 3.05582 0.00000 0.00000 0.00001 0.00001 3.05583 D34 -1.11120 0.00000 0.00000 0.00001 0.00001 -1.11119 D35 1.00238 0.00000 0.00000 0.00001 0.00001 1.00239 D36 -1.13903 0.00000 0.00000 0.00001 0.00001 -1.13902 D37 0.97713 -0.00000 0.00000 0.00001 0.00001 0.97714 D38 3.09071 0.00000 0.00000 0.00001 0.00001 3.09072 D39 -1.05427 -0.00000 0.00000 0.00000 0.00000 -1.05426 D40 1.07404 0.00000 0.00000 0.00000 0.00000 1.07404 D41 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D42 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D43 -1.03632 0.00000 0.00000 0.00000 0.00000 -1.03632 D44 1.02805 -0.00000 0.00000 0.00000 0.00000 1.02806 D45 1.01238 0.00000 0.00000 0.00000 0.00000 1.01238 D46 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D47 -1.07813 0.00000 0.00000 0.00000 0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13038 0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 0.00000 0.00000 -1.10123 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00002 -0.00002 2.36321 D64 -0.80572 -0.00000 0.00000 -0.00001 -0.00001 -0.80572 D65 -1.77097 -0.00000 0.00000 -0.00002 -0.00002 -1.77099 D66 1.34327 -0.00000 0.00000 -0.00001 -0.00001 1.34326 D67 0.30250 -0.00000 0.00000 -0.00002 -0.00002 0.30249 D68 -2.86645 0.00000 0.00000 -0.00001 -0.00001 -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 -3.13949 D71 3.10469 0.00000 0.00000 -0.00001 -0.00001 3.10469 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87562 -0.00000 0.00000 -0.00006 -0.00006 2.87556 D74 -0.26705 -0.00000 0.00000 -0.00006 -0.00006 -0.26711 D75 -0.28158 -0.00000 0.00000 -0.00006 -0.00006 -0.28164 D76 2.85894 -0.00000 0.00000 -0.00006 -0.00006 2.85888 D77 3.13077 0.00000 0.00000 -0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 0.00000 -0.00001 -0.00001 -0.02906 D79 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D80 3.11360 -0.00000 0.00000 -0.00001 -0.00001 3.11359 D81 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D82 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 D99 3.13780 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D100 0.00485 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.618212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976608 6.695385 2 9 0 -1.994763 10.815123 2.800208 3 9 0 2.387010 9.360168 -0.036049 4 8 0 1.081043 8.426394 4.479611 5 7 0 1.111809 11.204083 5.090520 6 7 0 2.122455 10.931600 5.940763 7 7 0 2.691214 12.623115 4.552826 8 7 0 -0.489712 7.380859 6.490450 9 7 0 3.765510 4.212371 11.970406 10 6 0 3.042659 11.807326 5.578960 11 6 0 1.467922 12.209544 4.271995 12 6 0 -0.110358 10.433922 5.116191 13 6 0 -0.055253 9.193678 4.184244 14 6 0 -1.352890 8.342831 4.379031 15 6 0 -1.366111 7.118924 3.456147 16 6 0 -1.476017 7.894185 5.808469 17 6 0 -2.183958 7.277357 8.050513 18 6 0 -0.864686 7.031795 7.769184 19 6 0 2.980416 4.692443 11.260117 20 6 0 0.122881 6.437194 8.679384 21 6 0 -0.115357 6.360359 10.059262 22 6 0 0.815489 5.786715 10.908702 23 6 0 2.015174 5.282146 10.387289 24 6 0 2.268669 5.360122 9.011592 25 6 0 1.328040 5.933130 8.170874 26 6 0 0.068984 9.646647 2.734865 27 6 0 1.185386 9.289443 1.978301 28 6 0 1.299931 9.719932 0.665799 29 6 0 0.336123 10.505739 0.054420 30 6 0 -0.782369 10.869073 0.796881 31 6 0 -0.895014 10.438600 2.108457 32 1 0 4.000047 11.862282 6.079855 33 1 0 0.813275 12.606043 3.508360 34 1 0 0.898015 7.979851 5.329451 35 1 0 -2.211508 8.977285 4.142459 36 1 0 -2.733953 7.070004 8.957307 37 1 0 -1.029224 6.767086 10.479619 38 1 0 0.623788 5.734244 11.974954 39 1 0 3.197038 4.969449 8.608848 40 1 0 1.518878 5.987203 7.104938 41 1 0 1.958315 8.675436 2.423418 42 1 0 0.459693 10.823457 -0.974735 43 1 0 -1.569161 11.481952 0.371108 44 1 0 -0.941542 11.084408 4.839197 45 1 0 -0.251350 10.109618 6.148705 46 1 0 -0.485214 6.498875 3.638141 47 1 0 -2.260565 6.517127 3.635735 48 1 0 -1.365638 7.427267 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916292 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441354 3.879124 5.595343 2.844241 0.000000 6 N 5.931134 5.179588 6.185602 3.081487 1.348542 7 N 7.626760 5.319669 5.638895 4.495606 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375124 9 N 9.342811 12.683438 13.136021 9.004242 10.161643 10 C 7.211556 5.837940 6.160096 4.060444 2.081023 11 C 6.590658 4.012574 5.246228 3.808543 1.344527 12 C 4.083903 3.009996 5.825408 2.419677 1.444818 13 C 4.031216 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712556 3.806225 5.595045 2.957282 5.049731 16 C 1.734629 4.224998 7.157547 2.930472 4.262362 17 C 1.713050 6.333821 9.519682 4.973114 5.919698 18 C 2.540641 6.346760 8.770206 4.068423 5.337581 19 C 8.183173 11.567613 12.236959 7.970275 9.162810 20 C 3.979680 7.629900 9.467250 4.744795 6.048235 21 C 4.695257 8.721866 10.824787 6.068969 7.046701 22 C 6.069254 9.946359 11.620104 6.954972 7.955308 23 C 6.759234 10.210643 11.198862 6.757186 7.996323 24 C 6.292589 9.301353 9.893138 5.599226 7.131971 25 C 4.977811 7.982413 8.956539 4.461255 6.108869 26 C 5.260861 2.372479 3.623988 2.357418 3.010348 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588168 4.075556 1.343042 4.033151 4.670786 29 C 7.835363 3.614983 2.350884 4.945796 5.143119 30 C 6.922451 2.342249 3.607704 4.795986 4.704835 31 C 5.602144 1.352678 4.066154 3.684582 3.675052 32 H 7.998874 6.913058 6.801967 4.784004 3.123128 33 H 6.772019 3.404988 5.057191 4.299359 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240134 35 H 2.843546 2.286103 6.225183 3.355301 4.111191 36 H 2.447727 7.244459 10.599508 6.036866 6.843431 37 H 4.419117 8.734542 11.356672 6.573175 7.301600 38 H 6.765924 10.809630 12.669668 7.977276 8.806404 39 H 7.118192 9.739969 9.729790 5.786061 7.456371 40 H 4.921989 7.361058 7.945077 3.610221 5.607086 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869062 4.502735 2.595553 5.990148 6.112074 43 H 7.364159 2.554667 4.507664 5.765397 5.434856 44 H 4.146822 2.310685 6.149820 3.359343 2.072133 45 H 3.494234 3.840528 6.765634 2.719262 2.043481 46 H 4.204426 4.648749 5.471411 2.622320 5.176762 47 H 3.462231 4.386517 6.569995 3.940022 5.954567 48 H 4.608840 3.468047 4.877592 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442221 6.430701 0.000000 9 N 9.176288 11.265665 7.627329 0.000000 10 C 1.320823 1.357194 5.736032 9.952710 0.000000 11 C 2.201442 1.321495 5.663044 11.335750 2.085602 12 C 2.431677 3.599826 3.369523 10.035452 3.470145 13 C 3.293652 4.409078 2.965409 10.001798 4.286426 14 C 4.606382 5.891164 2.475592 10.044286 5.723933 15 C 5.734100 6.925367 3.169176 10.357325 6.776776 16 C 4.710880 6.426915 1.304377 8.888129 5.981955 17 C 6.029074 8.036059 2.305425 7.756022 7.344843 18 C 5.241623 7.365612 1.377539 6.858435 6.547528 19 C 8.243707 10.390715 6.482214 1.162477 9.104998 20 C 5.630099 7.867047 2.461139 5.389751 6.853907 21 C 6.547219 8.798851 3.730682 4.829850 7.727588 22 C 7.270379 9.521127 4.875018 3.508333 8.343512 23 C 7.190232 9.401480 5.085706 2.591207 8.170296 24 C 6.363390 8.532889 4.248318 3.508909 7.344961 25 C 5.530749 7.726863 2.867746 4.831016 6.645608 26 C 4.018162 4.363534 4.421578 11.335382 4.647596 27 C 4.390430 4.473149 5.177657 11.501124 4.770108 28 C 5.474480 5.047090 6.526916 12.814306 5.615466 29 C 6.166148 5.501399 7.202038 13.905319 6.288084 30 C 5.907744 5.408286 6.683563 13.778336 6.195114 31 C 4.902524 4.858814 5.358723 12.559636 5.424304 32 H 2.100207 2.150286 6.356860 9.657884 1.081900 33 H 3.230217 2.148920 6.155743 12.279073 3.145710 34 H 3.253579 5.037719 1.905910 8.155900 4.394464 35 H 5.082960 6.123493 3.320575 10.941020 6.138318 36 H 6.898996 8.925745 3.349423 7.712837 8.199067 37 H 6.919354 9.124779 4.072010 5.633692 8.124082 38 H 8.103701 10.335317 5.833611 3.490922 9.145600 39 H 6.619717 8.676738 4.888214 3.492334 7.480683 40 H 5.115336 7.205759 2.520775 5.645367 6.206798 41 H 4.181977 4.544853 4.920316 10.692515 4.576241 42 H 7.113409 6.226748 8.275375 14.906762 7.112709 43 H 6.704623 6.077813 7.445167 14.691808 6.963941 44 H 3.259582 3.955571 4.080080 10.965189 4.116275 45 H 2.520683 4.186070 2.760386 9.208957 3.749309 46 H 5.634807 6.959357 2.985562 9.629299 6.662755 47 H 6.634123 7.914813 3.468623 10.540029 7.738638 48 H 6.076918 6.932243 4.175809 11.318461 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379824 1.552342 0.000000 14 C 4.787474 2.541644 1.563888 0.000000 15 C 5.883176 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965559 2.519000 1.503242 2.479219 17 C 7.206934 4.782673 4.811622 3.912249 4.669280 18 C 6.669369 4.379709 4.263885 3.667465 4.342961 19 C 10.374406 8.959089 8.918766 8.913597 9.256460 20 C 7.386084 5.359531 5.276004 4.929745 5.473943 21 C 8.379272 6.405301 6.522817 6.142207 6.763205 22 C 9.258741 7.483775 7.588407 7.339768 7.878752 23 C 9.256628 7.670929 7.620008 7.537295 7.927646 24 C 8.367769 6.824760 6.587871 6.593395 6.867895 25 C 7.390142 5.626473 5.332718 5.231836 5.558166 26 C 3.299733 2.514494 1.523586 2.534747 2.994850 27 C 3.723955 3.582616 2.532694 3.619727 3.661327 28 C 4.385320 4.722784 3.806957 4.766755 4.653930 29 C 4.687415 5.081932 4.350877 5.121835 5.093119 30 C 4.351676 4.392881 3.848360 4.420316 4.634228 31 C 3.660684 3.108404 2.562016 3.123685 3.613648 32 H 3.130592 4.456937 5.211549 6.628218 7.627512 33 H 1.081162 2.855929 3.585442 4.860588 5.904313 34 H 4.396967 2.661721 1.921873 2.470146 3.062144 35 H 4.899234 2.735833 2.167489 1.093492 2.153886 36 H 8.125440 5.740502 5.870908 4.948539 5.668876 37 H 8.625004 6.561734 6.816796 6.309113 7.040344 38 H 10.098399 8.346770 8.551254 8.271036 8.857037 39 H 8.614936 7.279971 6.928104 7.069151 7.210610 40 H 6.837082 5.136421 4.614089 4.607233 4.787236 41 H 4.018413 3.823965 2.724617 3.859938 3.813275 42 H 5.519596 6.129933 5.434742 6.172663 6.057214 43 H 4.997017 5.073686 4.697672 5.095518 5.347402 44 H 2.719038 1.091203 2.188454 2.810197 4.221155 45 H 3.299641 1.091392 2.176351 2.732521 4.175741 46 H 6.068628 4.220158 2.782994 2.168398 1.092502 47 H 6.834476 4.707061 3.511152 2.170152 1.092914 48 H 5.862972 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719456 3.025735 2.501355 3.715885 1.402400 22 C 5.975350 4.403174 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942201 3.762443 2.451172 2.423809 25 C 4.158056 3.762388 2.485250 3.716595 1.401809 26 C 3.860724 6.240625 5.749222 10.281075 6.755797 27 C 4.868265 7.229988 6.544776 10.512214 7.359942 28 C 6.122605 8.522773 7.897451 11.846487 8.739528 29 C 6.573671 8.983917 8.545632 12.897843 9.538791 30 C 5.869168 8.214625 7.958926 12.719616 9.088173 31 C 4.527881 6.852946 6.606897 11.479990 7.760441 32 H 6.768067 7.946505 7.060670 8.904008 7.156922 33 H 5.721273 7.616394 7.214043 11.287662 8.079036 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215232 6.603767 2.939250 37 H 4.825932 2.737580 2.728296 4.581542 2.162642 38 H 6.862949 5.066150 4.646256 2.673955 3.406733 39 H 6.183336 5.881606 4.632052 2.674488 3.407300 40 H 3.779789 4.033560 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264831 9.746598 6.893160 42 H 7.638028 10.050812 9.622204 13.915279 10.609183 43 H 6.515032 8.776666 8.662085 13.614940 9.866105 44 H 3.376785 5.133204 5.001440 9.872547 6.121815 45 H 2.554156 3.920912 3.532015 8.118906 4.475609 46 H 2.763856 4.791742 4.182526 8.565530 5.078160 47 H 2.689345 4.480411 4.393036 9.430193 5.579032 48 H 3.434342 5.703706 5.399234 10.233810 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789564 2.427496 1.401029 0.000000 25 C 2.414939 2.789238 2.410069 1.385615 0.000000 26 C 8.029973 9.070168 9.021980 7.912661 6.702658 27 C 8.693296 9.599895 9.351901 8.128975 7.045079 28 C 10.076057 10.982802 10.710410 9.465656 8.406355 29 C 10.839044 11.845439 11.699288 10.509188 9.368536 30 C 10.323038 11.429455 11.446220 10.350790 9.121027 31 C 8.969684 10.100009 10.178275 9.135267 7.873635 32 H 7.939986 8.388783 8.111221 7.339675 6.831312 33 H 9.098640 10.063215 10.119471 9.214505 8.156701 34 H 5.101057 5.995389 5.840153 4.722270 3.528125 35 H 6.800788 8.069975 8.397428 7.540843 6.166312 36 H 2.928301 4.248918 5.272143 5.287047 4.290774 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874312 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244138 9.036083 8.656841 7.381847 6.399276 42 H 11.916334 12.911678 12.736611 11.525934 10.407280 43 H 11.054619 12.213237 12.312958 11.263379 10.000977 44 H 7.088603 8.245701 8.555100 7.777003 6.541156 45 H 5.419215 6.517914 6.812284 6.091332 4.901702 46 H 6.433256 7.420246 7.299546 6.144478 4.914634 47 H 6.774082 7.930426 8.086445 7.124076 5.812626 48 H 7.826000 8.928267 8.927687 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617050 5.600407 6.418122 7.181255 7.194983 33 H 3.148060 3.671427 4.080027 4.070461 3.593780 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762247 4.039791 4.996888 5.053579 4.100512 36 H 7.294815 8.306242 9.593927 10.024522 9.210547 37 H 8.335415 9.139977 10.509772 11.159143 10.518681 38 H 10.049575 10.624872 12.009990 12.843249 12.381158 39 H 8.134161 8.165368 9.447652 10.583647 10.567312 40 H 5.881433 6.107242 7.446053 8.457297 8.301806 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164121 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991296 4.929833 4.986119 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321372 3.651471 4.732522 5.438070 5.221081 47 H 4.004031 4.723072 5.635212 5.956311 5.402185 48 H 2.662847 3.187460 3.923794 4.232187 3.844648 31 32 33 34 35 31 C 0.000000 32 H 6.462236 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025831 4.972445 0.000000 35 H 2.829446 7.117593 4.766474 3.474616 0.000000 36 H 7.850853 8.751709 8.539413 5.213477 5.205135 37 H 9.141903 8.403124 9.278290 5.631099 6.814864 38 H 11.035647 9.148998 10.905996 7.020018 8.938915 39 H 9.429295 7.385917 9.487617 5.010237 8.078598 40 H 7.113834 6.459376 7.565863 2.740158 5.624291 41 H 3.368893 5.262527 4.235314 3.170663 4.520358 42 H 3.389605 7.961188 4.837434 6.929718 6.060474 43 H 2.135752 7.984392 4.096575 6.552621 4.572642 44 H 2.806453 5.153991 2.676917 3.641784 2.556996 45 H 4.104405 4.599016 3.786421 2.555019 3.024801 46 H 4.246093 7.405786 6.245030 2.639534 3.062179 47 H 4.424394 8.587180 6.821995 3.871028 2.512280 48 H 3.062552 7.870443 5.725259 3.737042 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305492 0.000000 38 H 4.707958 2.456672 0.000000 39 H 6.301619 4.959089 4.305484 0.000000 40 H 4.763433 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801679 10.082828 7.316305 5.416302 42 H 11.087527 12.242273 13.914793 11.558872 9.475882 43 H 9.723417 11.167072 13.133713 11.532116 9.223487 44 H 6.023869 7.103612 9.055028 8.290406 6.096617 45 H 4.826056 5.525796 7.338593 6.660707 4.587198 46 H 5.803150 6.868311 8.444939 6.372288 4.036938 47 H 5.371117 6.958263 8.858610 7.544043 5.157555 48 H 6.700439 8.105750 9.917382 8.081572 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986098 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393237 6.056360 4.762129 4.403985 47 H 4.891519 6.870278 5.982083 4.903896 4.822650 48 H 3.550610 5.129086 4.542029 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 1.771175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303375 0.0724281 0.0656463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596955868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000044 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3325 1964. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000523 0.000000326 2 9 0.000000424 0.000001012 0.000000567 3 9 -0.000000216 0.000000456 -0.000000130 4 8 -0.000000034 -0.000000038 -0.000000231 5 7 0.000000572 -0.000000204 0.000000555 6 7 0.000000434 -0.000000292 0.000000201 7 7 0.000001300 -0.000000299 0.000000476 8 7 -0.000000203 0.000000044 -0.000000347 9 7 -0.000000507 -0.000002005 -0.000001178 10 6 0.000000790 -0.000000824 0.000000312 11 6 0.000000545 -0.000000376 0.000000715 12 6 0.000000663 0.000000201 0.000000302 13 6 0.000000009 0.000000640 0.000000056 14 6 -0.000000238 0.000000351 0.000000102 15 6 -0.000000549 0.000000895 -0.000000052 16 6 -0.000000138 0.000000424 0.000000262 17 6 -0.000000216 0.000000258 -0.000000035 18 6 -0.000000046 -0.000000090 -0.000000219 19 6 -0.000000328 -0.000001726 -0.000000879 20 6 -0.000000147 -0.000000559 -0.000000446 21 6 -0.000000117 -0.000000724 -0.000000341 22 6 -0.000000147 -0.000001157 -0.000000540 23 6 -0.000000329 -0.000001332 -0.000000733 24 6 -0.000000441 -0.000001080 -0.000000737 25 6 -0.000000430 -0.000000683 -0.000000605 26 6 0.000000062 0.000000519 0.000000146 27 6 -0.000000239 0.000000420 0.000000173 28 6 -0.000000270 0.000000649 0.000000214 29 6 0.000000043 0.000000976 0.000000283 30 6 0.000000062 0.000001121 0.000000676 31 6 0.000000102 0.000000904 0.000000538 32 1 0.000000915 -0.000001005 0.000000255 33 1 0.000000809 0.000000323 0.000000636 34 1 -0.000000130 -0.000000233 0.000000056 35 1 0.000000015 0.000000878 0.000000338 36 1 -0.000000090 0.000000101 0.000000062 37 1 0.000000019 -0.000000626 -0.000000174 38 1 -0.000000089 -0.000001287 -0.000000541 39 1 -0.000000569 -0.000001255 -0.000000918 40 1 -0.000000443 -0.000000576 -0.000000550 41 1 -0.000000282 0.000000158 -0.000000128 42 1 -0.000000050 0.000001149 0.000000377 43 1 0.000000237 0.000001413 0.000000690 44 1 0.000000615 0.000000424 0.000000651 45 1 0.000000483 0.000000059 0.000000282 46 1 -0.000000675 0.000000550 -0.000000294 47 1 -0.000000666 0.000000960 -0.000000137 48 1 -0.000000564 0.000000963 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 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 0.000000306 RMS 0.000000075 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 1.32D-11 DEPred=-3.62D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00173 0.00302 0.00324 0.00414 0.00668 Eigenvalues --- 0.00802 0.00957 0.01125 0.01410 0.01637 Eigenvalues --- 0.01808 0.01926 0.02051 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02298 0.02421 Eigenvalues --- 0.02499 0.02528 0.03249 0.04659 0.04691 Eigenvalues --- 0.04924 0.05131 0.05475 0.05556 0.05596 Eigenvalues --- 0.05795 0.05978 0.06757 0.06891 0.07356 Eigenvalues --- 0.07459 0.08548 0.08612 0.09835 0.12773 Eigenvalues --- 0.15133 0.15605 0.15782 0.15854 0.15961 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16085 0.16184 0.16921 0.18372 Eigenvalues --- 0.19018 0.19423 0.20839 0.22018 0.22088 Eigenvalues --- 0.22419 0.22952 0.23286 0.23416 0.24006 Eigenvalues --- 0.24422 0.24674 0.24858 0.24944 0.25013 Eigenvalues --- 0.25158 0.25343 0.25821 0.26116 0.27380 Eigenvalues --- 0.27812 0.29568 0.29854 0.30668 0.31479 Eigenvalues --- 0.32886 0.33679 0.34449 0.34507 0.34535 Eigenvalues --- 0.34634 0.34691 0.34819 0.35337 0.35419 Eigenvalues --- 0.35425 0.35470 0.35494 0.35496 0.35670 Eigenvalues --- 0.35810 0.35970 0.36054 0.36685 0.36924 Eigenvalues --- 0.40291 0.40377 0.41121 0.42073 0.42456 Eigenvalues --- 0.43023 0.44617 0.45517 0.45979 0.46744 Eigenvalues --- 0.46860 0.46979 0.47597 0.47811 0.48094 Eigenvalues --- 0.48393 0.49131 0.49435 0.51098 0.51747 Eigenvalues --- 0.52605 0.53969 0.54373 0.56579 0.59618 Eigenvalues --- 0.63281 0.68231 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.08048098D-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: 0.47042 0.52958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 -0.00000 -0.00000 3.23720 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 -0.00000 0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 -0.00000 0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 -0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A17 1.85926 -0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 0.00000 -0.00000 0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 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 1.94610 -0.00000 -0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 -0.00000 -0.00000 -0.00000 1.92399 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A36 1.89654 -0.00000 -0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 -0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 -0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 -0.00000 0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 -0.00000 0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 -0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 -0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A54 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.364351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976605 6.695386 2 9 0 -1.994764 10.815128 2.800209 3 9 0 2.387001 9.360157 -0.036053 4 8 0 1.081038 8.426394 4.479610 5 7 0 1.111817 11.204078 5.090521 6 7 0 2.122454 10.931594 5.940775 7 7 0 2.691240 12.623087 4.552821 8 7 0 -0.489714 7.380866 6.490452 9 7 0 3.765520 4.212389 11.970405 10 6 0 3.042670 11.807306 5.578967 11 6 0 1.467946 12.209526 4.271986 12 6 0 -0.110355 10.433926 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352895 8.342837 4.379034 15 6 0 -1.366121 7.118931 3.456149 16 6 0 -1.476021 7.894190 5.808472 17 6 0 -2.183963 7.277352 8.050513 18 6 0 -0.864689 7.031796 7.769185 19 6 0 2.980423 4.692457 11.260117 20 6 0 0.122880 6.437197 8.679384 21 6 0 -0.115376 6.360321 10.059257 22 6 0 0.815472 5.786681 10.908697 23 6 0 2.015178 5.282155 10.387289 24 6 0 2.268690 5.360171 9.011598 25 6 0 1.328058 5.933175 8.170880 26 6 0 0.068979 9.646647 2.734865 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299924 9.719925 0.665796 29 6 0 0.336118 10.505734 0.054417 30 6 0 -0.782372 10.869073 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000055 11.862258 6.079869 33 1 0 0.813308 12.606022 3.508342 34 1 0 0.898011 7.979854 5.329453 35 1 0 -2.211512 8.977293 4.142464 36 1 0 -2.733958 7.069997 8.957306 37 1 0 -1.029260 6.767012 10.479611 38 1 0 0.623757 5.734178 11.974944 39 1 0 3.197075 4.969532 8.608857 40 1 0 1.518911 5.987277 7.104948 41 1 0 1.958307 8.675430 2.423416 42 1 0 0.459687 10.823451 -0.974738 43 1 0 -1.569164 11.481953 0.371107 44 1 0 -0.941535 11.084417 4.839194 45 1 0 -0.251352 10.109624 6.148704 46 1 0 -0.485224 6.498881 3.638140 47 1 0 -2.260575 6.517134 3.635740 48 1 0 -1.365651 7.427274 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441363 3.879131 5.595346 2.844238 0.000000 6 N 5.931135 5.179594 6.185618 3.081490 1.348542 7 N 7.626770 5.319680 5.638886 4.495591 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375118 9 N 9.342812 12.683435 13.136015 9.004238 10.161627 10 C 7.211560 5.837949 6.160105 4.060437 2.081023 11 C 6.590671 4.012584 5.246214 3.808529 1.344526 12 C 4.083914 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712551 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068423 5.337580 19 C 8.183174 11.567611 12.236954 7.970271 9.162795 20 C 3.979680 7.629901 9.467248 4.744795 6.048231 21 C 4.695256 8.721880 10.824796 6.068981 7.046724 22 C 6.069254 9.946370 11.620111 6.954981 7.955324 23 C 6.759236 10.210642 11.198858 6.757184 7.996311 24 C 6.292591 9.301341 9.893123 5.599210 7.131931 25 C 4.977813 7.982400 8.956524 4.461237 6.108829 26 C 5.260864 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945795 5.143125 30 C 6.922454 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998875 6.913067 6.801982 4.783999 3.123128 33 H 6.772037 3.404999 5.057162 4.299341 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843438 37 H 4.419115 8.734567 11.356692 6.573197 7.301648 38 H 6.765922 10.809647 12.669681 7.977291 8.806435 39 H 7.118195 9.739948 9.729763 5.786034 7.456310 40 H 4.921993 7.361035 7.945049 3.610183 5.607018 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765397 5.434863 44 H 4.146840 2.310685 6.149818 3.359343 2.072134 45 H 3.494243 3.840526 6.765636 2.719265 2.043480 46 H 4.204422 4.648745 5.471405 2.622319 5.176759 47 H 3.462222 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468042 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430689 0.000000 9 N 9.176265 11.265632 7.627329 0.000000 10 C 1.320823 1.357194 5.736019 9.952676 0.000000 11 C 2.201441 1.321495 5.663036 11.335727 2.085602 12 C 2.431677 3.599826 3.369522 10.035447 3.470145 13 C 3.293655 4.409072 2.965408 10.001795 4.286424 14 C 4.606381 5.891160 2.475592 10.044286 5.723930 15 C 5.734102 6.925359 3.169179 10.357330 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036064 2.305424 7.756023 7.344843 18 C 5.241616 7.365607 1.377539 6.858436 6.547519 19 C 8.243685 10.390685 6.482214 1.162477 9.104966 20 C 5.630088 7.867034 2.461139 5.389751 6.853892 21 C 6.547237 8.798873 3.730685 4.829850 7.727606 22 C 7.270391 9.521140 4.875020 3.508333 8.343521 23 C 7.190213 9.401455 5.085707 2.591207 8.170269 24 C 6.363340 8.532829 4.248315 3.508909 7.344899 25 C 5.530699 7.726806 2.867742 4.831016 6.645549 26 C 4.018172 4.363532 4.421577 11.335378 4.647602 27 C 4.390443 4.473140 5.177655 11.501119 4.770114 28 C 5.474495 5.047085 6.526915 12.814301 5.615476 29 C 6.166162 5.501402 7.202037 13.905314 6.288097 30 C 5.907756 5.408294 6.683562 13.778332 6.195127 31 C 4.902534 4.858820 5.358723 12.559633 5.424314 32 H 2.100207 2.150286 6.356845 9.657843 1.081900 33 H 3.230217 2.148920 6.155737 12.279053 3.145710 34 H 3.253575 5.037702 1.905908 8.155897 4.394452 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898995 8.925753 3.349423 7.712840 8.199067 37 H 6.919399 9.124833 4.072017 5.633691 8.124130 38 H 8.103730 10.335350 5.833614 3.490922 9.145630 39 H 6.619642 8.676647 4.888209 3.492334 7.480590 40 H 5.115255 7.205669 2.520768 5.645366 6.206705 41 H 4.181990 4.544838 4.920314 10.692509 4.576242 42 H 7.113425 6.226751 8.275374 14.906757 7.112723 43 H 6.704635 6.077825 7.445167 14.691805 6.963955 44 H 3.259580 3.955575 4.080084 10.965186 4.116275 45 H 2.520679 4.186070 2.760385 9.208955 3.749307 46 H 5.634808 6.959344 2.985566 9.629305 6.662749 47 H 6.634123 7.914807 3.468625 10.540034 7.738634 48 H 6.076923 6.932237 4.175811 11.318466 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669276 18 C 6.669368 4.379713 4.263887 3.667465 4.342961 19 C 10.374386 8.959085 8.918763 8.913597 9.256464 20 C 7.386077 5.359533 5.276004 4.929745 5.473944 21 C 8.379296 6.405325 6.522831 6.142211 6.763201 22 C 9.258757 7.483794 7.588417 7.339771 7.878750 23 C 9.256611 7.670927 7.620006 7.537295 7.927650 24 C 8.367721 6.824737 6.587857 6.593392 6.867903 25 C 7.390096 5.626448 5.332703 5.231833 5.558174 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661325 28 C 4.385310 4.722784 3.806957 4.766755 4.653927 29 C 4.687411 5.081932 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081163 2.855929 3.585432 4.860585 5.904304 34 H 4.396952 2.661719 1.921873 2.470147 3.062147 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625057 6.561778 6.816821 6.309121 7.040337 38 H 10.098433 8.346800 8.551271 8.271041 8.857033 39 H 8.614862 7.279933 6.928080 7.069145 7.210622 40 H 6.837005 5.136375 4.614058 4.607226 4.787252 41 H 4.018395 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129933 5.434742 6.172663 6.057211 43 H 4.997025 5.073687 4.697672 5.095518 5.347399 44 H 2.719043 1.091203 2.188454 2.810200 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068616 4.220158 2.782993 2.168397 1.092503 47 H 6.834471 4.707062 3.511152 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749223 10.281072 6.755797 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122605 8.522773 7.897450 11.846482 8.739527 29 C 6.573671 8.983919 8.545632 12.897839 9.538790 30 C 5.869168 8.214628 7.958927 12.719613 9.088173 31 C 4.527882 6.852950 6.606898 11.479988 7.760441 32 H 6.768060 7.946501 7.060658 8.903969 7.156903 33 H 5.721275 7.616408 7.214046 11.287644 8.079033 34 H 2.423391 4.170880 3.155665 7.093391 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066147 4.646256 2.673955 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050814 9.622204 13.915275 10.609182 43 H 6.515033 8.776669 8.662087 13.614938 9.866106 44 H 3.376792 5.133219 5.001449 9.872545 6.121821 45 H 2.554157 3.920922 3.532021 8.118904 4.475613 46 H 2.763857 4.791739 4.182526 8.565536 5.078163 47 H 2.689344 4.480404 4.393034 9.430198 5.579032 48 H 3.434342 5.703702 5.399234 10.233814 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070177 9.021978 7.912647 6.702642 27 C 8.693306 9.599903 9.351898 8.128960 7.045063 28 C 10.076067 10.982809 10.710407 9.465641 8.406339 29 C 10.839055 11.845447 11.699285 10.509174 9.368522 30 C 10.323050 11.429464 11.446218 10.350777 9.121013 31 C 8.969697 10.100019 10.178274 9.135254 7.873622 32 H 7.940001 8.388789 8.111187 7.339604 6.831246 33 H 9.098666 10.063233 10.119458 9.214462 8.156661 34 H 5.101068 5.995397 5.840150 4.722255 3.528108 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928295 4.248915 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244147 9.036090 8.656837 7.381830 6.399259 42 H 11.916345 12.911687 12.736608 11.525919 10.407266 43 H 11.054631 12.213247 12.312957 11.263366 10.000964 44 H 7.088630 8.245722 8.555101 7.776984 6.541137 45 H 5.419243 6.517935 6.812284 6.091311 4.901679 46 H 6.433252 7.420245 7.299551 6.144490 4.914646 47 H 6.774072 7.930418 8.086449 7.124090 5.812641 48 H 7.825998 8.928267 8.927690 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600416 6.418137 7.181271 7.194998 33 H 3.148046 3.671402 4.080002 4.070444 3.593775 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335438 9.139998 10.509793 11.159165 10.518705 38 H 10.049591 10.624886 12.010005 12.843265 12.381174 39 H 8.134137 8.165342 9.447626 10.583622 10.567288 40 H 5.881404 6.107212 7.446025 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651466 4.732516 5.438064 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431164 5.025820 4.972429 0.000000 35 H 2.829447 7.117592 4.766479 3.474616 0.000000 36 H 7.850856 8.751705 8.539431 5.213478 5.205135 37 H 9.141927 8.403170 9.278345 5.631118 6.814874 38 H 11.035664 9.149026 10.906032 7.020031 8.938921 39 H 9.429272 7.385813 9.487549 5.010213 8.078591 40 H 7.113808 6.459277 7.565793 2.740121 5.624283 41 H 3.368893 5.262533 4.235286 3.170663 4.520359 42 H 3.389605 7.961206 4.837419 6.929718 6.060475 43 H 2.135752 7.984409 4.096578 6.552621 4.572643 44 H 2.806451 5.153991 2.676924 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024797 46 H 4.246088 7.405780 6.245015 2.639537 3.062179 47 H 4.424393 8.587177 6.821990 3.871030 2.512282 48 H 3.062549 7.870446 5.725248 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801699 10.082841 7.316277 5.416269 42 H 11.087528 12.242295 13.914809 11.558848 9.475856 43 H 9.723421 11.167096 13.133730 11.532094 9.223463 44 H 6.023885 7.103660 9.055061 8.290372 6.096578 45 H 4.826066 5.525844 7.338626 6.660672 4.587153 46 H 5.803146 6.868304 8.444934 6.372305 4.036961 47 H 5.371109 6.958244 8.858596 7.544065 5.157583 48 H 6.700435 8.105745 9.917379 8.081583 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194341 6.082807 1.772397 0.000000 46 H 3.490525 6.393231 6.056355 4.762130 4.403986 47 H 4.891517 6.870276 5.982082 4.903900 4.822649 48 H 3.550611 5.129083 4.542025 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600453936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3251 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1396 612. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000002 0.000000611 0.000000180 2 9 0.000000332 0.000001058 0.000000631 3 9 -0.000000318 0.000000487 -0.000000048 4 8 -0.000000146 0.000000004 -0.000000066 5 7 0.000000712 -0.000000015 0.000000365 6 7 0.000000637 -0.000000555 0.000000262 7 7 0.000000843 -0.000000349 0.000000404 8 7 -0.000000187 0.000000000 -0.000000078 9 7 -0.000000409 -0.000002067 -0.000001078 10 6 0.000000825 -0.000000800 0.000000451 11 6 0.000000758 -0.000000112 0.000000557 12 6 0.000000438 0.000000165 0.000000390 13 6 0.000000064 0.000000330 0.000000154 14 6 -0.000000152 0.000000610 0.000000139 15 6 -0.000000542 0.000000788 -0.000000098 16 6 -0.000000195 0.000000420 0.000000037 17 6 -0.000000012 0.000000148 0.000000016 18 6 -0.000000106 -0.000000137 -0.000000154 19 6 -0.000000496 -0.000001647 -0.000001043 20 6 -0.000000229 -0.000000518 -0.000000390 21 6 -0.000000066 -0.000000731 -0.000000350 22 6 -0.000000120 -0.000001123 -0.000000542 23 6 -0.000000320 -0.000001321 -0.000000752 24 6 -0.000000451 -0.000001136 -0.000000723 25 6 -0.000000380 -0.000000754 -0.000000532 26 6 0.000000023 0.000000559 0.000000219 27 6 -0.000000171 0.000000428 0.000000082 28 6 -0.000000141 0.000000619 0.000000123 29 6 -0.000000034 0.000000988 0.000000350 30 6 0.000000115 0.000001130 0.000000554 31 6 0.000000163 0.000000905 0.000000482 32 1 0.000000925 -0.000001015 0.000000267 33 1 0.000000866 0.000000223 0.000000733 34 1 -0.000000137 -0.000000111 -0.000000175 35 1 -0.000000008 0.000000863 0.000000331 36 1 -0.000000046 0.000000124 0.000000050 37 1 0.000000035 -0.000000569 -0.000000183 38 1 -0.000000069 -0.000001254 -0.000000550 39 1 -0.000000598 -0.000001279 -0.000000918 40 1 -0.000000470 -0.000000595 -0.000000578 41 1 -0.000000259 0.000000151 -0.000000131 42 1 -0.000000045 0.000001141 0.000000398 43 1 0.000000247 0.000001400 0.000000717 44 1 0.000000585 0.000000425 0.000000603 45 1 0.000000464 0.000000026 0.000000334 46 1 -0.000000683 0.000000536 -0.000000291 47 1 -0.000000674 0.000000976 -0.000000117 48 1 -0.000000567 0.000000973 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 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 0.000000139 RMS 0.000000018 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= -7.19D-11 DEPred=-3.36D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00179 0.00293 0.00324 0.00410 0.00650 Eigenvalues --- 0.00808 0.00961 0.01135 0.01405 0.01637 Eigenvalues --- 0.01807 0.01926 0.02053 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02499 0.02528 0.03254 0.04663 0.04691 Eigenvalues --- 0.04952 0.05135 0.05478 0.05554 0.05597 Eigenvalues --- 0.05813 0.05996 0.06755 0.06899 0.07366 Eigenvalues --- 0.07453 0.08565 0.08610 0.09851 0.12766 Eigenvalues --- 0.15100 0.15608 0.15791 0.15869 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16085 0.16186 0.16898 0.18445 Eigenvalues --- 0.19039 0.19436 0.20876 0.22022 0.22181 Eigenvalues --- 0.22476 0.22959 0.23284 0.23422 0.24001 Eigenvalues --- 0.24436 0.24675 0.24859 0.24948 0.25014 Eigenvalues --- 0.25160 0.25340 0.25820 0.26133 0.27345 Eigenvalues --- 0.27808 0.29567 0.29841 0.30639 0.31476 Eigenvalues --- 0.32877 0.33681 0.34455 0.34507 0.34542 Eigenvalues --- 0.34659 0.34691 0.34822 0.35338 0.35419 Eigenvalues --- 0.35426 0.35470 0.35495 0.35496 0.35670 Eigenvalues --- 0.35813 0.35970 0.36055 0.36694 0.36939 Eigenvalues --- 0.40303 0.40384 0.41117 0.42072 0.42458 Eigenvalues --- 0.43011 0.44662 0.45514 0.46065 0.46753 Eigenvalues --- 0.46856 0.46974 0.47598 0.47817 0.48093 Eigenvalues --- 0.48389 0.49142 0.49459 0.51144 0.51771 Eigenvalues --- 0.52641 0.53964 0.54409 0.56554 0.59625 Eigenvalues --- 0.63229 0.68221 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.09900445D-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= 1.78677234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 0.00000 0.00000 -0.00000 -0.00000 2.54838 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.972592D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695387 2 9 0 -1.994763 10.815127 2.800209 3 9 0 2.387002 9.360158 -0.036053 4 8 0 1.081040 8.426395 4.479611 5 7 0 1.111816 11.204080 5.090520 6 7 0 2.122454 10.931598 5.940773 7 7 0 2.691235 12.623093 4.552820 8 7 0 -0.489714 7.380866 6.490452 9 7 0 3.765517 4.212382 11.970404 10 6 0 3.042668 11.807312 5.578965 11 6 0 1.467942 12.209530 4.271986 12 6 0 -0.110356 10.433926 5.116190 13 6 0 -0.055255 9.193681 4.184244 14 6 0 -1.352893 8.342836 4.379034 15 6 0 -1.366118 7.118930 3.456150 16 6 0 -1.476020 7.894190 5.808472 17 6 0 -2.183961 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769186 19 6 0 2.980420 4.692452 11.260116 20 6 0 0.122880 6.437196 8.679384 21 6 0 -0.115374 6.360325 10.059258 22 6 0 0.815474 5.786683 10.908697 23 6 0 2.015177 5.282152 10.387289 24 6 0 2.268687 5.360164 9.011597 25 6 0 1.328056 5.933169 8.170879 26 6 0 0.068980 9.646647 2.734865 27 6 0 1.185381 9.289439 1.978300 28 6 0 1.299925 9.719925 0.665797 29 6 0 0.336118 10.505734 0.054417 30 6 0 -0.782372 10.869072 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000053 11.862266 6.079866 33 1 0 0.813302 12.606026 3.508343 34 1 0 0.898012 7.979854 5.329453 35 1 0 -2.211511 8.977292 4.142463 36 1 0 -2.733957 7.070001 8.957307 37 1 0 -1.029255 6.767020 10.479613 38 1 0 0.623760 5.734183 11.974945 39 1 0 3.197070 4.969520 8.608856 40 1 0 1.518907 5.987268 7.104947 41 1 0 1.958309 8.675431 2.423417 42 1 0 0.459687 10.823449 -0.974739 43 1 0 -1.569164 11.481951 0.371106 44 1 0 -0.941536 11.084416 4.839194 45 1 0 -0.251351 10.109624 6.148704 46 1 0 -0.485221 6.498881 3.638142 47 1 0 -2.260572 6.517133 3.635741 48 1 0 -1.365648 7.427273 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879129 5.595346 2.844238 0.000000 6 N 5.931134 5.179593 6.185617 3.081490 1.348542 7 N 7.626768 5.319678 5.638888 4.495594 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375121 9 N 9.342812 12.683437 13.136016 9.004239 10.161633 10 C 7.211558 5.837947 6.160104 4.060439 2.081023 11 C 6.590668 4.012582 5.246217 3.808531 1.344526 12 C 4.083911 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712552 3.806222 5.595042 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930473 4.262361 17 C 1.713050 6.333824 9.519681 4.973115 5.919703 18 C 2.540641 6.346762 8.770206 4.068423 5.337581 19 C 8.183174 11.567612 12.236955 7.970272 9.162801 20 C 3.979680 7.629902 9.467249 4.744795 6.048233 21 C 4.695257 8.721879 10.824795 6.068980 7.046724 22 C 6.069254 9.946370 11.620111 6.954981 7.955325 23 C 6.759235 10.210643 11.198859 6.757185 7.996316 24 C 6.292591 9.301343 9.893125 5.599213 7.131939 25 C 4.977813 7.982402 8.956526 4.461239 6.108836 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998874 6.913065 6.801980 4.784001 3.123128 33 H 6.772033 3.404997 5.057167 4.299344 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240129 35 H 2.843547 2.286102 6.225183 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036867 6.843437 37 H 4.419115 8.734565 11.356690 6.573195 7.301645 38 H 6.765922 10.809646 12.669680 7.977290 8.806435 39 H 7.118195 9.739951 9.729767 5.786038 7.456321 40 H 4.921993 7.361037 7.945052 3.610188 5.607028 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434862 44 H 4.146835 2.310685 6.149819 3.359343 2.072134 45 H 3.494241 3.840526 6.765635 2.719264 2.043480 46 H 4.204423 4.648745 5.471406 2.622319 5.176759 47 H 3.462224 4.386516 6.569993 3.940021 5.954566 48 H 4.608836 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430692 0.000000 9 N 9.176273 11.265643 7.627329 0.000000 10 C 1.320823 1.357194 5.736023 9.952687 0.000000 11 C 2.201441 1.321495 5.663038 11.335734 2.085602 12 C 2.431677 3.599826 3.369523 10.035450 3.470145 13 C 3.293655 4.409073 2.965409 10.001796 4.286425 14 C 4.606382 5.891161 2.475592 10.044286 5.723931 15 C 5.734102 6.925360 3.169177 10.357327 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029072 8.036063 2.305424 7.756023 7.344843 18 C 5.241618 7.365609 1.377539 6.858435 6.547522 19 C 8.243693 10.390694 6.482214 1.162477 9.104976 20 C 5.630092 7.867039 2.461139 5.389751 6.853897 21 C 6.547238 8.798874 3.730685 4.829850 7.727608 22 C 7.270393 9.521142 4.875020 3.508333 8.343525 23 C 7.190220 9.401463 5.085707 2.591207 8.170278 24 C 6.363350 8.532841 4.248315 3.508909 7.344912 25 C 5.530708 7.726816 2.867742 4.831016 6.645560 26 C 4.018171 4.363532 4.421577 11.335379 4.647601 27 C 4.390442 4.473142 5.177655 11.501120 4.770114 28 C 5.474493 5.047086 6.526915 12.814302 5.615475 29 C 6.166160 5.501401 7.202038 13.905316 6.288095 30 C 5.907754 5.408293 6.683562 13.778334 6.195125 31 C 4.902532 4.858819 5.358723 12.559634 5.424312 32 H 2.100207 2.150286 6.356849 9.657856 1.081900 33 H 3.230217 2.148920 6.155739 12.279060 3.145710 34 H 3.253576 5.037705 1.905909 8.155898 4.394455 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.898995 8.925752 3.349423 7.712840 8.199067 37 H 6.919396 9.124829 4.072016 5.633691 8.124128 38 H 8.103730 10.335351 5.833614 3.490922 9.145632 39 H 6.619656 8.676663 4.888210 3.492334 7.480607 40 H 5.115268 7.205683 2.520768 5.645366 6.206720 41 H 4.181988 4.544841 4.920314 10.692511 4.576243 42 H 7.113423 6.226751 8.275374 14.906759 7.112721 43 H 6.704633 6.077823 7.445167 14.691806 6.963953 44 H 3.259580 3.955574 4.080083 10.965189 4.116275 45 H 2.520679 4.186070 2.760386 9.208957 3.749307 46 H 5.634808 6.959346 2.985564 9.629302 6.662750 47 H 6.634123 7.914808 3.468624 10.540031 7.738635 48 H 6.076922 6.932238 4.175810 11.318463 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669277 18 C 6.669369 4.379713 4.263887 3.667465 4.342960 19 C 10.374393 8.959088 8.918764 8.913597 9.256462 20 C 7.386080 5.359534 5.276004 4.929745 5.473943 21 C 8.379296 6.405324 6.522830 6.142211 6.763201 22 C 9.258758 7.483794 7.588417 7.339771 7.878749 23 C 9.256617 7.670929 7.620007 7.537295 7.927648 24 C 8.367731 6.824742 6.587860 6.593392 6.867901 25 C 7.390104 5.626452 5.332705 5.231833 5.558172 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723945 3.582616 2.532694 3.619726 3.661325 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081932 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661720 1.921873 2.470147 3.062146 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125450 5.740510 5.870910 4.948538 5.668872 37 H 8.625053 6.561774 6.816819 6.309120 7.040337 38 H 10.098433 8.346798 8.551270 8.271040 8.857032 39 H 8.614875 7.279939 6.928083 7.069146 7.210619 40 H 6.837017 5.136381 4.614062 4.607227 4.787248 41 H 4.018398 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176351 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168397 1.092503 47 H 6.834472 4.707062 3.511152 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772238 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762391 2.485250 3.716595 1.401809 26 C 3.860725 6.240626 5.749223 10.281073 6.755797 27 C 4.868264 7.229988 6.544776 10.512211 7.359941 28 C 6.122605 8.522773 7.897450 11.846483 8.739527 29 C 6.573671 8.983918 8.545632 12.897840 9.538790 30 C 5.869168 8.214627 7.958927 12.719614 9.088173 31 C 4.527882 6.852949 6.606898 11.479989 7.760442 32 H 6.768061 7.946502 7.060661 8.903981 7.156909 33 H 5.721275 7.616406 7.214046 11.287650 8.079035 34 H 2.423391 4.170879 3.155665 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825937 2.737574 2.728297 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673954 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407300 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050813 9.622204 13.915276 10.609182 43 H 6.515033 8.776668 8.662086 13.614939 9.866106 44 H 3.376790 5.133216 5.001448 9.872547 6.121821 45 H 2.554157 3.920920 3.532020 8.118907 4.475614 46 H 2.763857 4.791739 4.182525 8.565533 5.078161 47 H 2.689344 4.480405 4.393033 9.430195 5.579030 48 H 3.434342 5.703703 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029984 9.070177 9.021979 7.912649 6.702645 27 C 8.693306 9.599902 9.351899 8.128962 7.045065 28 C 10.076066 10.982809 10.710408 9.465643 8.406341 29 C 10.839054 11.845447 11.699286 10.509176 9.368524 30 C 10.323049 11.429464 11.446218 10.350779 9.121015 31 C 8.969696 10.100018 10.178275 9.135256 7.873623 32 H 7.940003 8.388794 8.111198 7.339619 6.831258 33 H 9.098665 10.063234 10.119463 9.214470 8.156668 34 H 5.101067 5.995396 5.840151 4.722257 3.528110 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928295 4.248915 5.272146 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244147 9.036090 8.656838 7.381833 6.399261 42 H 11.916344 12.911686 12.736609 11.525922 10.407268 43 H 11.054630 12.213247 12.312958 11.263368 10.000966 44 H 7.088628 8.245721 8.555102 7.776988 6.541140 45 H 5.419241 6.517935 6.812286 6.091316 4.901683 46 H 6.433251 7.420243 7.299548 6.144486 4.914643 47 H 6.774072 7.930417 8.086446 7.124086 5.812637 48 H 7.825998 8.928265 8.927688 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418135 7.181269 7.194996 33 H 3.148048 3.671406 4.080006 4.070447 3.593776 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762247 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306242 9.593928 10.024523 9.210549 37 H 8.335436 9.139996 10.509791 11.159163 10.518703 38 H 10.049590 10.624885 12.010004 12.843264 12.381173 39 H 8.134140 8.165346 9.447629 10.583625 10.567291 40 H 5.881408 6.107215 7.446028 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986117 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025823 4.972432 0.000000 35 H 2.829446 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751706 8.539428 5.213478 5.205135 37 H 9.141925 8.403169 9.278341 5.631116 6.814873 38 H 11.035663 9.149028 10.906031 7.020030 8.938920 39 H 9.429275 7.385833 9.487560 5.010216 8.078592 40 H 7.113811 6.459293 7.565804 2.740126 5.624284 41 H 3.368893 5.262533 4.235290 3.170663 4.520358 42 H 3.389605 7.961204 4.837421 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552621 4.572642 44 H 2.806452 5.153990 2.676923 3.641784 2.556998 45 H 4.104404 4.599013 3.786424 2.555020 3.024798 46 H 4.246089 7.405782 6.245017 2.639536 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870446 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707952 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801697 10.082840 7.316281 5.416273 42 H 11.087528 12.242293 13.914808 11.558851 9.475859 43 H 9.723420 11.167093 13.133729 11.532097 9.223466 44 H 6.023882 7.103656 9.055059 8.290378 6.096583 45 H 4.826064 5.525840 7.338624 6.660678 4.587160 46 H 5.803146 6.868304 8.444933 6.372300 4.036956 47 H 5.371110 6.958245 8.858596 7.544060 5.157578 48 H 6.700435 8.105745 9.917378 8.081579 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056356 4.762130 4.403985 47 H 4.891517 6.870276 5.982082 4.903900 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599577257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 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 0.000000035 0.000000580 0.000000202 2 9 0.000000320 0.000001065 0.000000641 3 9 -0.000000335 0.000000488 -0.000000035 4 8 -0.000000104 -0.000000011 -0.000000096 5 7 0.000000571 -0.000000005 0.000000282 6 7 0.000000753 -0.000000559 0.000000429 7 7 0.000000791 -0.000000452 0.000000410 8 7 -0.000000091 -0.000000016 -0.000000055 9 7 -0.000000445 -0.000002019 -0.000001118 10 6 0.000000830 -0.000000746 0.000000374 11 6 0.000000923 -0.000000003 0.000000545 12 6 0.000000375 0.000000105 0.000000373 13 6 0.000000077 0.000000326 0.000000181 14 6 -0.000000146 0.000000597 0.000000143 15 6 -0.000000547 0.000000795 -0.000000086 16 6 -0.000000315 0.000000465 -0.000000029 17 6 -0.000000007 0.000000140 -0.000000018 18 6 -0.000000138 -0.000000172 -0.000000012 19 6 -0.000000233 -0.000001823 -0.000000801 20 6 -0.000000237 -0.000000515 -0.000000404 21 6 -0.000000110 -0.000000730 -0.000000450 22 6 -0.000000310 -0.000001070 -0.000000493 23 6 -0.000000382 -0.000001279 -0.000000810 24 6 -0.000000412 -0.000001090 -0.000000910 25 6 -0.000000458 -0.000000689 -0.000000534 26 6 0.000000021 0.000000557 0.000000240 27 6 -0.000000116 0.000000406 0.000000034 28 6 -0.000000168 0.000000642 0.000000099 29 6 -0.000000023 0.000000976 0.000000376 30 6 0.000000152 0.000001124 0.000000527 31 6 0.000000106 0.000000952 0.000000445 32 1 0.000000888 -0.000001028 0.000000251 33 1 0.000000861 0.000000209 0.000000735 34 1 -0.000000149 -0.000000116 -0.000000149 35 1 -0.000000011 0.000000877 0.000000329 36 1 -0.000000030 0.000000129 0.000000019 37 1 0.000000051 -0.000000603 -0.000000183 38 1 -0.000000064 -0.000001283 -0.000000512 39 1 -0.000000548 -0.000001275 -0.000000908 40 1 -0.000000450 -0.000000583 -0.000000569 41 1 -0.000000258 0.000000144 -0.000000121 42 1 -0.000000047 0.000001138 0.000000414 43 1 0.000000252 0.000001399 0.000000724 44 1 0.000000577 0.000000443 0.000000594 45 1 0.000000463 0.000000015 0.000000368 46 1 -0.000000673 0.000000534 -0.000000289 47 1 -0.000000672 0.000000981 -0.000000115 48 1 -0.000000567 0.000000981 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 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 0.000000238 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 --- 0.00177 0.00300 0.00324 0.00415 0.00670 Eigenvalues --- 0.00809 0.00954 0.01126 0.01407 0.01637 Eigenvalues --- 0.01808 0.01927 0.02053 0.02074 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02252 0.02262 0.02274 0.02297 0.02420 Eigenvalues --- 0.02499 0.02528 0.03250 0.04662 0.04691 Eigenvalues --- 0.04914 0.05136 0.05479 0.05556 0.05596 Eigenvalues --- 0.05798 0.05976 0.06756 0.06893 0.07358 Eigenvalues --- 0.07460 0.08547 0.08610 0.09832 0.12774 Eigenvalues --- 0.15150 0.15603 0.15789 0.15857 0.15961 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16018 0.16085 0.16188 0.16916 0.18352 Eigenvalues --- 0.19038 0.19439 0.20892 0.22011 0.22072 Eigenvalues --- 0.22401 0.22957 0.23290 0.23416 0.24006 Eigenvalues --- 0.24418 0.24679 0.24863 0.24953 0.25018 Eigenvalues --- 0.25163 0.25339 0.25821 0.26117 0.27377 Eigenvalues --- 0.27821 0.29568 0.29848 0.30652 0.31483 Eigenvalues --- 0.32896 0.33682 0.34453 0.34507 0.34541 Eigenvalues --- 0.34658 0.34692 0.34821 0.35338 0.35419 Eigenvalues --- 0.35426 0.35470 0.35495 0.35495 0.35671 Eigenvalues --- 0.35816 0.35969 0.36059 0.36711 0.36952 Eigenvalues --- 0.40282 0.40380 0.41151 0.42088 0.42454 Eigenvalues --- 0.43007 0.44655 0.45512 0.45980 0.46731 Eigenvalues --- 0.46855 0.46975 0.47603 0.47818 0.48093 Eigenvalues --- 0.48396 0.49129 0.49437 0.51074 0.51755 Eigenvalues --- 0.52669 0.53960 0.54437 0.56570 0.59636 Eigenvalues --- 0.63235 0.68256 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.57819218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77115626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 -0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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0.00000 0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.785577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976595 6.695385 2 9 0 -1.994762 10.815140 2.800214 3 9 0 2.386986 9.360142 -0.036062 4 8 0 1.081034 8.426393 4.479608 5 7 0 1.111829 11.204072 5.090520 6 7 0 2.122457 10.931588 5.940785 7 7 0 2.691270 12.623057 4.552813 8 7 0 -0.489717 7.380874 6.490455 9 7 0 3.765530 4.212414 11.970410 10 6 0 3.042684 11.807286 5.578972 11 6 0 1.467974 12.209504 4.271974 12 6 0 -0.110350 10.433929 5.116189 13 6 0 -0.055258 9.193683 4.184244 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366133 7.118939 3.456151 16 6 0 -1.476025 7.894195 5.808475 17 6 0 -2.183969 7.277340 8.050510 18 6 0 -0.864693 7.031794 7.769186 19 6 0 2.980430 4.692476 11.260121 20 6 0 0.122878 6.437198 8.679385 21 6 0 -0.115399 6.360278 10.059252 22 6 0 0.815452 5.786643 10.908692 23 6 0 2.015182 5.282168 10.387292 24 6 0 2.268715 5.360228 9.011606 25 6 0 1.328080 5.933225 8.170888 26 6 0 0.068975 9.646648 2.734864 27 6 0 1.185371 9.289433 1.978295 28 6 0 1.299913 9.719917 0.665791 29 6 0 0.336109 10.505732 0.054415 30 6 0 -0.782376 10.869077 0.796881 31 6 0 -0.895020 10.438607 2.108458 32 1 0 4.000066 11.862235 6.079880 33 1 0 0.813346 12.605997 3.508320 34 1 0 0.898008 7.979855 5.329452 35 1 0 -2.211515 8.977304 4.142470 36 1 0 -2.733967 7.069980 8.957300 37 1 0 -1.029303 6.766928 10.479602 38 1 0 0.623719 5.734105 11.974935 39 1 0 3.197118 4.969627 8.608871 40 1 0 1.518949 5.987361 7.104961 41 1 0 1.958296 8.675420 2.423410 42 1 0 0.459677 10.823447 -0.974741 43 1 0 -1.569166 11.481961 0.371110 44 1 0 -0.941525 11.084426 4.839194 45 1 0 -0.251348 10.109629 6.148703 46 1 0 -0.485237 6.498886 3.638138 47 1 0 -2.260588 6.517145 3.635745 48 1 0 -1.365666 7.427283 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916306 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441378 3.879133 5.595350 2.844232 0.000000 6 N 5.931143 5.179598 6.185637 3.081493 1.348542 7 N 7.626787 5.319687 5.638880 4.495576 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375112 9 N 9.342813 12.683432 13.136013 9.004235 10.161609 10 C 7.211570 5.837955 6.160118 4.060432 2.081023 11 C 6.590690 4.012589 5.246200 3.808512 1.344526 12 C 4.083929 3.009995 5.825409 2.419676 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874924 2.437443 3.842879 15 C 3.712541 3.806222 5.595037 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262362 17 C 1.713050 6.333832 9.519681 4.973119 5.919716 18 C 2.540641 6.346766 8.770205 4.068425 5.337583 19 C 8.183175 11.567608 12.236953 7.970269 9.162779 20 C 3.979680 7.629903 9.467248 4.744796 6.048228 21 C 4.695255 8.721894 10.824808 6.068996 7.046753 22 C 6.069253 9.946381 11.620122 6.954993 7.955344 23 C 6.759237 10.210640 11.198857 6.757182 7.996298 24 C 6.292593 9.301328 9.893109 5.599193 7.131887 25 C 4.977816 7.982387 8.956509 4.461218 6.108785 26 C 5.260868 2.372478 3.623988 2.357418 3.010353 27 C 6.418399 3.621682 2.346596 2.648073 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945796 5.143128 30 C 6.922458 2.342249 3.607705 4.795986 4.704846 31 C 5.602153 1.352677 4.066154 3.684582 3.675060 32 H 7.998883 6.913073 6.802003 4.783997 3.123128 33 H 6.772061 3.405005 5.057129 4.299319 2.134911 34 H 4.096913 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225183 3.355301 4.111193 36 H 2.447725 7.244471 10.599507 6.036872 6.843453 37 H 4.419113 8.734594 11.356715 6.573224 7.301705 38 H 6.765921 10.809665 12.669700 7.977310 8.806472 39 H 7.118198 9.739924 9.729738 5.786005 7.456241 40 H 4.921998 7.361009 7.945020 3.610142 5.606941 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364168 2.554668 4.507664 5.765398 5.434867 44 H 4.146861 2.310684 6.149817 3.359343 2.072135 45 H 3.494259 3.840523 6.765637 2.719265 2.043480 46 H 4.204413 4.648744 5.471398 2.622320 5.176756 47 H 3.462207 4.386517 6.569988 3.940022 5.954565 48 H 4.608827 3.468041 4.877587 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430678 0.000000 9 N 9.176240 11.265598 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952641 0.000000 11 C 2.201442 1.321495 5.663028 11.335702 2.085602 12 C 2.431676 3.599826 3.369521 10.035439 3.470145 13 C 3.293659 4.409066 2.965407 10.001792 4.286424 14 C 4.606382 5.891157 2.475592 10.044287 5.723929 15 C 5.734105 6.925352 3.169183 10.357338 6.776772 16 C 4.710874 6.426910 1.304377 8.888130 5.981947 17 C 6.029077 8.036076 2.305424 7.756025 7.344849 18 C 5.241613 7.365606 1.377539 6.858436 6.547515 19 C 8.243662 10.390654 6.482214 1.162477 9.104935 20 C 5.630079 7.867025 2.461139 5.389752 6.853880 21 C 6.547263 8.798901 3.730689 4.829850 7.727632 22 C 7.270407 9.521158 4.875023 3.508333 8.343537 23 C 7.190194 9.401430 5.085707 2.591207 8.170243 24 C 6.363285 8.532765 4.248312 3.508910 7.344833 25 C 5.530645 7.726746 2.867738 4.831017 6.645486 26 C 4.018182 4.363528 4.421576 11.335375 4.647608 27 C 4.390459 4.473133 5.177654 11.501117 4.770123 28 C 5.474512 5.047081 6.526914 12.814299 5.615488 29 C 6.166177 5.501403 7.202037 13.905312 6.288110 30 C 5.907767 5.408299 6.683562 13.778330 6.195137 31 C 4.902542 4.858823 5.358722 12.559630 5.424321 32 H 2.100207 2.150286 6.356832 9.657801 1.081900 33 H 3.230217 2.148920 6.155730 12.279031 3.145710 34 H 3.253572 5.037686 1.905908 8.155895 4.394443 35 H 5.082959 6.123496 3.320574 10.941018 6.138318 36 H 6.899002 8.925770 3.349423 7.712844 8.199077 37 H 6.919454 9.124897 4.072023 5.633690 8.124190 38 H 8.103765 10.335391 5.833618 3.490922 9.145669 39 H 6.619559 8.676547 4.888205 3.492335 7.480489 40 H 5.115165 7.205571 2.520761 5.645366 6.206605 41 H 4.182006 4.544826 4.920313 10.692508 4.576250 42 H 7.113440 6.226753 8.275374 14.906755 7.112737 43 H 6.704645 6.077833 7.445167 14.691802 6.963966 44 H 3.259578 3.955579 4.080085 10.965180 4.116276 45 H 2.520674 4.186071 2.760383 9.208948 3.749305 46 H 5.634811 6.959331 2.985571 9.629316 6.662745 47 H 6.634124 7.914801 3.468629 10.540044 7.738632 48 H 6.076929 6.932231 4.175815 11.318475 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206959 4.782696 4.811630 3.912248 4.669270 18 C 6.669371 4.379720 4.263889 3.667466 4.342960 19 C 10.374364 8.959079 8.918761 8.913598 9.256472 20 C 7.386073 5.359535 5.276005 4.929746 5.473947 21 C 8.379326 6.405351 6.522846 6.142216 6.763198 22 C 9.258777 7.483813 7.588429 7.339775 7.878749 23 C 9.256594 7.670923 7.620005 7.537296 7.927656 24 C 8.367669 6.824710 6.587842 6.593390 6.867916 25 C 7.390046 5.626420 5.332686 5.231830 5.558187 26 C 3.299718 2.514494 1.523586 2.534746 2.994846 27 C 3.723929 3.582617 2.532694 3.619725 3.661321 28 C 4.385298 4.722785 3.806957 4.766753 4.653923 29 C 4.687405 5.081933 4.350877 5.121834 5.093113 30 C 4.351677 4.392880 3.848360 4.420316 4.634223 31 C 3.660685 3.108404 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211550 6.628214 7.627510 33 H 1.081162 2.855930 3.585420 4.860581 5.904291 34 H 4.396936 2.661718 1.921872 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125472 5.740527 5.870916 4.948538 5.668863 37 H 8.625119 6.561827 6.816849 6.309130 7.040329 38 H 10.098473 8.346832 8.551289 8.271046 8.857029 39 H 8.614780 7.279888 6.928053 7.069140 7.210640 40 H 6.836920 5.136322 4.614024 4.607220 4.787273 41 H 4.018378 3.823966 2.724617 3.859935 3.813268 42 H 5.519587 6.129934 5.434742 6.172662 6.057207 43 H 4.997027 5.073686 4.697672 5.095518 5.347397 44 H 2.719049 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732519 4.175740 46 H 6.068603 4.220158 2.782992 2.168397 1.092503 47 H 6.834465 4.707062 3.511152 2.170152 1.092914 48 H 5.862957 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719461 3.025728 2.501355 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281069 6.755798 27 C 4.868264 7.229990 6.544777 10.512208 7.359941 28 C 6.122604 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897837 9.538791 30 C 5.869169 8.214631 7.958929 12.719611 9.088174 31 C 4.527883 6.852954 6.606901 11.479985 7.760442 32 H 6.768056 7.946504 7.060651 8.903931 7.156887 33 H 5.721277 7.616428 7.214051 11.287625 8.079031 34 H 2.423392 4.170883 3.155667 7.093390 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215233 6.603774 2.939253 37 H 4.825943 2.737566 2.728298 4.581541 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881616 4.632053 2.674489 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264830 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776673 8.662089 13.614935 9.866107 44 H 3.376799 5.133237 5.001458 9.872540 6.121825 45 H 2.554160 3.920937 3.532028 8.118899 4.475616 46 H 2.763857 4.791733 4.182527 8.565546 5.078167 47 H 2.689342 4.480393 4.393031 9.430207 5.579033 48 H 3.434341 5.703697 5.399234 10.233822 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070189 9.021977 7.912632 6.702627 27 C 8.693320 9.599914 9.351897 8.128945 7.045048 28 C 10.076080 10.982821 10.710406 9.465627 8.406325 29 C 10.839068 11.845458 11.699284 10.509160 9.368508 30 C 10.323064 11.429475 11.446216 10.350763 9.121000 31 C 8.969710 10.100030 10.178273 9.135240 7.873607 32 H 7.940024 8.388802 8.111156 7.339530 6.831177 33 H 9.098697 10.063255 10.119444 9.214414 8.156615 34 H 5.101082 5.995408 5.840149 4.722240 3.528089 35 H 6.800797 8.069981 8.397428 7.540835 6.166303 36 H 2.928288 4.248912 5.272150 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036102 8.656836 7.381815 6.399243 42 H 11.916358 12.911698 12.736607 11.525906 10.407253 43 H 11.054645 12.213258 12.312956 11.263353 10.000951 44 H 7.088658 8.245743 8.555098 7.776961 6.541113 45 H 5.419272 6.517957 6.812281 6.091284 4.901650 46 H 6.433249 7.420245 7.299560 6.144506 4.914663 47 H 6.774060 7.930411 8.086456 7.124109 5.812660 48 H 7.825997 8.928267 8.927697 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181289 7.195012 33 H 3.148026 3.671373 4.079972 4.070421 3.593762 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335465 9.140023 10.509818 11.159190 10.518731 38 H 10.049609 10.624905 12.010023 12.843283 12.381193 39 H 8.134111 8.165316 9.447601 10.583598 10.567264 40 H 5.881374 6.107180 7.445996 8.457244 8.301754 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164121 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732509 5.438059 5.221072 47 H 4.004028 4.723066 5.635205 5.956306 5.402182 48 H 2.662844 3.187456 3.923788 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094464 4.161885 0.000000 34 H 4.431163 5.025812 4.972411 0.000000 35 H 2.829448 7.117593 4.766481 3.474616 0.000000 36 H 7.850861 8.751711 8.539456 5.213482 5.205135 37 H 9.141954 8.403229 9.278408 5.631142 6.814883 38 H 11.035682 9.149063 10.906073 7.020048 8.938926 39 H 9.429247 7.385700 9.487472 5.010187 8.078584 40 H 7.113781 6.459170 7.565715 2.740079 5.624275 41 H 3.368893 5.262546 4.235254 3.170663 4.520357 42 H 3.389605 7.961226 4.837396 6.929718 6.060475 43 H 2.135752 7.984423 4.096572 6.552621 4.572644 44 H 2.806450 5.153990 2.676934 3.641784 2.557002 45 H 4.104403 4.599010 3.786430 2.555020 3.024795 46 H 4.246086 7.405779 6.244996 2.639541 3.062179 47 H 4.424393 8.587175 6.821981 3.871033 2.512282 48 H 3.062547 7.870450 5.725233 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305455 0.000000 38 H 4.707944 2.456669 0.000000 39 H 6.301639 4.959088 4.305484 0.000000 40 H 4.763457 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801723 10.082860 7.316250 5.416235 42 H 11.087530 12.242319 13.914827 11.558824 9.475831 43 H 9.723425 11.167121 13.133748 11.532071 9.223439 44 H 6.023905 7.103710 9.055094 8.290332 6.096532 45 H 4.826083 5.525898 7.338660 6.660628 4.587099 46 H 5.803139 6.868296 8.444931 6.372328 4.036989 47 H 5.371096 6.958221 8.858582 7.544094 5.157619 48 H 6.700427 8.105741 9.917378 8.081598 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490518 6.393226 6.056352 4.762132 4.403987 47 H 4.891512 6.870273 5.982082 4.903904 4.822649 48 H 3.550608 5.129080 4.542023 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602778887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000020 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2412 2234. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000188 0.000000600 0.000000260 2 9 0.000000292 0.000001064 0.000000634 3 9 -0.000000289 0.000000496 -0.000000086 4 8 -0.000000149 -0.000000006 -0.000000219 5 7 0.000000614 -0.000000413 0.000000598 6 7 0.000000451 -0.000000324 0.000000009 7 7 0.000001277 -0.000000322 0.000000630 8 7 -0.000000507 0.000000190 -0.000000393 9 7 -0.000000557 -0.000001984 -0.000001212 10 6 0.000000801 -0.000000734 0.000000273 11 6 0.000000658 -0.000000215 0.000000803 12 6 0.000000612 0.000000185 0.000000418 13 6 0.000000022 0.000000479 0.000000094 14 6 -0.000000148 0.000000630 0.000000132 15 6 -0.000000507 0.000000741 -0.000000098 16 6 0.000000473 0.000000159 0.000000294 17 6 -0.000000233 0.000000222 0.000000105 18 6 -0.000000167 -0.000000053 -0.000000470 19 6 -0.000000430 -0.000001698 -0.000000981 20 6 -0.000000131 -0.000000574 -0.000000209 21 6 -0.000000101 -0.000000738 -0.000000225 22 6 0.000000118 -0.000001190 -0.000000647 23 6 -0.000000392 -0.000001292 -0.000000674 24 6 -0.000000521 -0.000001150 -0.000000591 25 6 -0.000000225 -0.000000816 -0.000000631 26 6 0.000000027 0.000000548 0.000000197 27 6 -0.000000227 0.000000461 0.000000102 28 6 -0.000000174 0.000000582 0.000000250 29 6 -0.000000021 0.000001012 0.000000296 30 6 0.000000107 0.000001132 0.000000530 31 6 0.000000268 0.000000833 0.000000552 32 1 0.000000879 -0.000000994 0.000000232 33 1 0.000000734 0.000000311 0.000000577 34 1 -0.000000187 -0.000000145 -0.000000036 35 1 -0.000000026 0.000000884 0.000000317 36 1 0.000000008 0.000000113 0.000000060 37 1 0.000000024 -0.000000535 -0.000000204 38 1 -0.000000065 -0.000001244 -0.000000563 39 1 -0.000000607 -0.000001295 -0.000000919 40 1 -0.000000526 -0.000000599 -0.000000577 41 1 -0.000000245 0.000000164 -0.000000152 42 1 -0.000000041 0.000001139 0.000000395 43 1 0.000000229 0.000001407 0.000000714 44 1 0.000000597 0.000000424 0.000000539 45 1 0.000000454 0.000000056 0.000000316 46 1 -0.000000714 0.000000551 -0.000000300 47 1 -0.000000700 0.000000959 -0.000000120 48 1 -0.000000568 0.000000980 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 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 0.000000437 RMS 0.000000072 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -4.09D-12 DEPred=-1.79D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 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 0.00294 0.00324 0.00411 0.00655 Eigenvalues --- 0.00807 0.00961 0.01131 0.01406 0.01638 Eigenvalues --- 0.01807 0.01926 0.02052 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02274 0.02297 0.02424 Eigenvalues --- 0.02499 0.02527 0.03255 0.04663 0.04692 Eigenvalues --- 0.04952 0.05138 0.05479 0.05554 0.05597 Eigenvalues --- 0.05819 0.05990 0.06755 0.06895 0.07366 Eigenvalues --- 0.07455 0.08576 0.08611 0.09851 0.12771 Eigenvalues --- 0.15109 0.15614 0.15795 0.15857 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16085 0.16189 0.16901 0.18417 Eigenvalues --- 0.19051 0.19424 0.20909 0.22022 0.22175 Eigenvalues --- 0.22447 0.22960 0.23279 0.23416 0.23998 Eigenvalues --- 0.24444 0.24668 0.24860 0.24944 0.25018 Eigenvalues --- 0.25167 0.25358 0.25820 0.26128 0.27337 Eigenvalues --- 0.27806 0.29565 0.29837 0.30659 0.31473 Eigenvalues --- 0.32880 0.33687 0.34453 0.34507 0.34539 Eigenvalues --- 0.34634 0.34691 0.34822 0.35339 0.35419 Eigenvalues --- 0.35426 0.35470 0.35495 0.35496 0.35669 Eigenvalues --- 0.35808 0.35971 0.36061 0.36703 0.36940 Eigenvalues --- 0.40293 0.40378 0.41128 0.42076 0.42464 Eigenvalues --- 0.43027 0.44635 0.45517 0.46067 0.46739 Eigenvalues --- 0.46856 0.46979 0.47598 0.47809 0.48092 Eigenvalues --- 0.48399 0.49201 0.49450 0.51108 0.51769 Eigenvalues --- 0.52640 0.53962 0.54404 0.56553 0.59625 Eigenvalues --- 0.63353 0.68239 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.68946421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79267940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04391 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57679 -0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53666 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54077 D18 -0.60482 0.00000 0.00000 0.00002 0.00002 -0.60480 D19 -2.64495 0.00000 0.00000 0.00002 0.00002 -2.64493 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 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-0.00000 -0.00000 0.00081 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 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.621057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976606 6.695386 2 9 0 -1.994764 10.815128 2.800208 3 9 0 2.387001 9.360157 -0.036054 4 8 0 1.081038 8.426395 4.479610 5 7 0 1.111817 11.204078 5.090521 6 7 0 2.122452 10.931595 5.940777 7 7 0 2.691241 12.623088 4.552825 8 7 0 -0.489714 7.380867 6.490452 9 7 0 3.765519 4.212386 11.970405 10 6 0 3.042669 11.807307 5.578971 11 6 0 1.467947 12.209526 4.271988 12 6 0 -0.110356 10.433927 5.116189 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352894 8.342837 4.379033 15 6 0 -1.366121 7.118931 3.456149 16 6 0 -1.476021 7.894190 5.808472 17 6 0 -2.183961 7.277353 8.050513 18 6 0 -0.864688 7.031797 7.769185 19 6 0 2.980422 4.692455 11.260117 20 6 0 0.122881 6.437197 8.679384 21 6 0 -0.115374 6.360324 10.059257 22 6 0 0.815474 5.786683 10.908696 23 6 0 2.015178 5.282155 10.387289 24 6 0 2.268690 5.360169 9.011597 25 6 0 1.328058 5.933173 8.170879 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299924 9.719925 0.665796 29 6 0 0.336117 10.505733 0.054416 30 6 0 -0.782373 10.869071 0.796878 31 6 0 -0.895017 10.438602 2.108455 32 1 0 4.000052 11.862259 6.079875 33 1 0 0.813310 12.606023 3.508343 34 1 0 0.898011 7.979855 5.329452 35 1 0 -2.211512 8.977293 4.142464 36 1 0 -2.733957 7.069998 8.957306 37 1 0 -1.029257 6.767016 10.479612 38 1 0 0.623759 5.734181 11.974945 39 1 0 3.197074 4.969527 8.608857 40 1 0 1.518910 5.987274 7.104947 41 1 0 1.958308 8.675431 2.423416 42 1 0 0.459686 10.823449 -0.974740 43 1 0 -1.569165 11.481951 0.371105 44 1 0 -0.941535 11.084418 4.839191 45 1 0 -0.251355 10.109625 6.148702 46 1 0 -0.485224 6.498881 3.638140 47 1 0 -2.260575 6.517134 3.635740 48 1 0 -1.365651 7.427274 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879132 5.595347 2.844237 0.000000 6 N 5.931132 5.179595 6.185621 3.081489 1.348542 7 N 7.626769 5.319683 5.638891 4.495591 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375117 9 N 9.342812 12.683437 13.136015 9.004239 10.161628 10 C 7.211557 5.837951 6.160109 4.060437 2.081023 11 C 6.590671 4.012587 5.246217 3.808528 1.344526 12 C 4.083913 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712551 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262360 17 C 1.713050 6.333826 9.519681 4.973115 5.919702 18 C 2.540641 6.346763 8.770205 4.068422 5.337579 19 C 8.183174 11.567612 12.236954 7.970272 9.162796 20 C 3.979680 7.629902 9.467248 4.744795 6.048230 21 C 4.695256 8.721880 10.824795 6.068980 7.046722 22 C 6.069254 9.946370 11.620111 6.954981 7.955323 23 C 6.759235 10.210643 11.198858 6.757184 7.996311 24 C 6.292591 9.301343 9.893123 5.599212 7.131933 25 C 4.977814 7.982402 8.956524 4.461238 6.108830 26 C 5.260864 2.372478 3.623988 2.357417 3.010353 27 C 6.418398 3.621681 2.346596 2.648072 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835365 3.614983 2.350884 4.945795 5.143127 30 C 6.922454 2.342249 3.607704 4.795986 4.704844 31 C 5.602148 1.352677 4.066154 3.684582 3.675059 32 H 7.998872 6.913069 6.801987 4.783999 3.123128 33 H 6.772038 3.405003 5.057163 4.299340 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036867 6.843436 37 H 4.419115 8.734567 11.356690 6.573196 7.301644 38 H 6.765922 10.809648 12.669681 7.977291 8.806433 39 H 7.118195 9.739950 9.729765 5.786037 7.456313 40 H 4.921993 7.361036 7.945049 3.610185 5.607021 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112082 43 H 7.364163 2.554668 4.507664 5.765397 5.434865 44 H 4.146841 2.310685 6.149816 3.359343 2.072134 45 H 3.494241 3.840524 6.765636 2.719265 2.043480 46 H 4.204422 4.648745 5.471406 2.622320 5.176759 47 H 3.462222 4.386515 6.569993 3.940022 5.954566 48 H 4.608835 3.468042 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430688 0.000000 9 N 9.176265 11.265632 7.627330 0.000000 10 C 1.320823 1.357194 5.736017 9.952676 0.000000 11 C 2.201441 1.321495 5.663036 11.335727 2.085602 12 C 2.431676 3.599826 3.369523 10.035450 3.470145 13 C 3.293655 4.409073 2.965408 10.001796 4.286425 14 C 4.606380 5.891161 2.475592 10.044287 5.723930 15 C 5.734101 6.925361 3.169178 10.357330 6.776774 16 C 4.710874 6.426911 1.304377 8.888129 5.981948 17 C 6.029068 8.036062 2.305425 7.756023 7.344839 18 C 5.241613 7.365605 1.377539 6.858436 6.547516 19 C 8.243685 10.390684 6.482214 1.162477 9.104965 20 C 5.630085 7.867032 2.461140 5.389751 6.853889 21 C 6.547233 8.798869 3.730685 4.829850 7.727601 22 C 7.270387 9.521136 4.875021 3.508333 8.343517 23 C 7.190212 9.401454 5.085707 2.591207 8.170267 24 C 6.363341 8.532830 4.248316 3.508909 7.344899 25 C 5.530699 7.726806 2.867743 4.831016 6.645549 26 C 4.018173 4.363535 4.421577 11.335379 4.647604 27 C 4.390445 4.473144 5.177655 11.501120 4.770117 28 C 5.474497 5.047090 6.526914 12.814302 5.615480 29 C 6.166165 5.501407 7.202037 13.905315 6.288102 30 C 5.907758 5.408300 6.683562 13.778334 6.195131 31 C 4.902535 4.858824 5.358723 12.559634 5.424316 32 H 2.100207 2.150286 6.356843 9.657841 1.081900 33 H 3.230216 2.148920 6.155738 12.279054 3.145710 34 H 3.253573 5.037701 1.905908 8.155898 4.394451 35 H 5.082959 6.123496 3.320574 10.941019 6.138318 36 H 6.898991 8.925751 3.349424 7.712839 8.199063 37 H 6.919393 9.124827 4.072016 5.633691 8.124123 38 H 8.103726 10.335346 5.833615 3.490921 9.145625 39 H 6.619646 8.676649 4.888210 3.492334 7.480593 40 H 5.115257 7.205672 2.520769 5.645366 6.206707 41 H 4.181991 4.544840 4.920314 10.692510 4.576245 42 H 7.113428 6.226758 8.275374 14.906758 7.112728 43 H 6.704638 6.077831 7.445167 14.691806 6.963959 44 H 3.259580 3.955574 4.080085 10.965190 4.116275 45 H 2.520679 4.186070 2.760386 9.208959 3.749307 46 H 5.634808 6.959346 2.985565 9.629305 6.662750 47 H 6.634122 7.914808 3.468625 10.540034 7.738635 48 H 6.076923 6.932240 4.175811 11.318465 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883171 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206942 4.782683 4.811625 3.912249 4.669276 18 C 6.669367 4.379714 4.263887 3.667465 4.342960 19 C 10.374386 8.959088 8.918764 8.913598 9.256464 20 C 7.386076 5.359534 5.276004 4.929745 5.473944 21 C 8.379294 6.405325 6.522831 6.142211 6.763201 22 C 9.258755 7.483795 7.588417 7.339771 7.878750 23 C 9.256611 7.670929 7.620007 7.537295 7.927650 24 C 8.367723 6.824741 6.587859 6.593393 6.867903 25 C 7.390097 5.626451 5.332704 5.231833 5.558174 26 C 3.299729 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385313 4.722784 3.806957 4.766755 4.653927 29 C 4.687415 5.081933 4.350877 5.121835 5.093116 30 C 4.351683 4.392881 3.848360 4.420316 4.634225 31 C 3.660690 3.108404 2.562015 3.123685 3.613645 32 H 3.130592 4.456936 5.211550 6.628215 7.627510 33 H 1.081163 2.855929 3.585432 4.860587 5.904306 34 H 4.396951 2.661720 1.921873 2.470147 3.062147 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125451 5.740512 5.870911 4.948539 5.668871 37 H 8.625053 6.561777 6.816820 6.309121 7.040337 38 H 10.098430 8.346800 8.551271 8.271041 8.857033 39 H 8.614865 7.279937 6.928082 7.069146 7.210622 40 H 6.837008 5.136379 4.614061 4.607227 4.787252 41 H 4.018396 3.823965 2.724617 3.859938 3.813274 42 H 5.519597 6.129934 5.434742 6.172663 6.057211 43 H 4.997029 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810201 4.221157 45 H 3.299642 1.091392 2.176352 2.732519 4.175740 46 H 6.068617 4.220159 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719458 3.025732 2.501356 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401810 26 C 3.860725 6.240627 5.749223 10.281073 6.755797 27 C 4.868264 7.229989 6.544776 10.512211 7.359940 28 C 6.122605 8.522773 7.897450 11.846483 8.739526 29 C 6.573671 8.983919 8.545632 12.897840 9.538790 30 C 5.869168 8.214628 7.958927 12.719614 9.088173 31 C 4.527882 6.852950 6.606898 11.479989 7.760442 32 H 6.768057 7.946496 7.060654 8.903967 7.156899 33 H 5.721276 7.616408 7.214046 11.287645 8.079033 34 H 2.423391 4.170879 3.155664 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632053 2.674488 3.407300 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746594 6.893157 42 H 7.638028 10.050814 9.622204 13.915276 10.609182 43 H 6.515033 8.776669 8.662086 13.614939 9.866106 44 H 3.376793 5.133221 5.001451 9.872549 6.121823 45 H 2.554157 3.920921 3.532021 8.118908 4.475615 46 H 2.763857 4.791739 4.182526 8.565536 5.078162 47 H 2.689344 4.480404 4.393034 9.430197 5.579032 48 H 3.434342 5.703703 5.399234 10.233814 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070178 9.021979 7.912649 6.702644 27 C 8.693306 9.599903 9.351898 8.128961 7.045064 28 C 10.076066 10.982809 10.710407 9.465642 8.406340 29 C 10.839055 11.845447 11.699285 10.509175 9.368523 30 C 10.323050 11.429465 11.446218 10.350778 9.121014 31 C 8.969696 10.100019 10.178275 9.135256 7.873623 32 H 7.939994 8.388783 8.111184 7.339604 6.831245 33 H 9.098665 10.063232 10.119458 9.214464 8.156662 34 H 5.101067 5.995397 5.840151 4.722257 3.528109 35 H 6.800792 8.069978 8.397428 7.540840 6.166308 36 H 2.928294 4.248915 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244147 9.036090 8.656837 7.381831 6.399260 42 H 11.916345 12.911687 12.736608 11.525921 10.407267 43 H 11.054631 12.213247 12.312958 11.263367 10.000965 44 H 7.088632 8.245725 8.555104 7.776988 6.541141 45 H 5.419243 6.517937 6.812288 6.091316 4.901683 46 H 6.433252 7.420245 7.299551 6.144489 4.914646 47 H 6.774072 7.930418 8.086449 7.124090 5.812640 48 H 7.825998 8.928267 8.927690 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617060 5.600420 6.418142 7.181277 7.195003 33 H 3.148048 3.671403 4.080004 4.070447 3.593779 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294818 8.306242 9.593928 10.024524 9.210550 37 H 8.335437 9.139997 10.509792 11.159164 10.518704 38 H 10.049590 10.624886 12.010004 12.843265 12.381174 39 H 8.134139 8.165344 9.447628 10.583624 10.567290 40 H 5.881406 6.107213 7.446026 8.457272 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321368 3.651467 4.732516 5.438064 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402182 48 H 2.662846 3.187460 3.923793 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462251 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025819 4.972429 0.000000 35 H 2.829447 7.117593 4.766481 3.474616 0.000000 36 H 7.850857 8.751700 8.539431 5.213478 5.205135 37 H 9.141926 8.403162 9.278343 5.631117 6.814873 38 H 11.035664 9.149019 10.906030 7.020031 8.938920 39 H 9.429274 7.385815 9.487552 5.010215 8.078592 40 H 7.113810 6.459279 7.565796 2.740123 5.624284 41 H 3.368892 5.262536 4.235285 3.170663 4.520359 42 H 3.389605 7.961213 4.837422 6.929718 6.060475 43 H 2.135752 7.984414 4.096582 6.552620 4.572643 44 H 2.806450 5.153990 2.676924 3.641785 2.557000 45 H 4.104403 4.599013 3.786425 2.555021 3.024796 46 H 4.246088 7.405781 6.245016 2.639538 3.062179 47 H 4.424393 8.587177 6.821992 3.871030 2.512281 48 H 3.062549 7.870447 5.725251 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801698 10.082841 7.316279 5.416271 42 H 11.087528 12.242294 13.914808 11.558850 9.475858 43 H 9.723421 11.167095 13.133730 11.532096 9.223465 44 H 6.023887 7.103661 9.055063 8.290377 6.096582 45 H 4.826065 5.525843 7.338626 6.660677 4.587158 46 H 5.803146 6.868304 8.444934 6.372304 4.036960 47 H 5.371109 6.958244 8.858596 7.544064 5.157583 48 H 6.700435 8.105745 9.917379 8.081583 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490526 6.393231 6.056355 4.762131 4.403986 47 H 4.891518 6.870276 5.982081 4.903901 4.822649 48 H 3.550612 5.129083 4.542024 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599742620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000021 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1284 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2039 60. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000136 0.000000547 0.000000238 2 9 0.000000350 0.000001056 0.000000635 3 9 -0.000000320 0.000000476 -0.000000032 4 8 -0.000000015 -0.000000029 -0.000000117 5 7 0.000000663 0.000000016 0.000000337 6 7 0.000000815 -0.000000589 0.000000502 7 7 0.000000795 -0.000000539 0.000000507 8 7 0.000000041 -0.000000096 -0.000000020 9 7 -0.000000312 -0.000002116 -0.000000995 10 6 0.000000805 -0.000000712 0.000000335 11 6 0.000000782 0.000000050 0.000000361 12 6 0.000000401 0.000000159 0.000000332 13 6 0.000000058 0.000000281 0.000000221 14 6 -0.000000188 0.000000512 0.000000117 15 6 -0.000000559 0.000000858 -0.000000053 16 6 -0.000000545 0.000000618 -0.000000155 17 6 0.000000025 0.000000171 -0.000000132 18 6 -0.000000172 -0.000000232 0.000000288 19 6 -0.000000691 -0.000001524 -0.000001218 20 6 -0.000000228 -0.000000526 -0.000000435 21 6 -0.000000121 -0.000000695 -0.000000500 22 6 -0.000000175 -0.000001143 -0.000000553 23 6 -0.000000128 -0.000001433 -0.000000640 24 6 -0.000000419 -0.000001113 -0.000000704 25 6 -0.000000511 -0.000000672 -0.000000507 26 6 -0.000000021 0.000000581 0.000000280 27 6 -0.000000002 0.000000361 -0.000000021 28 6 -0.000000235 0.000000702 0.000000052 29 6 -0.000000018 0.000000965 0.000000415 30 6 0.000000193 0.000001103 0.000000534 31 6 -0.000000023 0.000001031 0.000000359 32 1 0.000000878 -0.000001046 0.000000256 33 1 0.000000870 0.000000208 0.000000746 34 1 -0.000000148 -0.000000137 -0.000000108 35 1 -0.000000003 0.000000889 0.000000333 36 1 -0.000000017 0.000000126 -0.000000011 37 1 0.000000057 -0.000000622 -0.000000181 38 1 -0.000000100 -0.000001272 -0.000000535 39 1 -0.000000581 -0.000001244 -0.000000932 40 1 -0.000000429 -0.000000573 -0.000000594 41 1 -0.000000260 0.000000131 -0.000000104 42 1 -0.000000052 0.000001131 0.000000432 43 1 0.000000265 0.000001388 0.000000733 44 1 0.000000542 0.000000438 0.000000605 45 1 0.000000463 0.000000010 0.000000385 46 1 -0.000000643 0.000000526 -0.000000281 47 1 -0.000000661 0.000000990 -0.000000116 48 1 -0.000000564 0.000000987 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 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 0.000000321 RMS 0.000000070 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= -4.50D-11 DEPred=-1.62D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00177 0.00302 0.00324 0.00414 0.00678 Eigenvalues --- 0.00808 0.00953 0.01120 0.01410 0.01639 Eigenvalues --- 0.01808 0.01926 0.02050 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02189 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02274 0.02298 0.02419 Eigenvalues --- 0.02499 0.02527 0.03255 0.04663 0.04692 Eigenvalues --- 0.04905 0.05130 0.05479 0.05555 0.05595 Eigenvalues --- 0.05796 0.05973 0.06754 0.06896 0.07358 Eigenvalues --- 0.07462 0.08548 0.08613 0.09821 0.12777 Eigenvalues --- 0.15153 0.15613 0.15779 0.15847 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16086 0.16188 0.16926 0.18332 Eigenvalues --- 0.19039 0.19438 0.20873 0.21996 0.22059 Eigenvalues --- 0.22380 0.22959 0.23298 0.23419 0.23998 Eigenvalues --- 0.24441 0.24671 0.24865 0.24953 0.25021 Eigenvalues --- 0.25175 0.25354 0.25830 0.26083 0.27365 Eigenvalues --- 0.27829 0.29574 0.29845 0.30662 0.31489 Eigenvalues --- 0.32911 0.33678 0.34458 0.34508 0.34550 Eigenvalues --- 0.34686 0.34703 0.34846 0.35338 0.35419 Eigenvalues --- 0.35426 0.35471 0.35495 0.35497 0.35672 Eigenvalues --- 0.35814 0.35969 0.36084 0.36772 0.36965 Eigenvalues --- 0.40255 0.40397 0.41060 0.42078 0.42461 Eigenvalues --- 0.43004 0.44659 0.45506 0.46069 0.46761 Eigenvalues --- 0.46839 0.46976 0.47601 0.47814 0.48093 Eigenvalues --- 0.48386 0.49143 0.49450 0.51079 0.51698 Eigenvalues --- 0.52662 0.53959 0.54428 0.56554 0.59653 Eigenvalues --- 0.63272 0.68432 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.84451128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76698905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.823282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976604 6.695390 2 9 0 -1.994761 10.815140 2.800212 3 9 0 2.386983 9.360133 -0.036063 4 8 0 1.081035 8.426398 4.479610 5 7 0 1.111830 11.204076 5.090516 6 7 0 2.122457 10.931596 5.940783 7 7 0 2.691273 12.623059 4.552806 8 7 0 -0.489715 7.380878 6.490459 9 7 0 3.765526 4.212400 11.970407 10 6 0 3.042685 11.807293 5.578969 11 6 0 1.467977 12.209505 4.271966 12 6 0 -0.110349 10.433935 5.116187 13 6 0 -0.055258 9.193686 4.184245 14 6 0 -1.352898 8.342848 4.379040 15 6 0 -1.366133 7.118941 3.456156 16 6 0 -1.476023 7.894201 5.808479 17 6 0 -2.183967 7.277347 8.050514 18 6 0 -0.864692 7.031798 7.769189 19 6 0 2.980427 4.692466 11.260119 20 6 0 0.122878 6.437199 8.679387 21 6 0 -0.115407 6.360258 10.059252 22 6 0 0.815443 5.786620 10.908690 23 6 0 2.015181 5.282161 10.387291 24 6 0 2.268722 5.360241 9.011609 25 6 0 1.328087 5.933242 8.170892 26 6 0 0.068975 9.646648 2.734863 27 6 0 1.185370 9.289430 1.978295 28 6 0 1.299911 9.719911 0.665790 29 6 0 0.336107 10.505724 0.054412 30 6 0 -0.782378 10.869072 0.796878 31 6 0 -0.895020 10.438606 2.108456 32 1 0 4.000066 11.862243 6.079879 33 1 0 0.813351 12.605995 3.508309 34 1 0 0.898008 7.979860 5.329454 35 1 0 -2.211514 8.977308 4.142473 36 1 0 -2.733965 7.069988 8.957304 37 1 0 -1.029317 6.766894 10.479602 38 1 0 0.623704 5.734066 11.974931 39 1 0 3.197131 4.969654 8.608874 40 1 0 1.518964 5.987393 7.104967 41 1 0 1.958296 8.675417 2.423410 42 1 0 0.459674 10.823436 -0.974745 43 1 0 -1.569167 11.481955 0.371106 44 1 0 -0.941524 11.084431 4.839190 45 1 0 -0.251347 10.109636 6.148702 46 1 0 -0.485237 6.498889 3.638144 47 1 0 -2.260588 6.517148 3.635752 48 1 0 -1.365667 7.427283 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441377 3.879133 5.595351 2.844231 0.000000 6 N 5.931142 5.179598 6.185642 3.081494 1.348542 7 N 7.626786 5.319687 5.638883 4.495574 2.190270 8 N 2.553703 5.260916 7.401914 2.757514 4.375115 9 N 9.342813 12.683436 13.136014 9.004238 10.161620 10 C 7.211569 5.837956 6.160124 4.060432 2.081023 11 C 6.590691 4.012589 5.246200 3.808509 1.344526 12 C 4.083929 3.009995 5.825410 2.419676 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002818 5.874923 2.437443 3.842878 15 C 3.712541 3.806222 5.595035 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262362 17 C 1.713050 6.333834 9.519680 4.973119 5.919719 18 C 2.540641 6.346768 8.770205 4.068426 5.337587 19 C 8.183175 11.567612 12.236953 7.970271 9.162790 20 C 3.979681 7.629906 9.467248 4.744797 6.048235 21 C 4.695255 8.721904 10.824814 6.069004 7.046774 22 C 6.069253 9.946390 11.620127 6.955001 7.955365 23 C 6.759237 10.210645 11.198858 6.757185 7.996308 24 C 6.292594 9.301326 9.893104 5.599190 7.131884 25 C 4.977817 7.982384 8.956503 4.461213 6.108779 26 C 5.260867 2.372478 3.623988 2.357418 3.010354 27 C 6.418398 3.621682 2.346596 2.648073 3.654750 28 C 7.588169 4.075556 1.343042 4.033151 4.670795 29 C 7.835367 3.614983 2.350884 4.945796 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602153 1.352677 4.066154 3.684583 3.675061 32 H 7.998880 6.913074 6.802010 4.783998 3.123128 33 H 6.772062 3.405005 5.057125 4.299316 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286105 6.225182 3.355301 4.111192 36 H 2.447724 7.244472 10.599507 6.036872 6.843456 37 H 4.419113 8.734610 11.356725 6.573236 7.301736 38 H 6.765920 10.809678 12.669708 7.977320 8.806501 39 H 7.118199 9.739919 9.729727 5.785997 7.456229 40 H 4.921999 7.361000 7.945008 3.610128 5.606920 41 H 6.555301 4.510771 2.588748 2.249345 3.771481 42 H 8.869065 4.502735 2.595554 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765398 5.434868 44 H 4.146861 2.310684 6.149818 3.359343 2.072135 45 H 3.494258 3.840522 6.765638 2.719265 2.043480 46 H 4.204413 4.648744 5.471396 2.622321 5.176756 47 H 3.462206 4.386517 6.569986 3.940023 5.954565 48 H 4.608826 3.468041 4.877585 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430680 0.000000 9 N 9.176254 11.265611 7.627330 0.000000 10 C 1.320823 1.357194 5.736010 9.952656 0.000000 11 C 2.201441 1.321495 5.663030 11.335714 2.085602 12 C 2.431676 3.599827 3.369524 10.035448 3.470145 13 C 3.293660 4.409066 2.965409 10.001795 4.286425 14 C 4.606382 5.891157 2.475593 10.044287 5.723929 15 C 5.734106 6.925352 3.169181 10.357334 6.776773 16 C 4.710874 6.426910 1.304377 8.888130 5.981947 17 C 6.029079 8.036079 2.305424 7.756025 7.344851 18 C 5.241617 7.365609 1.377540 6.858436 6.547519 19 C 8.243675 10.390667 6.482214 1.162477 9.104948 20 C 5.630087 7.867032 2.461140 5.389752 6.853887 21 C 6.547285 8.798924 3.730691 4.829849 7.727655 22 C 7.270431 9.521182 4.875025 3.508333 8.343562 23 C 7.190206 9.401441 5.085708 2.591206 8.170255 24 C 6.363282 8.532760 4.248311 3.508909 7.344828 25 C 5.530638 7.726737 2.867736 4.831016 6.645478 26 C 4.018184 4.363529 4.421577 11.335378 4.647610 27 C 4.390462 4.473135 5.177654 11.501119 4.770127 28 C 5.474516 5.047084 6.526914 12.814300 5.615493 29 C 6.166180 5.501405 7.202037 13.905314 6.288114 30 C 5.907769 5.408301 6.683563 13.778333 6.195140 31 C 4.902544 4.858825 5.358724 12.559634 5.424323 32 H 2.100207 2.150286 6.356834 9.657817 1.081900 33 H 3.230217 2.148920 6.155733 12.279042 3.145710 34 H 3.253574 5.037686 1.905909 8.155898 4.394444 35 H 5.082959 6.123496 3.320575 10.941019 6.138318 36 H 6.899004 8.925773 3.349424 7.712845 8.199079 37 H 6.919487 9.124931 4.072027 5.633689 8.124224 38 H 8.103797 10.335425 5.833621 3.490921 9.145703 39 H 6.619546 8.676531 4.888202 3.492335 7.480473 40 H 5.115142 7.205546 2.520757 5.645365 6.206580 41 H 4.182010 4.544827 4.920312 10.692509 4.576253 42 H 7.113444 6.226757 8.275374 14.906757 7.112742 43 H 6.704646 6.077835 7.445168 14.691805 6.963969 44 H 3.259577 3.955579 4.080088 10.965189 4.116276 45 H 2.520673 4.186071 2.760387 9.208958 3.749304 46 H 5.634813 6.959331 2.985569 9.629310 6.662747 47 H 6.634125 7.914801 3.468627 10.540037 7.738633 48 H 6.076930 6.932231 4.175814 11.318470 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787467 2.541645 1.563887 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503242 2.479218 17 C 7.206962 4.782699 4.811631 3.912248 4.669268 18 C 6.669375 4.379724 4.263891 3.667466 4.342958 19 C 10.374375 8.959088 8.918764 8.913598 9.256467 20 C 7.386079 5.359542 5.276008 4.929746 5.473944 21 C 8.379348 6.405369 6.522855 6.142219 6.763193 22 C 9.258799 7.483830 7.588437 7.339777 7.878744 23 C 9.256604 7.670931 7.620008 7.537297 7.927653 24 C 8.367665 6.824709 6.587839 6.593388 6.867915 25 C 7.390038 5.626416 5.332682 5.231828 5.558186 26 C 3.299717 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582618 2.532694 3.619724 3.661320 28 C 4.385298 4.722785 3.806957 4.766753 4.653921 29 C 4.687405 5.081933 4.350877 5.121834 5.093111 30 C 4.351678 4.392881 3.848360 4.420316 4.634222 31 C 3.660685 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211551 6.628214 7.627511 33 H 1.081162 2.855931 3.585418 4.860580 5.904289 34 H 4.396936 2.661719 1.921872 2.470147 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125476 5.740530 5.870917 4.948537 5.668861 37 H 8.625151 6.561852 6.816863 6.309135 7.040324 38 H 10.098504 8.346854 8.551301 8.271049 8.857023 39 H 8.614766 7.279880 6.928046 7.069137 7.210639 40 H 6.836898 5.136306 4.614012 4.607216 4.787275 41 H 4.018376 3.823967 2.724617 3.859935 3.813267 42 H 5.519588 6.129934 5.434742 6.172662 6.057206 43 H 4.997028 5.073686 4.697672 5.095518 5.347396 44 H 2.719050 1.091203 2.188455 2.810204 4.221159 45 H 3.299646 1.091392 2.176351 2.732519 4.175740 46 H 6.068601 4.220159 2.782992 2.168397 1.092503 47 H 6.834464 4.707062 3.511152 2.170152 1.092914 48 H 5.862955 4.236868 2.827199 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719463 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428729 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762398 2.485251 3.716594 1.401809 26 C 3.860725 6.240631 5.749227 10.281072 6.755800 27 C 4.868263 7.229990 6.544777 10.512210 7.359942 28 C 6.122604 8.522774 7.897451 11.846482 8.739528 29 C 6.573671 8.983921 8.545634 12.897839 9.538792 30 C 5.869169 8.214632 7.958930 12.719613 9.088176 31 C 4.527884 6.852955 6.606902 11.479988 7.760445 32 H 6.768055 7.946505 7.060654 8.903946 7.156894 33 H 5.721278 7.616431 7.214055 11.287635 8.079037 34 H 2.423392 4.170883 3.155668 7.093392 3.768645 35 H 2.118878 4.261855 4.330359 9.796785 5.699573 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825946 2.737562 2.728298 4.581539 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183329 5.881618 4.632053 2.674488 3.407300 40 H 3.779781 4.033576 2.685849 4.591078 2.151785 41 H 4.885031 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622206 13.915275 10.609183 43 H 6.515035 8.776674 8.662091 13.614939 9.866109 44 H 3.376800 5.133240 5.001463 9.872550 6.121832 45 H 2.554161 3.920940 3.532033 8.118909 4.475624 46 H 2.763857 4.791731 4.182524 8.565541 5.078163 47 H 2.689342 4.480390 4.393028 9.430200 5.579028 48 H 3.434341 5.703695 5.399233 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414937 2.789237 2.410069 1.385615 0.000000 26 C 8.030007 9.070197 9.021980 7.912629 6.702623 27 C 8.693327 9.599921 9.351899 8.128941 7.045042 28 C 10.076087 10.982827 10.710407 9.465623 8.406320 29 C 10.839076 11.845466 11.699286 10.509156 9.368503 30 C 10.323072 11.429484 11.446219 10.350760 9.120996 31 C 8.969720 10.100038 10.178276 9.135238 7.873604 32 H 7.940048 8.388828 8.111168 7.339525 6.831168 33 H 9.098718 10.063276 10.119453 9.214410 8.156609 34 H 5.101089 5.995414 5.840152 4.722237 3.528085 35 H 6.800800 8.069985 8.397429 7.540834 6.166301 36 H 2.928285 4.248910 5.272151 5.287065 4.290793 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244167 9.036107 8.656837 7.381810 6.399237 42 H 11.916365 12.911705 12.736609 11.525902 10.407248 43 H 11.054653 12.213267 12.312959 11.263350 10.000948 44 H 7.088675 8.245760 8.555107 7.776960 6.541110 45 H 5.419291 6.517975 6.812291 6.091284 4.901646 46 H 6.433243 7.420238 7.299555 6.144505 4.914662 47 H 6.774051 7.930402 8.086450 7.124109 5.812661 48 H 7.825993 8.928263 8.927694 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600435 6.418161 7.181294 7.195016 33 H 3.148023 3.671369 4.079968 4.070419 3.593760 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039791 4.996888 5.053580 4.100513 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335478 9.140035 10.509830 11.159203 10.518744 38 H 10.049621 10.624915 12.010033 12.843294 12.381205 39 H 8.134103 8.165306 9.447591 10.583589 10.567257 40 H 5.881362 6.107168 7.445984 8.457233 8.301744 41 H 2.147050 1.082845 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164121 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991295 4.929830 4.986115 4.051173 45 H 3.459950 4.486556 5.711446 6.135336 5.431460 46 H 3.321363 3.651459 4.732508 5.438058 5.221071 47 H 4.004027 4.723065 5.635204 5.956304 5.402181 48 H 2.662844 3.187455 3.923787 4.232179 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094462 4.161885 0.000000 34 H 4.431163 5.025813 4.972410 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850862 8.751712 8.539460 5.213482 5.205135 37 H 9.141968 8.403264 9.278440 5.631154 6.814890 38 H 11.035694 9.149100 10.906102 7.020057 8.938931 39 H 9.429240 7.385683 9.487459 5.010180 8.078581 40 H 7.113771 6.459144 7.565694 2.740065 5.624271 41 H 3.368893 5.262551 4.235250 3.170662 4.520357 42 H 3.389604 7.961232 4.837394 6.929718 6.060475 43 H 2.135752 7.984426 4.096572 6.552621 4.572644 44 H 2.806450 5.153990 2.676936 3.641785 2.557002 45 H 4.104402 4.599009 3.786431 2.555021 3.024794 46 H 4.246085 7.405781 6.244993 2.639540 3.062179 47 H 4.424392 8.587176 6.821979 3.871031 2.512282 48 H 3.062546 7.870452 5.725230 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305446 0.000000 38 H 4.707940 2.456669 0.000000 39 H 6.301643 4.959088 4.305484 0.000000 40 H 4.763462 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801733 10.082869 7.316240 5.416222 42 H 11.087530 12.242332 13.914838 11.558815 9.475819 43 H 9.723426 11.167136 13.133761 11.532063 9.223429 44 H 6.023908 7.103737 9.055117 8.290325 6.096519 45 H 4.826086 5.525926 7.338684 6.660621 4.587084 46 H 5.803137 6.868289 8.444923 6.372327 4.036993 47 H 5.371093 6.958210 8.858570 7.544096 5.157626 48 H 6.700426 8.105737 9.917373 8.081597 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986094 4.529430 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490517 6.393224 6.056351 4.762133 4.403987 47 H 4.891511 6.870271 5.982080 4.903903 4.822649 48 H 3.550607 5.129078 4.542021 4.412053 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600432002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000041 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000236 0.000000608 0.000000234 2 9 0.000000304 0.000001056 0.000000625 3 9 -0.000000288 0.000000506 -0.000000100 4 8 -0.000000154 0.000000016 -0.000000335 5 7 0.000000603 -0.000000170 0.000000375 6 7 0.000000516 -0.000000437 0.000000258 7 7 0.000000995 -0.000000309 0.000000424 8 7 -0.000000568 0.000000212 -0.000000336 9 7 -0.000000603 -0.000001942 -0.000001260 10 6 0.000000813 -0.000000810 0.000000280 11 6 0.000000772 -0.000000140 0.000000862 12 6 0.000000571 0.000000016 0.000000363 13 6 0.000000057 0.000000609 0.000000035 14 6 -0.000000125 0.000000600 0.000000137 15 6 -0.000000510 0.000000728 -0.000000089 16 6 0.000000477 0.000000108 0.000000310 17 6 -0.000000170 0.000000236 0.000000042 18 6 -0.000000088 -0.000000108 -0.000000458 19 6 -0.000000141 -0.000001885 -0.000000714 20 6 -0.000000204 -0.000000511 -0.000000321 21 6 -0.000000088 -0.000000768 -0.000000206 22 6 0.000000075 -0.000001165 -0.000000631 23 6 -0.000000585 -0.000001182 -0.000000782 24 6 -0.000000559 -0.000001120 -0.000000727 25 6 -0.000000174 -0.000000841 -0.000000611 26 6 0.000000088 0.000000506 0.000000198 27 6 -0.000000267 0.000000475 0.000000126 28 6 -0.000000184 0.000000553 0.000000316 29 6 0.000000026 0.000001011 0.000000251 30 6 0.000000087 0.000001146 0.000000525 31 6 0.000000260 0.000000816 0.000000622 32 1 0.000000920 -0.000000988 0.000000253 33 1 0.000000820 0.000000267 0.000000692 34 1 -0.000000202 -0.000000183 0.000000073 35 1 -0.000000026 0.000000893 0.000000324 36 1 -0.000000012 0.000000107 0.000000118 37 1 0.000000003 -0.000000509 -0.000000194 38 1 -0.000000049 -0.000001236 -0.000000566 39 1 -0.000000608 -0.000001305 -0.000000907 40 1 -0.000000537 -0.000000608 -0.000000581 41 1 -0.000000265 0.000000184 -0.000000162 42 1 -0.000000042 0.000001145 0.000000387 43 1 0.000000214 0.000001419 0.000000706 44 1 0.000000623 0.000000441 0.000000533 45 1 0.000000461 0.000000066 0.000000350 46 1 -0.000000724 0.000000567 -0.000000305 47 1 -0.000000708 0.000000945 -0.000000128 48 1 -0.000000568 0.000000983 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000076 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= 1.46D-11 DEPred=-2.82D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00180 0.00295 0.00324 0.00409 0.00660 Eigenvalues --- 0.00807 0.00962 0.01130 0.01404 0.01639 Eigenvalues --- 0.01807 0.01927 0.02052 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02192 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02255 0.02262 0.02275 0.02297 0.02423 Eigenvalues --- 0.02499 0.02529 0.03262 0.04666 0.04691 Eigenvalues --- 0.04956 0.05134 0.05479 0.05552 0.05596 Eigenvalues --- 0.05820 0.05988 0.06754 0.06898 0.07366 Eigenvalues --- 0.07455 0.08576 0.08615 0.09851 0.12769 Eigenvalues --- 0.15091 0.15618 0.15786 0.15850 0.15964 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16086 0.16188 0.16906 0.18415 Eigenvalues --- 0.19054 0.19428 0.20881 0.22021 0.22179 Eigenvalues --- 0.22425 0.22966 0.23280 0.23419 0.23985 Eigenvalues --- 0.24474 0.24657 0.24862 0.24943 0.25020 Eigenvalues --- 0.25177 0.25367 0.25829 0.26107 0.27322 Eigenvalues --- 0.27809 0.29570 0.29834 0.30662 0.31472 Eigenvalues --- 0.32909 0.33671 0.34461 0.34507 0.34554 Eigenvalues --- 0.34664 0.34696 0.34838 0.35339 0.35419 Eigenvalues --- 0.35426 0.35470 0.35495 0.35496 0.35670 Eigenvalues --- 0.35814 0.35971 0.36070 0.36711 0.36963 Eigenvalues --- 0.40218 0.40402 0.41092 0.42059 0.42465 Eigenvalues --- 0.43043 0.44610 0.45519 0.46073 0.46747 Eigenvalues --- 0.46857 0.46979 0.47592 0.47812 0.48091 Eigenvalues --- 0.48387 0.49235 0.49444 0.51156 0.51647 Eigenvalues --- 0.52649 0.53963 0.54411 0.56531 0.59629 Eigenvalues --- 0.63372 0.68419 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-8.10931759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79981560D-03 Quartic linear search produced a step of -0.67334. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 0.00000 -0.00000 2.46492 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 2.84072 0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 0.00000 -0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 0.00000 2.69991 R33 2.65015 0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 -0.00000 0.00000 -0.00000 1.56490 A2 1.85601 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0.00000 0.00000 -0.00089 D83 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00619 -0.00000 -0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 -0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 0.00000 0.00354 D95 -0.00361 0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 -0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.339407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976592 6.695383 2 9 0 -1.994762 10.815135 2.800213 3 9 0 2.386993 9.360149 -0.036058 4 8 0 1.081036 8.426393 4.479609 5 7 0 1.111824 11.204075 5.090520 6 7 0 2.122459 10.931589 5.940776 7 7 0 2.691254 12.623074 4.552817 8 7 0 -0.489715 7.380872 6.490454 9 7 0 3.765524 4.212403 11.970409 10 6 0 3.042680 11.807295 5.578966 11 6 0 1.467958 12.209518 4.271983 12 6 0 -0.110352 10.433927 5.116190 13 6 0 -0.055256 9.193682 4.184245 14 6 0 -1.352897 8.342841 4.379036 15 6 0 -1.366127 7.118936 3.456150 16 6 0 -1.476023 7.894192 5.808473 17 6 0 -2.183968 7.277338 8.050509 18 6 0 -0.864691 7.031793 7.769185 19 6 0 2.980426 4.692469 11.260120 20 6 0 0.122879 6.437197 8.679384 21 6 0 -0.115386 6.360305 10.059255 22 6 0 0.815464 5.786668 10.908695 23 6 0 2.015180 5.282163 10.387292 24 6 0 2.268701 5.360196 9.011603 25 6 0 1.328067 5.933196 8.170884 26 6 0 0.068978 9.646648 2.734865 27 6 0 1.185376 9.289436 1.978298 28 6 0 1.299919 9.719921 0.665794 29 6 0 0.336113 10.505733 0.054417 30 6 0 -0.782374 10.869076 0.796881 31 6 0 -0.895018 10.438606 2.108458 32 1 0 4.000064 11.862244 6.079868 33 1 0 0.813323 12.606016 3.508337 34 1 0 0.898009 7.979855 5.329453 35 1 0 -2.211513 8.977300 4.142468 36 1 0 -2.733965 7.069975 8.957299 37 1 0 -1.029278 6.766979 10.479607 38 1 0 0.623741 5.734150 11.974941 39 1 0 3.197094 4.969574 8.608865 40 1 0 1.518927 5.987311 7.104954 41 1 0 1.958302 8.675425 2.423413 42 1 0 0.459682 10.823449 -0.974739 43 1 0 -1.569164 11.481958 0.371110 44 1 0 -0.941529 11.084421 4.839194 45 1 0 -0.251349 10.109627 6.148704 46 1 0 -0.485231 6.498884 3.638139 47 1 0 -2.260582 6.517141 3.635741 48 1 0 -1.365659 7.427281 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441377 3.879131 5.595348 2.844236 0.000000 6 N 5.931147 5.179595 6.185623 3.081489 1.348542 7 N 7.626785 5.319682 5.638885 4.495586 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375114 9 N 9.342812 12.683433 13.136014 9.004236 10.161617 10 C 7.211573 5.837950 6.160108 4.060434 2.081023 11 C 6.590686 4.012585 5.246212 3.808524 1.344526 12 C 4.083927 3.009996 5.825409 2.419677 1.444818 13 C 4.031225 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712543 3.806221 5.595039 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262363 17 C 1.713050 6.333831 9.519681 4.973118 5.919716 18 C 2.540641 6.346765 8.770205 4.068424 5.337583 19 C 8.183174 11.567609 12.236954 7.970270 9.162786 20 C 3.979680 7.629902 9.467248 4.744795 6.048230 21 C 4.695256 8.721885 10.824801 6.068987 7.046736 22 C 6.069253 9.946373 11.620116 6.954986 7.955331 23 C 6.759236 10.210641 11.198858 6.757183 7.996304 24 C 6.292592 9.301336 9.893118 5.599203 7.131912 25 C 4.977814 7.982395 8.956518 4.461229 6.108811 26 C 5.260868 2.372478 3.623988 2.357418 3.010352 27 C 6.418399 3.621682 2.346596 2.648073 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945796 5.143126 30 C 6.922458 2.342249 3.607704 4.795986 4.704843 31 C 5.602153 1.352677 4.066154 3.684582 3.675058 32 H 7.998887 6.913068 6.801986 4.783997 3.123128 33 H 6.772053 3.405001 5.057155 4.299336 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240123 35 H 2.843549 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244471 10.599508 6.036871 6.843453 37 H 4.419114 8.734577 11.356700 6.573208 7.301671 38 H 6.765922 10.809653 12.669689 7.977298 8.806449 39 H 7.118196 9.739938 9.729754 5.786022 7.456280 40 H 4.921995 7.361025 7.945037 3.610167 5.606987 41 H 6.555303 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112082 43 H 7.364167 2.554668 4.507664 5.765398 5.434865 44 H 4.146857 2.310684 6.149817 3.359343 2.072134 45 H 3.494258 3.840524 6.765637 2.719266 2.043480 46 H 4.204414 4.648744 5.471401 2.622319 5.176757 47 H 3.462209 4.386516 6.569989 3.940022 5.954566 48 H 4.608828 3.468041 4.877587 3.358109 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430683 0.000000 9 N 9.176252 11.265616 7.627329 0.000000 10 C 1.320823 1.357194 5.736013 9.952659 0.000000 11 C 2.201441 1.321495 5.663031 11.335715 2.085602 12 C 2.431676 3.599826 3.369520 10.035442 3.470145 13 C 3.293655 4.409070 2.965407 10.001793 4.286423 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734101 6.925356 3.169182 10.357335 6.776772 16 C 4.710877 6.426912 1.304377 8.888129 5.981950 17 C 6.029082 8.036077 2.305424 7.756023 7.344854 18 C 5.241618 7.365609 1.377539 6.858435 6.547521 19 C 8.243674 10.390671 6.482214 1.162477 9.104952 20 C 5.630085 7.867032 2.461139 5.389751 6.853888 21 C 6.547248 8.798885 3.730686 4.829850 7.727618 22 C 7.270397 9.521147 4.875021 3.508333 8.343528 23 C 7.190204 9.401444 5.085707 2.591207 8.170257 24 C 6.363315 8.532802 4.248315 3.508909 7.344870 25 C 5.530676 7.726782 2.867741 4.831016 6.645523 26 C 4.018174 4.363530 4.421576 11.335376 4.647602 27 C 4.390447 4.473138 5.177654 11.501118 4.770115 28 C 5.474499 5.047084 6.526914 12.814300 5.615479 29 C 6.166166 5.501402 7.202037 13.905313 6.288100 30 C 5.907759 5.408296 6.683561 13.778331 6.195129 31 C 4.902536 4.858821 5.358722 12.559631 5.424315 32 H 2.100207 2.150286 6.356838 9.657823 1.081900 33 H 3.230217 2.148920 6.155734 12.279042 3.145710 34 H 3.253571 5.037695 1.905908 8.155895 4.394447 35 H 5.082959 6.123495 3.320574 10.941018 6.138317 36 H 6.899009 8.925770 3.349423 7.712841 8.199083 37 H 6.919423 9.124859 4.072018 5.633691 8.124156 38 H 8.103744 10.335367 5.833615 3.490922 9.145647 39 H 6.619605 8.676605 4.888208 3.492334 7.480546 40 H 5.115217 7.205630 2.520767 5.645365 6.206663 41 H 4.181993 4.544834 4.920313 10.692509 4.576243 42 H 7.113429 6.226753 8.275373 14.906756 7.112727 43 H 6.704638 6.077828 7.445166 14.691803 6.963958 44 H 3.259580 3.955575 4.080083 10.965181 4.116276 45 H 2.520678 4.186071 2.760383 9.208950 3.749307 46 H 5.634808 6.959339 2.985570 9.629312 6.662746 47 H 6.634123 7.914805 3.468630 10.540041 7.738633 48 H 6.076923 6.932234 4.175814 11.318471 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965564 2.519002 1.503242 2.479218 17 C 7.206956 4.782694 4.811630 3.912249 4.669271 18 C 6.669371 4.379718 4.263888 3.667465 4.342960 19 C 10.374375 8.959081 8.918761 8.913598 9.256469 20 C 7.386076 5.359534 5.276004 4.929745 5.473946 21 C 8.379308 6.405335 6.522836 6.142213 6.763201 22 C 9.258764 7.483801 7.588421 7.339773 7.878751 23 C 9.256603 7.670924 7.620005 7.537296 7.927654 24 C 8.367700 6.824725 6.587851 6.593392 6.867911 25 C 7.390076 5.626436 5.332696 5.231832 5.558182 26 C 3.299724 2.514494 1.523586 2.534746 2.994846 27 C 3.723940 3.582616 2.532694 3.619725 3.661323 28 C 4.385308 4.722784 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121834 5.093113 30 C 4.351680 4.392881 3.848360 4.420316 4.634223 31 C 3.660687 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211548 6.628214 7.627508 33 H 1.081162 2.855930 3.585429 4.860585 5.904301 34 H 4.396946 2.661718 1.921872 2.470148 3.062150 35 H 4.899237 2.735833 2.167489 1.093492 2.153886 36 H 8.125469 5.740526 5.870916 4.948538 5.668864 37 H 8.625081 6.561797 6.816832 6.309124 7.040334 38 H 10.098448 8.346811 8.551277 8.271042 8.857032 39 H 8.614828 7.279913 6.928069 7.069144 7.210633 40 H 6.836972 5.136353 4.614045 4.607225 4.787263 41 H 4.018391 3.823965 2.724617 3.859936 3.813270 42 H 5.519593 6.129934 5.434742 6.172662 6.057208 43 H 4.997026 5.073686 4.697672 5.095517 5.347397 44 H 2.719044 1.091203 2.188454 2.810202 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175741 46 H 6.068612 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240630 5.749225 10.281070 6.755797 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122605 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897838 9.538790 30 C 5.869169 8.214631 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768059 7.946511 7.060658 8.903952 7.156898 33 H 5.721277 7.616421 7.214050 11.287635 8.079032 34 H 2.423392 4.170882 3.155666 7.093390 3.768642 35 H 2.118878 4.261856 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825939 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746593 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662088 13.614936 9.866106 44 H 3.376796 5.133233 5.001454 9.872541 6.121823 45 H 2.554161 3.920935 3.532026 8.118900 4.475615 46 H 2.763857 4.791733 4.182526 8.565543 5.078165 47 H 2.689343 4.480395 4.393033 9.430204 5.579034 48 H 3.434341 5.703698 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029990 9.070182 9.021977 7.912641 6.702637 27 C 8.693312 9.599907 9.351898 8.128954 7.045057 28 C 10.076072 10.982814 10.710407 9.465636 8.406334 29 C 10.839060 11.845451 11.699284 10.509169 9.368517 30 C 10.323055 11.429468 11.446217 10.350771 9.121008 31 C 8.969702 10.100022 10.178273 9.135249 7.873616 32 H 7.940012 8.388795 8.111173 7.339572 6.831217 33 H 9.098678 10.063241 10.119451 9.214443 8.156643 34 H 5.101073 5.995401 5.840149 4.722249 3.528100 35 H 6.800793 8.069979 8.397428 7.540838 6.166306 36 H 2.928293 4.248914 5.272147 5.287056 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656837 7.381824 6.399253 42 H 11.916350 12.911691 12.736607 11.525915 10.407261 43 H 11.054636 12.213251 12.312956 11.263361 10.000959 44 H 7.088641 8.245730 8.555099 7.776974 6.541127 45 H 5.419254 6.517943 6.812282 6.091300 4.901667 46 H 6.433252 7.420246 7.299557 6.144499 4.914655 47 H 6.774068 7.930417 8.086455 7.124101 5.812652 48 H 7.825998 8.928268 8.927695 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600419 6.418140 7.181276 7.195002 33 H 3.148042 3.671396 4.079996 4.070440 3.593773 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335448 9.140008 10.509803 11.159174 10.518714 38 H 10.049598 10.624894 12.010012 12.843272 12.381181 39 H 8.134127 8.165332 9.447616 10.583613 10.567279 40 H 5.881392 6.107200 7.446014 8.457261 8.301770 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459951 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732512 5.438061 5.221074 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187456 3.923789 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462250 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431164 5.025814 4.972424 0.000000 35 H 2.829447 7.117592 4.766480 3.474617 0.000000 36 H 7.850861 8.751720 8.539448 5.213481 5.205136 37 H 9.141937 8.403197 9.278369 5.631127 6.814876 38 H 11.035670 9.149043 10.906047 7.020037 8.938922 39 H 9.429262 7.385763 9.487518 5.010202 8.078589 40 H 7.113798 6.459232 7.565763 2.740104 5.624281 41 H 3.368893 5.262535 4.235279 3.170663 4.520358 42 H 3.389605 7.961211 4.837415 6.929718 6.060475 43 H 2.135752 7.984413 4.096578 6.552621 4.572643 44 H 2.806450 5.153991 2.676926 3.641783 2.557000 45 H 4.104403 4.599013 3.786426 2.555019 3.024796 46 H 4.246087 7.405778 6.245010 2.639541 3.062179 47 H 4.424392 8.587175 6.821988 3.871033 2.512282 48 H 3.062547 7.870444 5.725244 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456670 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763448 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801708 10.082849 7.316266 5.416256 42 H 11.087530 12.242304 13.914816 11.558839 9.475846 43 H 9.723425 11.167105 13.133736 11.532085 9.223454 44 H 6.023902 7.103680 9.055073 8.290355 6.096560 45 H 4.826082 5.525866 7.338638 6.660653 4.587132 46 H 5.803138 6.868301 8.444934 6.372318 4.036975 47 H 5.371098 6.958235 8.858592 7.544081 5.157601 48 H 6.700428 8.105743 9.917379 8.081592 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393228 6.056353 4.762131 4.403987 47 H 4.891514 6.870273 5.982080 4.903901 4.822650 48 H 3.550608 5.129080 4.542022 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600537060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= 0.000021 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000037 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2600 479. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000092 0.000000592 0.000000225 2 9 0.000000297 0.000001065 0.000000643 3 9 -0.000000317 0.000000494 -0.000000051 4 8 -0.000000135 -0.000000017 -0.000000074 5 7 0.000000621 -0.000000193 0.000000520 6 7 0.000000536 -0.000000468 0.000000155 7 7 0.000001062 -0.000000376 0.000000564 8 7 -0.000000305 0.000000031 -0.000000217 9 7 -0.000000521 -0.000001992 -0.000001182 10 6 0.000000833 -0.000000672 0.000000325 11 6 0.000000777 -0.000000171 0.000000598 12 6 0.000000474 0.000000201 0.000000395 13 6 0.000000007 0.000000341 0.000000120 14 6 -0.000000126 0.000000655 0.000000124 15 6 -0.000000547 0.000000760 -0.000000099 16 6 0.000000101 0.000000285 0.000000153 17 6 -0.000000092 0.000000188 0.000000086 18 6 -0.000000135 -0.000000093 -0.000000297 19 6 -0.000000195 -0.000001840 -0.000000764 20 6 -0.000000197 -0.000000536 -0.000000323 21 6 -0.000000133 -0.000000773 -0.000000339 22 6 -0.000000239 -0.000001063 -0.000000541 23 6 -0.000000381 -0.000001288 -0.000000784 24 6 -0.000000453 -0.000001118 -0.000000845 25 6 -0.000000361 -0.000000678 -0.000000604 26 6 0.000000019 0.000000569 0.000000222 27 6 -0.000000189 0.000000430 0.000000088 28 6 -0.000000148 0.000000615 0.000000144 29 6 -0.000000033 0.000000992 0.000000345 30 6 0.000000126 0.000001126 0.000000537 31 6 0.000000223 0.000000879 0.000000496 32 1 0.000000889 -0.000001013 0.000000249 33 1 0.000000805 0.000000258 0.000000661 34 1 -0.000000140 -0.000000099 -0.000000175 35 1 -0.000000017 0.000000883 0.000000332 36 1 -0.000000023 0.000000144 0.000000042 37 1 0.000000049 -0.000000576 -0.000000190 38 1 -0.000000060 -0.000001261 -0.000000514 39 1 -0.000000559 -0.000001300 -0.000000925 40 1 -0.000000481 -0.000000602 -0.000000560 41 1 -0.000000248 0.000000154 -0.000000135 42 1 -0.000000044 0.000001140 0.000000401 43 1 0.000000241 0.000001402 0.000000718 44 1 0.000000586 0.000000438 0.000000593 45 1 0.000000466 -0.000000004 0.000000323 46 1 -0.000000693 0.000000544 -0.000000295 47 1 -0.000000679 0.000000972 -0.000000113 48 1 -0.000000569 0.000000976 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 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 0.000000192 RMS 0.000000029 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=-2.34D-11 R=-5.64D-01 Trust test=-5.64D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00176 0.00297 0.00324 0.00411 0.00671 Eigenvalues --- 0.00807 0.00958 0.01128 0.01406 0.01638 Eigenvalues --- 0.01807 0.01927 0.02051 0.02078 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02254 0.02262 0.02275 0.02297 0.02421 Eigenvalues --- 0.02499 0.02529 0.03240 0.04665 0.04691 Eigenvalues --- 0.04928 0.05136 0.05486 0.05553 0.05596 Eigenvalues --- 0.05805 0.05976 0.06754 0.06896 0.07359 Eigenvalues --- 0.07457 0.08569 0.08615 0.09836 0.12773 Eigenvalues --- 0.15114 0.15617 0.15785 0.15854 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16086 0.16191 0.16924 0.18382 Eigenvalues --- 0.19035 0.19402 0.20870 0.22018 0.22121 Eigenvalues --- 0.22399 0.22967 0.23288 0.23419 0.23994 Eigenvalues --- 0.24468 0.24664 0.24862 0.24947 0.25021 Eigenvalues --- 0.25179 0.25342 0.25832 0.26113 0.27343 Eigenvalues --- 0.27822 0.29581 0.29840 0.30655 0.31477 Eigenvalues --- 0.32932 0.33685 0.34450 0.34507 0.34536 Eigenvalues --- 0.34629 0.34696 0.34805 0.35339 0.35419 Eigenvalues --- 0.35426 0.35467 0.35495 0.35496 0.35672 Eigenvalues --- 0.35814 0.35971 0.36093 0.36639 0.36967 Eigenvalues --- 0.40223 0.40410 0.41109 0.42084 0.42460 Eigenvalues --- 0.43021 0.44642 0.45516 0.46031 0.46755 Eigenvalues --- 0.46879 0.46975 0.47596 0.47812 0.48091 Eigenvalues --- 0.48387 0.49227 0.49449 0.51166 0.51663 Eigenvalues --- 0.52637 0.53970 0.54408 0.56547 0.59633 Eigenvalues --- 0.63341 0.68195 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.90721893D-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= 1.76236326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.518858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976606 6.695389 2 9 0 -1.994764 10.815133 2.800209 3 9 0 2.386993 9.360146 -0.036058 4 8 0 1.081036 8.426396 4.479610 5 7 0 1.111824 11.204077 5.090519 6 7 0 2.122454 10.931595 5.940781 7 7 0 2.691258 12.623072 4.552816 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765523 4.212393 11.970405 10 6 0 3.042677 11.807298 5.578971 11 6 0 1.467963 12.209515 4.271978 12 6 0 -0.110353 10.433931 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342842 4.379037 15 6 0 -1.366128 7.118936 3.456153 16 6 0 -1.476022 7.894196 5.808475 17 6 0 -2.183964 7.277351 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980425 4.692461 11.260117 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115391 6.360289 10.059254 22 6 0 0.815458 5.786650 10.908693 23 6 0 2.015180 5.282158 10.387290 24 6 0 2.268707 5.360208 9.011603 25 6 0 1.328074 5.933210 8.170885 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289435 1.978297 28 6 0 1.299918 9.719918 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869070 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862249 6.079878 33 1 0 0.813332 12.606009 3.508327 34 1 0 0.898009 7.979858 5.329453 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733960 7.069995 8.957306 37 1 0 -1.029288 6.766952 10.479606 38 1 0 0.623730 5.734120 11.974937 39 1 0 3.197104 4.969595 8.608866 40 1 0 1.518938 5.987338 7.104957 41 1 0 1.958302 8.675425 2.423414 42 1 0 0.459680 10.823441 -0.974743 43 1 0 -1.569166 11.481951 0.371105 44 1 0 -0.941529 11.084425 4.839189 45 1 0 -0.251352 10.109631 6.148702 46 1 0 -0.485232 6.498885 3.638142 47 1 0 -2.260583 6.517141 3.635746 48 1 0 -1.365660 7.427279 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879134 5.595349 2.844234 0.000000 6 N 5.931136 5.179598 6.185631 3.081492 1.348542 7 N 7.626777 5.319687 5.638885 4.495582 2.190270 8 N 2.553703 5.260916 7.401915 2.757513 4.375116 9 N 9.342813 12.683437 13.136014 9.004238 10.161624 10 C 7.211562 5.837955 6.160115 4.060434 2.081023 11 C 6.590680 4.012590 5.246208 3.808519 1.344526 12 C 4.083921 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919709 18 C 2.540641 6.346766 8.770205 4.068424 5.337582 19 C 8.183175 11.567613 12.236953 7.970272 9.162792 20 C 3.979680 7.629904 9.467248 4.744796 6.048231 21 C 4.695256 8.721893 10.824805 6.068992 7.046749 22 C 6.069253 9.946381 11.620119 6.954991 7.955344 23 C 6.759236 10.210644 11.198857 6.757184 7.996309 24 C 6.292593 9.301334 9.893112 5.599200 7.131906 25 C 4.977815 7.982392 8.956513 4.461224 6.108802 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607704 4.795986 4.704846 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998875 6.913073 6.801997 4.783998 3.123128 33 H 6.772050 3.405006 5.057143 4.299328 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244468 10.599507 6.036869 6.843444 37 H 4.419114 8.734590 11.356709 6.573217 7.301692 38 H 6.765921 10.809664 12.669695 7.977306 8.806468 39 H 7.118197 9.739933 9.729744 5.786015 7.456268 40 H 4.921996 7.361017 7.945027 3.610154 5.606967 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146852 2.310684 6.149816 3.359343 2.072134 45 H 3.494248 3.840523 6.765637 2.719266 2.043480 46 H 4.204418 4.648743 5.471402 2.622320 5.176758 47 H 3.462215 4.386515 6.569991 3.940023 5.954566 48 H 4.608831 3.468040 4.877590 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430683 0.000000 9 N 9.176258 11.265620 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952664 0.000000 11 C 2.201441 1.321496 5.663032 11.335719 2.085602 12 C 2.431676 3.599826 3.369524 10.035449 3.470145 13 C 3.293657 4.409069 2.965409 10.001796 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734103 6.925356 3.169180 10.357332 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981947 17 C 6.029072 8.036069 2.305424 7.756024 7.344843 18 C 5.241613 7.365606 1.377539 6.858436 6.547516 19 C 8.243679 10.390674 6.482215 1.162477 9.104955 20 C 5.630084 7.867031 2.461140 5.389752 6.853886 21 C 6.547260 8.798897 3.730689 4.829850 7.727628 22 C 7.270409 9.521159 4.875023 3.508333 8.343539 23 C 7.190208 9.401446 5.085707 2.591207 8.170259 24 C 6.363308 8.532791 4.248313 3.508909 7.344860 25 C 5.530665 7.726768 2.867739 4.831016 6.645509 26 C 4.018179 4.363532 4.421577 11.335378 4.647607 27 C 4.390453 4.473138 5.177655 11.501119 4.770121 28 C 5.474507 5.047086 6.526914 12.814300 5.615486 29 C 6.166173 5.501407 7.202037 13.905314 6.288108 30 C 5.907765 5.408302 6.683562 13.778333 6.195137 31 C 4.902541 4.858826 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356837 9.657827 1.081900 33 H 3.230216 2.148920 6.155735 12.279047 3.145710 34 H 3.253573 5.037692 1.905908 8.155898 4.394446 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898995 8.925760 3.349424 7.712842 8.199069 37 H 6.919441 9.124881 4.072022 5.633690 8.124175 38 H 8.103762 10.335387 5.833618 3.490922 9.145665 39 H 6.619592 8.676585 4.888206 3.492335 7.480528 40 H 5.115195 7.205604 2.520762 5.645366 6.206638 41 H 4.181999 4.544832 4.920313 10.692509 4.576247 42 H 7.113436 6.226758 8.275374 14.906757 7.112736 43 H 6.704643 6.077835 7.445167 14.691806 6.963966 44 H 3.259578 3.955577 4.080088 10.965190 4.116275 45 H 2.520676 4.186071 2.760387 9.208960 3.749306 46 H 5.634810 6.959338 2.985567 9.629308 6.662748 47 H 6.634123 7.914805 3.468626 10.540036 7.738633 48 H 6.076927 6.932236 4.175812 11.318468 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206951 4.782690 4.811628 3.912248 4.669273 18 C 6.669370 4.379719 4.263889 3.667465 4.342960 19 C 10.374379 8.959088 8.918764 8.913598 9.256466 20 C 7.386077 5.359538 5.276006 4.929745 5.473944 21 C 8.379321 6.405348 6.522843 6.142215 6.763197 22 C 9.258777 7.483813 7.588428 7.339775 7.878747 23 C 9.256607 7.670930 7.620008 7.537296 7.927651 24 C 8.367691 6.824724 6.587848 6.593390 6.867909 25 C 7.390065 5.626432 5.332692 5.231830 5.558181 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723936 3.582616 2.532694 3.619726 3.661324 28 C 4.385305 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121835 5.093114 30 C 4.351682 4.392881 3.848360 4.420316 4.634223 31 C 3.660689 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585425 4.860584 5.904298 34 H 4.396943 2.661719 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125462 5.740520 5.870914 4.948538 5.668867 37 H 8.625104 6.561817 6.816843 6.309128 7.040330 38 H 10.098468 8.346829 8.551287 8.271045 8.857028 39 H 8.614811 7.279906 6.928063 7.069141 7.210631 40 H 6.836949 5.136340 4.614034 4.607221 4.787264 41 H 4.018385 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697672 5.095517 5.347396 44 H 2.719045 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732519 4.175740 46 H 6.068609 4.220159 2.782993 2.168398 1.092503 47 H 6.834469 4.707062 3.511153 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958928 12.719613 9.088174 31 C 4.527883 6.852952 6.606900 11.479989 7.760443 32 H 6.768055 7.946499 7.060652 8.903954 7.156894 33 H 5.721277 7.616419 7.214050 11.287639 8.079034 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515034 8.776672 8.662088 13.614939 9.866107 44 H 3.376797 5.133231 5.001457 9.872550 6.121828 45 H 2.554159 3.920930 3.532027 8.118909 4.475620 46 H 2.763857 4.791735 4.182525 8.565539 5.078163 47 H 2.689343 4.480398 4.393031 9.430199 5.579030 48 H 3.434342 5.703699 5.399233 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070188 9.021979 7.912638 6.702632 27 C 8.693317 9.599912 9.351898 8.128950 7.045052 28 C 10.076077 10.982818 10.710407 9.465631 8.406329 29 C 10.839066 11.845457 11.699285 10.509165 9.368512 30 C 10.323062 11.429475 11.446219 10.350768 9.121004 31 C 8.969709 10.100029 10.178275 9.135246 7.873612 32 H 7.940021 8.388805 8.111174 7.339560 6.831202 33 H 9.098692 10.063254 10.119455 9.214435 8.156633 34 H 5.101078 5.995406 5.840151 4.722246 3.528096 35 H 6.800796 8.069981 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656837 7.381820 6.399247 42 H 11.916355 12.911696 12.736608 11.525910 10.407256 43 H 11.054643 12.213257 12.312958 11.263358 10.000955 44 H 7.088656 8.245744 8.555106 7.776973 6.541125 45 H 5.419269 6.517958 6.812290 6.091299 4.901664 46 H 6.433248 7.420241 7.299553 6.144498 4.914655 47 H 6.774062 7.930410 8.086450 7.124100 5.812652 48 H 7.825996 8.928265 8.927692 7.816103 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600427 6.418151 7.181286 7.195011 33 H 3.148036 3.671386 4.079986 4.070434 3.593772 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210552 37 H 8.335459 9.140017 10.509812 11.159185 10.518726 38 H 10.049606 10.624901 12.010019 12.843280 12.381190 39 H 8.134120 8.165323 9.447607 10.583605 10.567272 40 H 5.881382 6.107189 7.446003 8.457251 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321366 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723068 5.635208 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462256 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025815 4.972419 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850859 8.751704 8.539445 5.213480 5.205135 37 H 9.141949 8.403214 9.278393 5.631136 6.814882 38 H 11.035680 9.149060 10.906068 7.020044 8.938926 39 H 9.429255 7.385743 9.487502 5.010196 8.078586 40 H 7.113789 6.459205 7.565742 2.740092 5.624277 41 H 3.368893 5.262542 4.235267 3.170663 4.520359 42 H 3.389605 7.961223 4.837409 6.929718 6.060476 43 H 2.135752 7.984422 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676929 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024794 46 H 4.246086 7.405781 6.245005 2.639540 3.062179 47 H 4.424392 8.587176 6.821986 3.871032 2.512282 48 H 3.062546 7.870449 5.725241 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082855 7.316258 5.416245 42 H 11.087529 12.242314 13.914824 11.558830 9.475837 43 H 9.723423 11.167117 13.133746 11.532078 9.223445 44 H 6.023898 7.103702 9.055092 8.290349 6.096549 45 H 4.826074 5.525887 7.338657 6.660648 4.587119 46 H 5.803142 6.868296 8.444928 6.372317 4.036977 47 H 5.371102 6.958226 8.858583 7.544081 5.157606 48 H 6.700431 8.105741 9.917376 8.081590 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762132 4.403987 47 H 4.891516 6.870274 5.982080 4.903902 4.822648 48 H 3.550611 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600341513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000018 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2821 2732. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000580 0.000000246 2 9 0.000000293 0.000001077 0.000000653 3 9 -0.000000298 0.000000480 -0.000000063 4 8 -0.000000142 -0.000000018 -0.000000088 5 7 0.000000736 -0.000000276 0.000000599 6 7 0.000000520 -0.000000456 0.000000096 7 7 0.000001141 -0.000000355 0.000000585 8 7 -0.000000270 0.000000064 -0.000000154 9 7 -0.000000513 -0.000001996 -0.000001173 10 6 0.000000808 -0.000000737 0.000000339 11 6 0.000000593 -0.000000146 0.000000579 12 6 0.000000505 0.000000254 0.000000376 13 6 0.000000089 0.000000350 0.000000149 14 6 -0.000000170 0.000000594 0.000000099 15 6 -0.000000538 0.000000801 -0.000000090 16 6 0.000000065 0.000000349 0.000000142 17 6 -0.000000106 0.000000158 0.000000046 18 6 -0.000000139 -0.000000087 -0.000000275 19 6 -0.000000174 -0.000001849 -0.000000761 20 6 -0.000000177 -0.000000576 -0.000000255 21 6 -0.000000113 -0.000000697 -0.000000396 22 6 -0.000000279 -0.000001039 -0.000000517 23 6 -0.000000409 -0.000001277 -0.000000753 24 6 -0.000000431 -0.000001124 -0.000000926 25 6 -0.000000447 -0.000000722 -0.000000618 26 6 -0.000000008 0.000000562 0.000000227 27 6 -0.000000167 0.000000425 0.000000078 28 6 -0.000000190 0.000000646 0.000000132 29 6 -0.000000022 0.000000991 0.000000353 30 6 0.000000127 0.000001133 0.000000549 31 6 0.000000219 0.000000874 0.000000440 32 1 0.000000892 -0.000001025 0.000000240 33 1 0.000000802 0.000000281 0.000000653 34 1 -0.000000148 -0.000000111 -0.000000150 35 1 -0.000000019 0.000000883 0.000000325 36 1 -0.000000009 0.000000117 0.000000009 37 1 0.000000087 -0.000000570 -0.000000196 38 1 -0.000000036 -0.000001247 -0.000000507 39 1 -0.000000554 -0.000001325 -0.000000913 40 1 -0.000000482 -0.000000620 -0.000000551 41 1 -0.000000255 0.000000145 -0.000000134 42 1 -0.000000044 0.000001139 0.000000408 43 1 0.000000247 0.000001403 0.000000720 44 1 0.000000575 0.000000416 0.000000599 45 1 0.000000462 0.000000037 0.000000318 46 1 -0.000000678 0.000000540 -0.000000289 47 1 -0.000000678 0.000000974 -0.000000116 48 1 -0.000000567 0.000000979 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 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 0.000000223 RMS 0.000000040 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -1.00D-11 DEPred=-2.52D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00179 0.00292 0.00324 0.00408 0.00664 Eigenvalues --- 0.00819 0.00959 0.01133 0.01406 0.01638 Eigenvalues --- 0.01808 0.01927 0.02054 0.02068 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02255 0.02262 0.02275 0.02297 0.02423 Eigenvalues --- 0.02499 0.02532 0.03240 0.04661 0.04693 Eigenvalues --- 0.04945 0.05139 0.05483 0.05552 0.05596 Eigenvalues --- 0.05826 0.05986 0.06752 0.06893 0.07357 Eigenvalues --- 0.07449 0.08585 0.08617 0.09848 0.12770 Eigenvalues --- 0.15089 0.15611 0.15802 0.15869 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16086 0.16192 0.16929 0.18439 Eigenvalues --- 0.19033 0.19390 0.20853 0.22023 0.22160 Eigenvalues --- 0.22425 0.22971 0.23284 0.23421 0.23997 Eigenvalues --- 0.24464 0.24653 0.24860 0.24943 0.25020 Eigenvalues --- 0.25177 0.25340 0.25831 0.26129 0.27326 Eigenvalues --- 0.27814 0.29584 0.29840 0.30650 0.31468 Eigenvalues --- 0.32939 0.33697 0.34450 0.34507 0.34534 Eigenvalues --- 0.34629 0.34695 0.34803 0.35338 0.35419 Eigenvalues --- 0.35427 0.35467 0.35495 0.35496 0.35672 Eigenvalues --- 0.35811 0.35971 0.36090 0.36646 0.36964 Eigenvalues --- 0.40233 0.40442 0.41161 0.42110 0.42461 Eigenvalues --- 0.43022 0.44654 0.45520 0.45981 0.46746 Eigenvalues --- 0.46887 0.46974 0.47597 0.47806 0.48090 Eigenvalues --- 0.48385 0.49227 0.49455 0.51114 0.51680 Eigenvalues --- 0.52617 0.53967 0.54383 0.56535 0.59621 Eigenvalues --- 0.63372 0.67998 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.67146402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79331886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.325855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976585 6.695377 2 9 0 -1.994762 10.815134 2.800213 3 9 0 2.386997 9.360161 -0.036056 4 8 0 1.081036 8.426389 4.479606 5 7 0 1.111820 11.204070 5.090526 6 7 0 2.122456 10.931579 5.940778 7 7 0 2.691246 12.623078 4.552834 8 7 0 -0.489715 7.380865 6.490449 9 7 0 3.765526 4.212413 11.970412 10 6 0 3.042674 11.807291 5.578975 11 6 0 1.467950 12.209521 4.271997 12 6 0 -0.110355 10.433921 5.116192 13 6 0 -0.055257 9.193678 4.184243 14 6 0 -1.352897 8.342835 4.379030 15 6 0 -1.366125 7.118932 3.456142 16 6 0 -1.476023 7.894183 5.808467 17 6 0 -2.183967 7.277335 8.050504 18 6 0 -0.864691 7.031790 7.769180 19 6 0 2.980428 4.692476 11.260122 20 6 0 0.122880 6.437197 8.679381 21 6 0 -0.115370 6.360338 10.059256 22 6 0 0.815479 5.786704 10.908698 23 6 0 2.015181 5.282168 10.387292 24 6 0 2.268688 5.360169 9.011598 25 6 0 1.328055 5.933166 8.170877 26 6 0 0.068978 9.646648 2.734864 27 6 0 1.185378 9.289440 1.978298 28 6 0 1.299922 9.719929 0.665796 29 6 0 0.336117 10.505742 0.054419 30 6 0 -0.782372 10.869081 0.796883 31 6 0 -0.895017 10.438607 2.108459 32 1 0 4.000059 11.862238 6.079876 33 1 0 0.813313 12.606024 3.508355 34 1 0 0.898010 7.979850 5.329449 35 1 0 -2.211514 8.977293 4.142463 36 1 0 -2.733963 7.069972 8.957295 37 1 0 -1.029251 6.767038 10.479609 38 1 0 0.623769 5.734213 11.974948 39 1 0 3.197070 4.969522 8.608858 40 1 0 1.518903 5.987257 7.104944 41 1 0 1.958304 8.675428 2.423412 42 1 0 0.459686 10.823461 -0.974736 43 1 0 -1.569163 11.481964 0.371113 44 1 0 -0.941532 11.084414 4.839197 45 1 0 -0.251353 10.109616 6.148704 46 1 0 -0.485229 6.498880 3.638131 47 1 0 -2.260580 6.517136 3.635731 48 1 0 -1.365656 7.427278 2.407802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879131 5.595348 2.844236 0.000000 6 N 5.931143 5.179594 6.185619 3.081486 1.348542 7 N 7.626779 5.319682 5.638892 4.495591 2.190270 8 N 2.553703 5.260913 7.401915 2.757511 4.375110 9 N 9.342811 12.683430 13.136016 9.004236 10.161607 10 C 7.211568 5.837950 6.160108 4.060435 2.081023 11 C 6.590680 4.012586 5.246220 3.808529 1.344526 12 C 4.083923 3.009995 5.825409 2.419677 1.444818 13 C 4.031223 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874925 2.437443 3.842879 15 C 3.712545 3.806223 5.595041 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262361 17 C 1.713050 6.333828 9.519682 4.973117 5.919707 18 C 2.540641 6.346762 8.770205 4.068422 5.337575 19 C 8.183174 11.567606 12.236955 7.970269 9.162776 20 C 3.979680 7.629899 9.467248 4.744793 6.048219 21 C 4.695256 8.721871 10.824792 6.068975 7.046702 22 C 6.069253 9.946361 11.620108 6.954976 7.955300 23 C 6.759235 10.210637 11.198859 6.757182 7.996293 24 C 6.292590 9.301342 9.893128 5.599213 7.131923 25 C 4.977813 7.982403 8.956529 4.461240 6.108825 26 C 5.260867 2.372478 3.623988 2.357417 3.010352 27 C 6.418399 3.621681 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922457 2.342249 3.607704 4.795986 4.704843 31 C 5.602152 1.352678 4.066154 3.684582 3.675058 32 H 7.998882 6.913068 6.801984 4.783996 3.123128 33 H 6.772047 3.405002 5.057169 4.299343 2.134911 34 H 4.096913 4.775353 5.736810 0.977307 3.240122 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447726 7.244468 10.599508 6.036869 6.843443 37 H 4.419115 8.734553 11.356683 6.573188 7.301620 38 H 6.765923 10.809635 12.669675 7.977284 8.806406 39 H 7.118194 9.739952 9.729773 5.786040 7.456308 40 H 4.921992 7.361043 7.945058 3.610193 5.607025 41 H 6.555303 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112082 43 H 7.364166 2.554668 4.507664 5.765397 5.434864 44 H 4.146852 2.310684 6.149817 3.359343 2.072134 45 H 3.494252 3.840524 6.765637 2.719266 2.043480 46 H 4.204416 4.648746 5.471404 2.622319 5.176758 47 H 3.462213 4.386517 6.569991 3.940022 5.954566 48 H 4.608830 3.468043 4.877590 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430681 0.000000 9 N 9.176239 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952645 0.000000 11 C 2.201441 1.321496 5.663029 11.335704 2.085602 12 C 2.431676 3.599826 3.369517 10.035434 3.470145 13 C 3.293653 4.409073 2.965406 10.001791 4.286423 14 C 4.606379 5.891161 2.475592 10.044288 5.723929 15 C 5.734099 6.925360 3.169183 10.357340 6.776772 16 C 4.710874 6.426912 1.304377 8.888129 5.981948 17 C 6.029073 8.036067 2.305425 7.756023 7.344844 18 C 5.241608 7.365601 1.377539 6.858436 6.547512 19 C 8.243661 10.390658 6.482215 1.162477 9.104938 20 C 5.630073 7.867021 2.461140 5.389751 6.853877 21 C 6.547212 8.798846 3.730683 4.829850 7.727578 22 C 7.270362 9.521109 4.875019 3.508333 8.343489 23 C 7.190190 9.401432 5.085707 2.591207 8.170243 24 C 6.363327 8.532818 4.248317 3.508910 7.344885 25 C 5.530691 7.726801 2.867745 4.831017 6.645541 26 C 4.018171 4.363535 4.421575 11.335375 4.647602 27 C 4.390443 4.473144 5.177654 11.501118 4.770115 28 C 5.474495 5.047090 6.526914 12.814300 5.615478 29 C 6.166163 5.501407 7.202037 13.905313 6.288100 30 C 5.907756 5.408299 6.683561 13.778329 6.195129 31 C 4.902533 4.858823 5.358721 12.559629 5.424315 32 H 2.100207 2.150286 6.356834 9.657807 1.081900 33 H 3.230216 2.148920 6.155733 12.279033 3.145710 34 H 3.253567 5.037698 1.905907 8.155895 4.394446 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898999 8.925758 3.349423 7.712838 8.199072 37 H 6.919368 9.124800 4.072012 5.633692 8.124096 38 H 8.103695 10.335313 5.833613 3.490922 9.145591 39 H 6.619636 8.676642 4.888213 3.492334 7.480583 40 H 5.115260 7.205677 2.520773 5.645366 6.206710 41 H 4.181989 4.544842 4.920313 10.692510 4.576243 42 H 7.113425 6.226757 8.275373 14.906756 7.112726 43 H 6.704635 6.077829 7.445166 14.691801 6.963957 44 H 3.259580 3.955574 4.080080 10.965174 4.116275 45 H 2.520680 4.186070 2.760378 9.208941 3.749307 46 H 5.634805 6.959344 2.985571 9.629318 6.662747 47 H 6.634120 7.914808 3.468631 10.540048 7.738633 48 H 6.076921 6.932240 4.175815 11.318476 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787473 2.541645 1.563888 0.000000 15 C 5.883171 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965562 2.519001 1.503242 2.479219 17 C 7.206947 4.782687 4.811627 3.912249 4.669274 18 C 6.669363 4.379710 4.263886 3.667465 4.342963 19 C 10.374364 8.959073 8.918759 8.913598 9.256474 20 C 7.386066 5.359526 5.276001 4.929746 5.473950 21 C 8.379273 6.405309 6.522823 6.142209 6.763207 22 C 9.258731 7.483777 7.588409 7.339770 7.878758 23 C 9.256593 7.670916 7.620002 7.537296 7.927658 24 C 8.367714 6.824734 6.587858 6.593395 6.867912 25 C 7.390093 5.626448 5.332705 5.231836 5.558181 26 C 3.299730 2.514494 1.523586 2.534747 2.994848 27 C 3.723947 3.582616 2.532694 3.619726 3.661324 28 C 4.385315 4.722784 3.806957 4.766754 4.653926 29 C 4.687416 5.081933 4.350877 5.121835 5.093116 30 C 4.351683 4.392881 3.848360 4.420316 4.634225 31 C 3.660690 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211547 6.628213 7.627507 33 H 1.081163 2.855929 3.585434 4.860588 5.904308 34 H 4.396949 2.661718 1.921873 2.470148 3.062150 35 H 4.899238 2.735833 2.167490 1.093492 2.153886 36 H 8.125458 5.740518 5.870913 4.948539 5.668868 37 H 8.625027 6.561756 6.816809 6.309116 7.040341 38 H 10.098401 8.346779 8.551260 8.271038 8.857041 39 H 8.614860 7.279934 6.928084 7.069150 7.210631 40 H 6.837014 5.136383 4.614067 4.607232 4.787258 41 H 4.018399 3.823965 2.724617 3.859937 3.813272 42 H 5.519598 6.129934 5.434742 6.172663 6.057210 43 H 4.997028 5.073686 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810201 4.221158 45 H 3.299642 1.091392 2.176352 2.732519 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862968 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719456 3.025733 2.501355 3.715886 1.402400 22 C 5.975350 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798545 24 C 5.541132 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749223 10.281069 6.755795 27 C 4.868264 7.229989 6.544775 10.512209 7.359940 28 C 6.122605 8.522774 7.897450 11.846482 8.739526 29 C 6.573672 8.983920 8.545632 12.897838 9.538789 30 C 5.869169 8.214629 7.958926 12.719610 9.088171 31 C 4.527883 6.852951 6.606897 11.479984 7.760439 32 H 6.768057 7.946502 7.060649 8.903936 7.156886 33 H 5.721277 7.616412 7.214042 11.287626 8.079024 34 H 2.423392 4.170881 3.155665 7.093389 3.768640 35 H 2.118878 4.261855 4.330357 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603768 2.939250 37 H 4.825933 2.737576 2.728296 4.581542 2.162642 38 H 6.862950 5.066148 4.646256 2.673955 3.406733 39 H 6.183336 5.881609 4.632053 2.674488 3.407300 40 H 3.779789 4.033563 2.685848 4.591080 2.151785 41 H 4.885033 7.125816 6.264829 9.746594 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609181 43 H 6.515034 8.776671 8.662086 13.614934 9.866104 44 H 3.376794 5.133225 5.001447 9.872534 6.121815 45 H 2.554158 3.920926 3.532017 8.118892 4.475605 46 H 2.763857 4.791737 4.182529 8.565549 5.078170 47 H 2.689344 4.480401 4.393037 9.430211 5.579039 48 H 3.434342 5.703701 5.399236 10.233824 6.521404 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029978 9.070171 9.021975 7.912649 6.702646 27 C 8.693301 9.599898 9.351897 8.128964 7.045067 28 C 10.076061 10.982805 10.710406 9.465645 8.406344 29 C 10.839049 11.845442 11.699284 10.509178 9.368526 30 C 10.323043 11.429457 11.446215 10.350779 9.121017 31 C 8.969689 10.100011 10.178270 9.135256 7.873625 32 H 7.939970 8.388753 8.111158 7.339587 6.831236 33 H 9.098645 10.063210 10.119442 9.214457 8.156660 34 H 5.101062 5.995392 5.840148 4.722257 3.528111 35 H 6.800788 8.069974 8.397427 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287050 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036087 8.656837 7.381835 6.399264 42 H 11.916339 12.911681 12.736607 11.525924 10.407271 43 H 11.054623 12.213239 12.312953 11.263368 10.000968 44 H 7.088615 8.245706 8.555090 7.776981 6.541137 45 H 5.419225 6.517917 6.812272 6.091307 4.901678 46 H 6.433261 7.420255 7.299563 6.144500 4.914654 47 H 6.774082 7.930430 8.086461 7.124099 5.812648 48 H 7.826003 8.928273 8.927699 7.816106 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418138 7.181274 7.195000 33 H 3.148051 3.671408 4.080009 4.070451 3.593781 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294819 8.306243 9.593929 10.024525 9.210552 37 H 8.335427 9.139989 10.509784 11.159154 10.518693 38 H 10.049581 10.624879 12.009997 12.843256 12.381164 39 H 8.134143 8.165350 9.447634 10.583630 10.567295 40 H 5.881414 6.107222 7.446035 8.457281 8.301790 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321367 3.651465 4.732515 5.438064 5.221076 47 H 4.004029 4.723069 5.635209 5.956308 5.402183 48 H 2.662846 3.187458 3.923791 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094478 4.161885 0.000000 34 H 4.431164 5.025812 4.972428 0.000000 35 H 2.829448 7.117592 4.766482 3.474617 0.000000 36 H 7.850859 8.751709 8.539437 5.213480 5.205136 37 H 9.141915 8.403134 9.278318 5.631110 6.814866 38 H 11.035653 9.148983 10.906002 7.020024 8.938915 39 H 9.429277 7.385802 9.487549 5.010218 8.078595 40 H 7.113817 6.459280 7.565803 2.740131 5.624289 41 H 3.368892 5.262533 4.235291 3.170663 4.520358 42 H 3.389605 7.961209 4.837425 6.929718 6.060475 43 H 2.135752 7.984411 4.096583 6.552621 4.572644 44 H 2.806450 5.153991 2.676923 3.641783 2.557000 45 H 4.104403 4.599014 3.786424 2.555019 3.024796 46 H 4.246089 7.405777 6.245018 2.639541 3.062179 47 H 4.424394 8.587174 6.821994 3.871033 2.512281 48 H 3.062549 7.870444 5.725253 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707955 2.456672 0.000000 39 H 6.301623 4.959089 4.305484 0.000000 40 H 4.763439 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801691 10.082835 7.316286 5.416280 42 H 11.087530 12.242284 13.914800 11.558856 9.475866 43 H 9.723423 11.167083 13.133719 11.532100 9.223472 44 H 6.023894 7.103639 9.055040 8.290374 6.096587 45 H 4.826072 5.525821 7.338603 6.660672 4.587161 46 H 5.803143 6.868311 8.444946 6.372315 4.036967 47 H 5.371105 6.958253 8.858610 7.544074 5.157587 48 H 6.700432 8.105748 9.917386 8.081592 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529430 0.000000 45 H 4.562597 7.194341 6.082806 1.772396 0.000000 46 H 3.490524 6.393231 6.056355 4.762131 4.403986 47 H 4.891516 6.870276 5.982082 4.903901 4.822649 48 H 3.550610 5.129083 4.542025 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602174384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000044 0.000002 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000094 0.000000599 0.000000190 2 9 0.000000375 0.000001029 0.000000612 3 9 -0.000000317 0.000000488 -0.000000046 4 8 -0.000000041 -0.000000008 -0.000000173 5 7 0.000000613 0.000000205 0.000000136 6 7 0.000000810 -0.000000688 0.000000614 7 7 0.000000569 -0.000000521 0.000000374 8 7 -0.000000078 -0.000000068 -0.000000018 9 7 -0.000000367 -0.000002095 -0.000001049 10 6 0.000000862 -0.000000683 0.000000323 11 6 0.000000973 0.000000051 0.000000475 12 6 0.000000365 0.000000034 0.000000352 13 6 -0.000000005 0.000000373 0.000000160 14 6 -0.000000169 0.000000499 0.000000135 15 6 -0.000000556 0.000000837 -0.000000078 16 6 -0.000000425 0.000000550 -0.000000089 17 6 0.000000052 0.000000207 -0.000000074 18 6 -0.000000101 -0.000000229 0.000000096 19 6 -0.000000618 -0.000001563 -0.000001133 20 6 -0.000000262 -0.000000468 -0.000000575 21 6 -0.000000057 -0.000000738 -0.000000349 22 6 -0.000000003 -0.000001213 -0.000000554 23 6 -0.000000304 -0.000001328 -0.000000837 24 6 -0.000000462 -0.000001114 -0.000000572 25 6 -0.000000354 -0.000000755 -0.000000441 26 6 0.000000078 0.000000536 0.000000236 27 6 -0.000000088 0.000000409 0.000000014 28 6 -0.000000196 0.000000634 0.000000156 29 6 0.000000019 0.000000958 0.000000347 30 6 0.000000128 0.000001126 0.000000542 31 6 -0.000000009 0.000000996 0.000000503 32 1 0.000000902 -0.000001031 0.000000286 33 1 0.000000920 0.000000172 0.000000817 34 1 -0.000000176 -0.000000154 -0.000000061 35 1 0.000000006 0.000000884 0.000000333 36 1 -0.000000069 0.000000116 0.000000059 37 1 -0.000000017 -0.000000588 -0.000000157 38 1 -0.000000097 -0.000001270 -0.000000569 39 1 -0.000000627 -0.000001245 -0.000000917 40 1 -0.000000444 -0.000000581 -0.000000612 41 1 -0.000000267 0.000000159 -0.000000125 42 1 -0.000000054 0.000001143 0.000000405 43 1 0.000000245 0.000001398 0.000000717 44 1 0.000000588 0.000000443 0.000000597 45 1 0.000000456 0.000000005 0.000000398 46 1 -0.000000662 0.000000528 -0.000000289 47 1 -0.000000662 0.000000982 -0.000000120 48 1 -0.000000565 0.000000976 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 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 0.000000326 RMS 0.000000058 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= 3.00D-11 DEPred=-1.33D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00175 0.00299 0.00324 0.00412 0.00671 Eigenvalues --- 0.00812 0.00957 0.01125 0.01407 0.01637 Eigenvalues --- 0.01807 0.01926 0.02051 0.02067 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02255 0.02262 0.02275 0.02297 0.02424 Eigenvalues --- 0.02499 0.02529 0.03234 0.04668 0.04695 Eigenvalues --- 0.04914 0.05136 0.05485 0.05554 0.05596 Eigenvalues --- 0.05793 0.05975 0.06752 0.06897 0.07354 Eigenvalues --- 0.07451 0.08563 0.08613 0.09837 0.12774 Eigenvalues --- 0.15127 0.15609 0.15790 0.15861 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16085 0.16191 0.16933 0.18389 Eigenvalues --- 0.19023 0.19393 0.20891 0.22017 0.22097 Eigenvalues --- 0.22397 0.22969 0.23296 0.23422 0.24005 Eigenvalues --- 0.24440 0.24657 0.24860 0.24947 0.25020 Eigenvalues --- 0.25174 0.25335 0.25833 0.26122 0.27340 Eigenvalues --- 0.27829 0.29586 0.29839 0.30652 0.31477 Eigenvalues --- 0.32991 0.33703 0.34436 0.34507 0.34524 Eigenvalues --- 0.34613 0.34701 0.34799 0.35338 0.35419 Eigenvalues --- 0.35427 0.35474 0.35496 0.35497 0.35674 Eigenvalues --- 0.35823 0.35971 0.36099 0.36628 0.36977 Eigenvalues --- 0.40294 0.40414 0.41120 0.42091 0.42456 Eigenvalues --- 0.43026 0.44645 0.45513 0.46063 0.46765 Eigenvalues --- 0.46895 0.46973 0.47597 0.47816 0.48090 Eigenvalues --- 0.48387 0.49257 0.49440 0.51091 0.51682 Eigenvalues --- 0.52626 0.53961 0.54396 0.56542 0.59612 Eigenvalues --- 0.63304 0.67807 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.28059444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74801433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.741946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976612 6.695391 2 9 0 -1.994763 10.815132 2.800209 3 9 0 2.386993 9.360143 -0.036058 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111824 11.204081 5.090516 6 7 0 2.122455 10.931602 5.940777 7 7 0 2.691255 12.623078 4.552808 8 7 0 -0.489714 7.380874 6.490457 9 7 0 3.765519 4.212383 11.970404 10 6 0 3.042677 11.807306 5.578964 11 6 0 1.467960 12.209518 4.271972 12 6 0 -0.110352 10.433933 5.116187 13 6 0 -0.055256 9.193685 4.184245 14 6 0 -1.352895 8.342843 4.379039 15 6 0 -1.366126 7.118936 3.456156 16 6 0 -1.476020 7.894199 5.808478 17 6 0 -2.183963 7.277356 8.050517 18 6 0 -0.864689 7.031800 7.769189 19 6 0 2.980422 4.692453 11.260117 20 6 0 0.122879 6.437198 8.679387 21 6 0 -0.115394 6.360282 10.059255 22 6 0 0.815454 5.786640 10.908693 23 6 0 2.015178 5.282152 10.387290 24 6 0 2.268708 5.360208 9.011604 25 6 0 1.328075 5.933213 8.170887 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185376 9.289434 1.978297 28 6 0 1.299918 9.719916 0.665793 29 6 0 0.336112 10.505725 0.054413 30 6 0 -0.782376 10.869068 0.796877 31 6 0 -0.895019 10.438602 2.108455 32 1 0 4.000059 11.862260 6.079870 33 1 0 0.813327 12.606010 3.508321 34 1 0 0.898010 7.979859 5.329455 35 1 0 -2.211512 8.977301 4.142469 36 1 0 -2.733960 7.070001 8.957309 37 1 0 -1.029293 6.766941 10.479607 38 1 0 0.623724 5.734105 11.974937 39 1 0 3.197106 4.969598 8.608867 40 1 0 1.518942 5.987345 7.104960 41 1 0 1.958303 8.675425 2.423414 42 1 0 0.459679 10.823438 -0.974744 43 1 0 -1.569167 11.481949 0.371104 44 1 0 -0.941530 11.084425 4.839190 45 1 0 -0.251349 10.109634 6.148702 46 1 0 -0.485229 6.498885 3.638146 47 1 0 -2.260580 6.517141 3.635750 48 1 0 -1.365658 7.427277 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441367 3.879132 5.595348 2.844235 0.000000 6 N 5.931136 5.179596 6.185630 3.081493 1.348542 7 N 7.626775 5.319683 5.638884 4.495584 2.190270 8 N 2.553703 5.260916 7.401915 2.757514 4.375120 9 N 9.342813 12.683439 13.136016 9.004240 10.161634 10 C 7.211562 5.837952 6.160114 4.060436 2.081023 11 C 6.590678 4.012586 5.246207 3.808520 1.344526 12 C 4.083919 3.009996 5.825409 2.419676 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806221 5.595040 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262362 17 C 1.713050 6.333829 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770206 4.068425 5.337586 19 C 8.183175 11.567615 12.236955 7.970274 9.162802 20 C 3.979681 7.629905 9.467249 4.744797 6.048238 21 C 4.695256 8.721896 10.824808 6.068996 7.046760 22 C 6.069253 9.946385 11.620122 6.954995 7.955356 23 C 6.759237 10.210646 11.198859 6.757186 7.996318 24 C 6.292593 9.301334 9.893112 5.599200 7.131912 25 C 4.977816 7.982392 8.956512 4.461224 6.108805 26 C 5.260865 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621682 2.346596 2.648073 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670792 29 C 7.835365 3.614983 2.350884 4.945796 5.143127 30 C 6.922455 2.342249 3.607705 4.795986 4.704844 31 C 5.602149 1.352677 4.066154 3.684582 3.675059 32 H 7.998876 6.913071 6.801996 4.784000 3.123128 33 H 6.772046 3.405002 5.057143 4.299329 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240125 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447725 7.244467 10.599507 6.036870 6.843446 37 H 4.419114 8.734595 11.356713 6.573222 7.301706 38 H 6.765921 10.809669 12.669699 7.977310 8.806483 39 H 7.118197 9.739932 9.729743 5.786014 7.456271 40 H 4.921997 7.361014 7.945025 3.610151 5.606966 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112082 43 H 7.364164 2.554668 4.507664 5.765397 5.434866 44 H 4.146847 2.310685 6.149818 3.359343 2.072134 45 H 3.494248 3.840524 6.765637 2.719265 2.043480 46 H 4.204419 4.648744 5.471402 2.622320 5.176758 47 H 3.462216 4.386515 6.569990 3.940022 5.954566 48 H 4.608832 3.468041 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430688 0.000000 9 N 9.176272 11.265636 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952681 0.000000 11 C 2.201441 1.321495 5.663036 11.335732 2.085602 12 C 2.431676 3.599826 3.369526 10.035455 3.470145 13 C 3.293658 4.409069 2.965410 10.001798 4.286425 14 C 4.606382 5.891159 2.475592 10.044287 5.723930 15 C 5.734104 6.925356 3.169178 10.357328 6.776774 16 C 4.710875 6.426911 1.304377 8.888129 5.981949 17 C 6.029075 8.036072 2.305424 7.756024 7.344847 18 C 5.241620 7.365611 1.377539 6.858436 6.547523 19 C 8.243693 10.390689 6.482214 1.162477 9.104972 20 C 5.630094 7.867040 2.461139 5.389752 6.853897 21 C 6.547274 8.798911 3.730689 4.829850 7.727645 22 C 7.270425 9.521175 4.875023 3.508333 8.343558 23 C 7.190220 9.401460 5.085707 2.591207 8.170274 24 C 6.363317 8.532800 4.248313 3.508909 7.344870 25 C 5.530671 7.726774 2.867738 4.831016 6.645517 26 C 4.018178 4.363530 4.421578 11.335381 4.647606 27 C 4.390452 4.473137 5.177655 11.501121 4.770120 28 C 5.474505 5.047084 6.526915 12.814303 5.615484 29 C 6.166171 5.501403 7.202038 13.905317 6.288105 30 C 5.907763 5.408297 6.683563 13.778335 6.195133 31 C 4.902539 4.858822 5.358724 12.559636 5.424318 32 H 2.100207 2.150286 6.356844 9.657848 1.081900 33 H 3.230217 2.148920 6.155737 12.279058 3.145710 34 H 3.253577 5.037696 1.905909 8.155900 4.394451 35 H 5.082959 6.123495 3.320575 10.941020 6.138318 36 H 6.898999 8.925762 3.349423 7.712843 8.199073 37 H 6.919458 9.124898 4.072024 5.633690 8.124194 38 H 8.103780 10.335406 5.833619 3.490922 9.145686 39 H 6.619597 8.676592 4.888205 3.492335 7.480535 40 H 5.115195 7.205605 2.520761 5.645366 6.206640 41 H 4.181999 4.544832 4.920314 10.692511 4.576248 42 H 7.113434 6.226754 8.275374 14.906760 7.112732 43 H 6.704641 6.077830 7.445168 14.691808 6.963962 44 H 3.259578 3.955577 4.080088 10.965195 4.116275 45 H 2.520676 4.186071 2.760389 9.208964 3.749306 46 H 5.634812 6.959338 2.985566 9.629303 6.662749 47 H 6.634124 7.914804 3.468624 10.540031 7.738634 48 H 6.076927 6.932235 4.175811 11.318465 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206952 4.782690 4.811628 3.912248 4.669272 18 C 6.669374 4.379721 4.263890 3.667465 4.342958 19 C 10.374391 8.959093 8.918767 8.913598 9.256463 20 C 7.386084 5.359541 5.276008 4.929746 5.473942 21 C 8.379333 6.405355 6.522847 6.142216 6.763195 22 C 9.258790 7.483821 7.588432 7.339775 7.878744 23 C 9.256617 7.670935 7.620010 7.537296 7.927648 24 C 8.367698 6.824726 6.587849 6.593390 6.867907 25 C 7.390069 5.626433 5.332692 5.231829 5.558179 26 C 3.299721 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582617 2.532694 3.619726 3.661323 28 C 4.385304 4.722785 3.806957 4.766754 4.653924 29 C 4.687408 5.081933 4.350877 5.121834 5.093114 30 C 4.351678 4.392881 3.848360 4.420315 4.634223 31 C 3.660686 3.108404 2.562016 3.123684 3.613644 32 H 3.130593 4.456936 5.211551 6.628215 7.627511 33 H 1.081162 2.855930 3.585424 4.860582 5.904296 34 H 4.396945 2.661720 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740520 5.870914 4.948538 5.668866 37 H 8.625118 6.561826 6.816849 6.309130 7.040328 38 H 10.098484 8.346837 8.551292 8.271046 8.857024 39 H 8.614815 7.279906 6.928062 7.069140 7.210629 40 H 6.836948 5.136337 4.614032 4.607219 4.787262 41 H 4.018385 3.823965 2.724617 3.859937 3.813271 42 H 5.519590 6.129934 5.434742 6.172662 6.057208 43 H 4.997026 5.073686 4.697672 5.095517 5.347397 44 H 2.719046 1.091203 2.188455 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068609 4.220159 2.782993 2.168398 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749226 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122604 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983920 8.545633 12.897841 9.538792 30 C 5.869168 8.214629 7.958929 12.719616 9.088175 31 C 4.527882 6.852952 6.606901 11.479991 7.760444 32 H 6.768058 7.946504 7.060660 8.903974 7.156907 33 H 5.721276 7.616419 7.214053 11.287649 8.079040 34 H 2.423391 4.170881 3.155667 7.093394 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881616 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264831 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776671 8.662089 13.614941 9.866109 44 H 3.376795 5.133228 5.001457 9.872554 6.121830 45 H 2.554159 3.920930 3.532029 8.118914 4.475623 46 H 2.763857 4.791735 4.182524 8.565534 5.078160 47 H 2.689343 4.480397 4.393029 9.430194 5.579027 48 H 3.434342 5.703699 5.399232 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070191 9.021981 7.912638 6.702632 27 C 8.693320 9.599915 9.351900 8.128950 7.045052 28 C 10.076080 10.982822 10.710409 9.465631 8.406328 29 C 10.839069 11.845460 11.699287 10.509165 9.368512 30 C 10.323065 11.429478 11.446221 10.350768 9.121003 31 C 8.969712 10.100033 10.178277 9.135246 7.873612 32 H 7.940039 8.388826 8.111192 7.339572 6.831211 33 H 9.098702 10.063266 10.119464 9.214440 8.156636 34 H 5.101082 5.995409 5.840153 4.722246 3.528096 35 H 6.800798 8.069983 8.397429 7.540836 6.166304 36 H 2.928288 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036102 8.656839 7.381820 6.399247 42 H 11.916359 12.911699 12.736610 11.525910 10.407256 43 H 11.054646 12.213261 12.312960 11.263358 10.000955 44 H 7.088661 8.245750 8.555110 7.776974 6.541124 45 H 5.419276 6.517965 6.812294 6.091300 4.901664 46 H 6.433244 7.420237 7.299549 6.144494 4.914652 47 H 6.774057 7.930405 8.086445 7.124097 5.812649 48 H 7.825994 8.928262 8.927689 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600426 6.418149 7.181283 7.195007 33 H 3.148034 3.671385 4.079985 4.070431 3.593767 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024524 9.210551 37 H 8.335464 9.140022 10.509816 11.159189 10.518730 38 H 10.049611 10.624905 12.010024 12.843285 12.381195 39 H 8.134119 8.165322 9.447606 10.583604 10.567271 40 H 5.881380 6.107186 7.446001 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321366 3.651463 4.732513 5.438061 5.221073 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025819 4.972420 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850858 8.751709 8.539444 5.213480 5.205135 37 H 9.141954 8.403235 9.278406 5.631140 6.814885 38 H 11.035685 9.149084 10.906081 7.020048 8.938928 39 H 9.429254 7.385752 9.487505 5.010195 8.078585 40 H 7.113786 6.459208 7.565740 2.740089 5.624275 41 H 3.368893 5.262542 4.235268 3.170663 4.520358 42 H 3.389605 7.961219 4.837406 6.929718 6.060475 43 H 2.135752 7.984417 4.096574 6.552620 4.572643 44 H 2.806451 5.153990 2.676930 3.641785 2.557000 45 H 4.104403 4.599011 3.786428 2.555021 3.024796 46 H 4.246086 7.405782 6.245004 2.639538 3.062179 47 H 4.424392 8.587178 6.821984 3.871030 2.512282 48 H 3.062547 7.870450 5.725239 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801721 10.082859 7.316257 5.416242 42 H 11.087528 12.242319 13.914828 11.558829 9.475834 43 H 9.723422 11.167122 13.133751 11.532077 9.223443 44 H 6.023895 7.103709 9.055100 8.290348 6.096545 45 H 4.826075 5.525897 7.338666 6.660647 4.587115 46 H 5.803142 6.868293 8.444924 6.372313 4.036976 47 H 5.371101 6.958222 8.858577 7.544078 5.157605 48 H 6.700430 8.105740 9.917373 8.081587 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986095 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490523 6.393228 6.056353 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903901 4.822649 48 H 3.550610 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598784029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000054 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2675 1716. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2444 95. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000114 0.000000574 0.000000276 2 9 0.000000300 0.000001071 0.000000636 3 9 -0.000000313 0.000000494 -0.000000060 4 8 -0.000000125 0.000000006 -0.000000177 5 7 0.000000666 -0.000000381 0.000000621 6 7 0.000000491 -0.000000338 0.000000035 7 7 0.000001220 -0.000000247 0.000000497 8 7 -0.000000250 0.000000050 -0.000000163 9 7 -0.000000417 -0.000002048 -0.000001086 10 6 0.000000744 -0.000000867 0.000000388 11 6 0.000000637 -0.000000212 0.000000756 12 6 0.000000605 0.000000211 0.000000355 13 6 0.000000103 0.000000454 0.000000151 14 6 -0.000000123 0.000000621 0.000000100 15 6 -0.000000535 0.000000761 -0.000000074 16 6 0.000000036 0.000000255 0.000000167 17 6 -0.000000108 0.000000154 0.000000015 18 6 -0.000000185 -0.000000067 -0.000000295 19 6 -0.000000576 -0.000001617 -0.000001126 20 6 -0.000000210 -0.000000536 -0.000000248 21 6 -0.000000087 -0.000000738 -0.000000335 22 6 -0.000000003 -0.000001134 -0.000000624 23 6 -0.000000305 -0.000001342 -0.000000579 24 6 -0.000000487 -0.000001164 -0.000000677 25 6 -0.000000346 -0.000000771 -0.000000611 26 6 -0.000000005 0.000000546 0.000000238 27 6 -0.000000150 0.000000412 0.000000076 28 6 -0.000000187 0.000000636 0.000000130 29 6 -0.000000037 0.000001004 0.000000359 30 6 0.000000155 0.000001112 0.000000538 31 6 0.000000175 0.000000919 0.000000430 32 1 0.000000909 -0.000000999 0.000000227 33 1 0.000000762 0.000000316 0.000000602 34 1 -0.000000161 -0.000000154 -0.000000065 35 1 -0.000000034 0.000000892 0.000000325 36 1 0.000000012 0.000000136 0.000000020 37 1 0.000000076 -0.000000534 -0.000000212 38 1 -0.000000055 -0.000001218 -0.000000561 39 1 -0.000000602 -0.000001305 -0.000000932 40 1 -0.000000511 -0.000000614 -0.000000580 41 1 -0.000000253 0.000000145 -0.000000125 42 1 -0.000000042 0.000001136 0.000000414 43 1 0.000000249 0.000001399 0.000000725 44 1 0.000000566 0.000000435 0.000000565 45 1 0.000000463 0.000000042 0.000000321 46 1 -0.000000687 0.000000551 -0.000000289 47 1 -0.000000695 0.000000962 -0.000000117 48 1 -0.000000567 0.000000992 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 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 0.000000266 RMS 0.000000059 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= -7.28D-12 DEPred=-1.74D-11 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00181 0.00290 0.00324 0.00407 0.00655 Eigenvalues --- 0.00817 0.00961 0.01138 0.01406 0.01638 Eigenvalues --- 0.01807 0.01927 0.02054 0.02071 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02242 Eigenvalues --- 0.02257 0.02262 0.02275 0.02297 0.02425 Eigenvalues --- 0.02499 0.02534 0.03237 0.04662 0.04694 Eigenvalues --- 0.04948 0.05142 0.05477 0.05552 0.05596 Eigenvalues --- 0.05829 0.06000 0.06750 0.06893 0.07357 Eigenvalues --- 0.07438 0.08581 0.08616 0.09852 0.12769 Eigenvalues --- 0.15082 0.15606 0.15804 0.15871 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16084 0.16184 0.16917 0.18463 Eigenvalues --- 0.19022 0.19382 0.20871 0.22025 0.22188 Eigenvalues --- 0.22484 0.22966 0.23282 0.23419 0.23997 Eigenvalues --- 0.24464 0.24657 0.24857 0.24941 0.25014 Eigenvalues --- 0.25173 0.25338 0.25826 0.26131 0.27328 Eigenvalues --- 0.27818 0.29583 0.29831 0.30641 0.31464 Eigenvalues --- 0.32965 0.33697 0.34435 0.34506 0.34520 Eigenvalues --- 0.34613 0.34704 0.34797 0.35339 0.35419 Eigenvalues --- 0.35426 0.35470 0.35496 0.35496 0.35673 Eigenvalues --- 0.35819 0.35971 0.36099 0.36618 0.36976 Eigenvalues --- 0.40261 0.40376 0.41075 0.42073 0.42465 Eigenvalues --- 0.43017 0.44665 0.45514 0.46079 0.46765 Eigenvalues --- 0.46891 0.46973 0.47598 0.47805 0.48088 Eigenvalues --- 0.48385 0.49243 0.49474 0.51038 0.51650 Eigenvalues --- 0.52606 0.53962 0.54371 0.56530 0.59611 Eigenvalues --- 0.63336 0.67791 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.56688109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80971765D-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 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56080 D15 2.57680 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60479 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 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D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.973358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976589 6.695378 2 9 0 -1.994763 10.815129 2.800211 3 9 0 2.387003 9.360166 -0.036052 4 8 0 1.081038 8.426390 4.479607 5 7 0 1.111815 11.204072 5.090526 6 7 0 2.122453 10.931583 5.940776 7 7 0 2.691234 12.623090 4.552838 8 7 0 -0.489714 7.380861 6.490447 9 7 0 3.765522 4.212404 11.970409 10 6 0 3.042667 11.807300 5.578976 11 6 0 1.467940 12.209528 4.272001 12 6 0 -0.110357 10.433919 5.116192 13 6 0 -0.055256 9.193677 4.184243 14 6 0 -1.352895 8.342832 4.379029 15 6 0 -1.366120 7.118928 3.456141 16 6 0 -1.476022 7.894181 5.808466 17 6 0 -2.183964 7.277340 8.050506 18 6 0 -0.864689 7.031790 7.769180 19 6 0 2.980425 4.692469 11.260119 20 6 0 0.122881 6.437196 8.679381 21 6 0 -0.115360 6.360356 10.059259 22 6 0 0.815489 5.786720 10.908700 23 6 0 2.015180 5.282163 10.387290 24 6 0 2.268678 5.360144 9.011594 25 6 0 1.328046 5.933145 8.170874 26 6 0 0.068980 9.646648 2.734865 27 6 0 1.185381 9.289442 1.978299 28 6 0 1.299926 9.719932 0.665798 29 6 0 0.336120 10.505743 0.054420 30 6 0 -0.782370 10.869080 0.796883 31 6 0 -0.895016 10.438605 2.108458 32 1 0 4.000052 11.862250 6.079877 33 1 0 0.813301 12.606030 3.508361 34 1 0 0.898011 7.979849 5.329449 35 1 0 -2.211513 8.977288 4.142460 36 1 0 -2.733959 7.069981 8.957298 37 1 0 -1.029232 6.767074 10.479613 38 1 0 0.623786 5.734245 11.974951 39 1 0 3.197052 4.969481 8.608852 40 1 0 1.518887 5.987221 7.104938 41 1 0 1.958308 8.675432 2.423414 42 1 0 0.459690 10.823463 -0.974734 43 1 0 -1.569161 11.481961 0.371112 44 1 0 -0.941536 11.084411 4.839196 45 1 0 -0.251356 10.109615 6.148704 46 1 0 -0.485224 6.498878 3.638131 47 1 0 -2.260575 6.517132 3.635729 48 1 0 -1.365649 7.427274 2.407801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792563 0.000000 5 N 5.441365 3.879130 5.595347 2.844237 0.000000 6 N 5.931137 5.179592 6.185614 3.081485 1.348542 7 N 7.626772 5.319680 5.638896 4.495596 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375114 9 N 9.342810 12.683430 13.136015 9.004236 10.161613 10 C 7.211562 5.837948 6.160106 4.060438 2.081023 11 C 6.590672 4.012584 5.246224 3.808533 1.344526 12 C 4.083916 3.009995 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002818 5.874926 2.437443 3.842879 15 C 3.712549 3.806223 5.595043 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262360 17 C 1.713050 6.333825 9.519681 4.973115 5.919701 18 C 2.540641 6.346761 8.770205 4.068421 5.337573 19 C 8.183173 11.567606 12.236954 7.970269 9.162781 20 C 3.979680 7.629898 9.467248 4.744793 6.048221 21 C 4.695257 8.721865 10.824786 6.068968 7.046690 22 C 6.069254 9.946356 11.620102 6.954970 7.955291 23 C 6.759234 10.210637 11.198858 6.757182 7.996298 24 C 6.292589 9.301347 9.893133 5.599219 7.131942 25 C 4.977812 7.982409 8.956534 4.461248 6.108844 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602149 1.352678 4.066154 3.684582 3.675057 32 H 7.998877 6.913066 6.801981 4.783998 3.123128 33 H 6.772038 3.405000 5.057177 4.299348 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286104 6.225184 3.355301 4.111192 36 H 2.447727 7.244465 10.599508 6.036867 6.843436 37 H 4.419116 8.734542 11.356673 6.573176 7.301595 38 H 6.765923 10.809627 12.669667 7.977275 8.806389 39 H 7.118193 9.739961 9.729782 5.786052 7.456337 40 H 4.921990 7.361053 7.945070 3.610211 5.607058 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364164 2.554667 4.507664 5.765397 5.434862 44 H 4.146843 2.310684 6.149817 3.359343 2.072134 45 H 3.494244 3.840524 6.765636 2.719265 2.043480 46 H 4.204420 4.648747 5.471407 2.622320 5.176759 47 H 3.462219 4.386517 6.569993 3.940022 5.954566 48 H 4.608834 3.468044 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430686 0.000000 9 N 9.176248 11.265616 7.627329 0.000000 10 C 1.320823 1.357194 5.736014 9.952658 0.000000 11 C 2.201441 1.321496 5.663033 11.335713 2.085602 12 C 2.431676 3.599826 3.369519 10.035437 3.470145 13 C 3.293652 4.409075 2.965406 10.001791 4.286425 14 C 4.606379 5.891163 2.475592 10.044286 5.723930 15 C 5.734099 6.925364 3.169181 10.357336 6.776774 16 C 4.710874 6.426912 1.304377 8.888128 5.981949 17 C 6.029069 8.036061 2.305425 7.756021 7.344840 18 C 5.241609 7.365601 1.377539 6.858435 6.547512 19 C 8.243669 10.390669 6.482213 1.162477 9.104949 20 C 5.630076 7.867024 2.461139 5.389750 6.853880 21 C 6.547199 8.798833 3.730682 4.829849 7.727565 22 C 7.270353 9.521100 4.875018 3.508333 8.343480 23 C 7.190197 9.401440 5.085706 2.591207 8.170253 24 C 6.363351 8.532844 4.248318 3.508909 7.344913 25 C 5.530715 7.726825 2.867746 4.831016 6.645567 26 C 4.018169 4.363536 4.421575 11.335375 4.647602 27 C 4.390439 4.473148 5.177654 11.501118 4.770115 28 C 5.474491 5.047093 6.526914 12.814300 5.615476 29 C 6.166159 5.501408 7.202037 13.905313 6.288097 30 C 5.907753 5.408298 6.683561 13.778329 6.195126 31 C 4.902531 4.858823 5.358721 12.559629 5.424313 32 H 2.100207 2.150286 6.356840 9.657822 1.081900 33 H 3.230216 2.148920 6.155736 12.279041 3.145710 34 H 3.253570 5.037704 1.905908 8.155895 4.394451 35 H 5.082958 6.123496 3.320574 10.941017 6.138318 36 H 6.898994 8.925750 3.349423 7.712836 8.199065 37 H 6.919342 9.124771 4.072010 5.633691 8.124068 38 H 8.103678 10.335293 5.833611 3.490921 9.145572 39 H 6.619672 8.676683 4.888214 3.492334 7.480626 40 H 5.115299 7.205718 2.520775 5.645366 6.206754 41 H 4.181985 4.544847 4.920313 10.692510 4.576244 42 H 7.113421 6.226757 8.275374 14.906756 7.112723 43 H 6.704632 6.077827 7.445166 14.691801 6.963954 44 H 3.259581 3.955573 4.080081 10.965176 4.116275 45 H 2.520681 4.186070 2.760380 9.208944 3.749308 46 H 5.634805 6.959350 2.985568 9.629313 6.662750 47 H 6.634120 7.914811 3.468629 10.540043 7.738635 48 H 6.076919 6.932242 4.175813 11.318471 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787474 2.541644 1.563888 0.000000 15 C 5.883174 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965561 2.519001 1.503242 2.479219 17 C 7.206940 4.782681 4.811625 3.912249 4.669277 18 C 6.669362 4.379708 4.263884 3.667465 4.342963 19 C 10.374372 8.959075 8.918759 8.913597 9.256470 20 C 7.386068 5.359525 5.276001 4.929745 5.473949 21 C 8.379260 6.405298 6.522816 6.142207 6.763209 22 C 9.258722 7.483769 7.588404 7.339768 7.878758 23 C 9.256599 7.670917 7.620003 7.537295 7.927655 24 C 8.367735 6.824746 6.587865 6.593396 6.867906 25 C 7.390113 5.626460 5.332712 5.231837 5.558176 26 C 3.299732 2.514494 1.523586 2.534747 2.994849 27 C 3.723951 3.582616 2.532694 3.619726 3.661326 28 C 4.385319 4.722784 3.806957 4.766755 4.653927 29 C 4.687418 5.081932 4.350877 5.121835 5.093117 30 C 4.351683 4.392880 3.848360 4.420316 4.634226 31 C 3.660690 3.108404 2.562016 3.123685 3.613647 32 H 3.130592 4.456936 5.211548 6.628215 7.627509 33 H 1.081163 2.855929 3.585437 4.860589 5.904311 34 H 4.396954 2.661719 1.921873 2.470148 3.062149 35 H 4.899238 2.735833 2.167490 1.093492 2.153886 36 H 8.125449 5.740511 5.870911 4.948539 5.668872 37 H 8.625000 6.561736 6.816797 6.309112 7.040345 38 H 10.098383 8.346765 8.551252 8.271035 8.857042 39 H 8.614894 7.279953 6.928095 7.069152 7.210623 40 H 6.837049 5.136407 4.614082 4.607235 4.787248 41 H 4.018404 3.823965 2.724617 3.859937 3.813273 42 H 5.519599 6.129933 5.434742 6.172663 6.057212 43 H 4.997027 5.073686 4.697672 5.095518 5.347400 44 H 2.719040 1.091203 2.188454 2.810200 4.221157 45 H 3.299641 1.091392 2.176351 2.732519 4.175740 46 H 6.068622 4.220159 2.782994 2.168398 1.092502 47 H 6.834475 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735076 6.607124 5.695962 0.000000 20 C 3.594641 2.534336 1.468776 4.227274 0.000000 21 C 4.719455 3.025734 2.501355 3.715885 1.402400 22 C 5.975349 4.403173 3.772238 2.451087 2.423363 23 C 6.322717 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942201 3.762444 2.451171 2.423809 25 C 4.158056 3.762388 2.485250 3.716594 1.401809 26 C 3.860725 6.240626 5.749222 10.281069 6.755794 27 C 4.868264 7.229988 6.544775 10.512209 7.359939 28 C 6.122605 8.522773 7.897449 11.846481 8.739525 29 C 6.573672 8.983919 8.545631 12.897837 9.538789 30 C 5.869169 8.214628 7.958925 12.719610 9.088171 31 C 4.527882 6.852949 6.606896 11.479984 7.760439 32 H 6.768059 7.946498 7.060651 8.903949 7.156891 33 H 5.721277 7.616404 7.214041 11.287632 8.079025 34 H 2.423392 4.170880 3.155664 7.093389 3.768640 35 H 2.118878 4.261855 4.330357 9.796783 5.699571 36 H 3.489535 1.080632 2.215232 6.603766 2.939250 37 H 4.825931 2.737579 2.728296 4.581541 2.162642 38 H 6.862948 5.066149 4.646256 2.673954 3.406733 39 H 6.183336 5.881606 4.632052 2.674488 3.407299 40 H 3.779790 4.033560 2.685847 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746593 6.893157 42 H 7.638028 10.050814 9.622203 13.915273 10.609181 43 H 6.515033 8.776669 8.662085 13.614934 9.866103 44 H 3.376792 5.133218 5.001444 9.872536 6.121814 45 H 2.554157 3.920919 3.532014 8.118894 4.475604 46 H 2.763857 4.791740 4.182529 8.565543 5.078168 47 H 2.689344 4.480406 4.393038 9.430206 5.579038 48 H 3.434342 5.703704 5.399236 10.233819 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414939 2.789238 2.410069 1.385615 0.000000 26 C 8.029971 9.070165 9.021975 7.912655 6.702652 27 C 8.693295 9.599892 9.351897 8.128969 7.045074 28 C 10.076055 10.982799 10.710406 9.465651 8.406350 29 C 10.839043 11.845436 11.699283 10.509183 9.368532 30 C 10.323037 11.429452 11.446215 10.350785 9.121023 31 C 8.969682 10.100006 10.178270 9.135262 7.873631 32 H 7.939958 8.388744 8.111169 7.339618 6.831264 33 H 9.098633 10.063201 10.119447 9.214476 8.156678 34 H 5.101056 5.995387 5.840148 4.722263 3.528119 35 H 6.800786 8.069973 8.397427 7.540842 6.166312 36 H 2.928300 4.248918 5.272142 5.287047 4.290774 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244137 9.036081 8.656837 7.381841 6.399270 42 H 11.916333 12.911676 12.736606 11.525929 10.407276 43 H 11.054617 12.213234 12.312953 11.263374 10.000973 44 H 7.088604 8.245698 8.555092 7.776992 6.541149 45 H 5.419213 6.517908 6.812274 6.091319 4.901691 46 H 6.433262 7.420255 7.299558 6.144492 4.914647 47 H 6.774087 7.930433 8.086457 7.124091 5.812639 48 H 7.826004 8.928273 8.927695 7.816101 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380245 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181270 7.194997 33 H 3.148055 3.671415 4.080016 4.070456 3.593783 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294817 8.306242 9.593928 10.024524 9.210550 37 H 8.335415 9.139978 10.509773 11.159144 10.518682 38 H 10.049572 10.624870 12.009988 12.843248 12.381156 39 H 8.134153 8.165360 9.447644 10.583640 10.567305 40 H 5.881427 6.107235 7.446047 8.457292 8.301800 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321369 3.651467 4.732517 5.438066 5.221078 47 H 4.004030 4.723070 5.635210 5.956309 5.402184 48 H 2.662846 3.187459 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094480 4.161885 0.000000 34 H 4.431163 5.025818 4.972433 0.000000 35 H 2.829448 7.117593 4.766481 3.474617 0.000000 36 H 7.850857 8.751703 8.539427 5.213478 5.205136 37 H 9.141903 8.403106 9.278292 5.631099 6.814862 38 H 11.035644 9.148963 10.905985 7.020017 8.938913 39 H 9.429287 7.385851 9.487579 5.010228 8.078598 40 H 7.113829 6.459326 7.565835 2.740149 5.624292 41 H 3.368892 5.262533 4.235299 3.170663 4.520359 42 H 3.389605 7.961205 4.837430 6.929718 6.060476 43 H 2.135752 7.984407 4.096583 6.552621 4.572644 44 H 2.806450 5.153991 2.676920 3.641784 2.557000 45 H 4.104403 4.599014 3.786423 2.555020 3.024797 46 H 4.246090 7.405781 6.245024 2.639539 3.062179 47 H 4.424394 8.587176 6.821995 3.871032 2.512281 48 H 3.062550 7.870445 5.725257 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305491 0.000000 38 H 4.707958 2.456672 0.000000 39 H 6.301619 4.959089 4.305484 0.000000 40 H 4.763434 4.299943 4.958047 2.472608 0.000000 41 H 8.202834 8.801680 10.082826 7.316296 5.416293 42 H 11.087529 12.242273 13.914791 11.558866 9.475877 43 H 9.723421 11.167072 13.133710 11.532109 9.223483 44 H 6.023885 7.103618 9.055027 8.290391 6.096607 45 H 4.826064 5.525798 7.338589 6.660692 4.587185 46 H 5.803146 6.868315 8.444947 6.372305 4.036954 47 H 5.371111 6.958263 8.858615 7.544061 5.157572 48 H 6.700436 8.105750 9.917387 8.081585 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529430 0.000000 45 H 4.562596 7.194341 6.082806 1.772397 0.000000 46 H 3.490526 6.393233 6.056357 4.762131 4.403986 47 H 4.891517 6.870277 5.982083 4.903900 4.822649 48 H 3.550610 5.129084 4.542027 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601927646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000063 0.000005 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000196 0.000000536 0.000000259 2 9 0.000000394 0.000001022 0.000000595 3 9 -0.000000273 0.000000472 -0.000000080 4 8 -0.000000010 -0.000000036 -0.000000217 5 7 0.000000469 0.000000173 0.000000127 6 7 0.000000881 -0.000000643 0.000000740 7 7 0.000000665 -0.000000608 0.000000472 8 7 -0.000000095 0.000000021 -0.000000275 9 7 -0.000000492 -0.000002022 -0.000001168 10 6 0.000000855 -0.000000630 0.000000185 11 6 0.000000978 0.000000079 0.000000472 12 6 0.000000393 -0.000000014 0.000000312 13 6 0.000000028 0.000000439 0.000000142 14 6 -0.000000233 0.000000351 0.000000166 15 6 -0.000000552 0.000000889 -0.000000067 16 6 -0.000000405 0.000000636 -0.000000027 17 6 -0.000000134 0.000000286 -0.000000079 18 6 -0.000000128 -0.000000255 0.000000174 19 6 -0.000000291 -0.000001749 -0.000000832 20 6 -0.000000167 -0.000000526 -0.000000530 21 6 -0.000000157 -0.000000689 -0.000000368 22 6 -0.000000171 -0.000001147 -0.000000506 23 6 -0.000000293 -0.000001347 -0.000000798 24 6 -0.000000447 -0.000001071 -0.000000773 25 6 -0.000000394 -0.000000705 -0.000000554 26 6 0.000000085 0.000000533 0.000000197 27 6 -0.000000109 0.000000410 0.000000034 28 6 -0.000000276 0.000000670 0.000000181 29 6 0.000000060 0.000000945 0.000000327 30 6 0.000000122 0.000001124 0.000000579 31 6 -0.000000005 0.000000984 0.000000505 32 1 0.000000853 -0.000001049 0.000000267 33 1 0.000000895 0.000000196 0.000000801 34 1 -0.000000185 -0.000000166 -0.000000003 35 1 0.000000032 0.000000882 0.000000339 36 1 -0.000000064 0.000000095 0.000000050 37 1 0.000000008 -0.000000617 -0.000000165 38 1 -0.000000103 -0.000001284 -0.000000518 39 1 -0.000000576 -0.000001262 -0.000000925 40 1 -0.000000441 -0.000000585 -0.000000574 41 1 -0.000000280 0.000000160 -0.000000119 42 1 -0.000000057 0.000001143 0.000000405 43 1 0.000000236 0.000001407 0.000000704 44 1 0.000000605 0.000000438 0.000000631 45 1 0.000000470 0.000000043 0.000000393 46 1 -0.000000666 0.000000537 -0.000000296 47 1 -0.000000650 0.000000978 -0.000000136 48 1 -0.000000564 0.000000958 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 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 0.000000383 RMS 0.000000065 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= 4.00D-11 DEPred=-2.97D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00173 0.00298 0.00324 0.00414 0.00669 Eigenvalues --- 0.00811 0.00958 0.01127 0.01412 0.01637 Eigenvalues --- 0.01807 0.01926 0.02052 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02257 0.02262 0.02275 0.02297 0.02423 Eigenvalues --- 0.02499 0.02529 0.03234 0.04666 0.04694 Eigenvalues --- 0.04908 0.05137 0.05480 0.05554 0.05596 Eigenvalues --- 0.05793 0.05979 0.06747 0.06895 0.07351 Eigenvalues --- 0.07444 0.08518 0.08587 0.09842 0.12777 Eigenvalues --- 0.15133 0.15603 0.15781 0.15859 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16083 0.16184 0.16940 0.18392 Eigenvalues --- 0.19005 0.19370 0.20890 0.22017 0.22101 Eigenvalues --- 0.22410 0.22965 0.23288 0.23420 0.23995 Eigenvalues --- 0.24423 0.24660 0.24860 0.24945 0.25014 Eigenvalues --- 0.25172 0.25320 0.25819 0.26115 0.27349 Eigenvalues --- 0.27832 0.29587 0.29828 0.30650 0.31479 Eigenvalues --- 0.32998 0.33703 0.34429 0.34506 0.34517 Eigenvalues --- 0.34611 0.34701 0.34797 0.35338 0.35419 Eigenvalues --- 0.35427 0.35470 0.35495 0.35497 0.35674 Eigenvalues --- 0.35825 0.35971 0.36098 0.36621 0.36982 Eigenvalues --- 0.40281 0.40339 0.41099 0.42094 0.42457 Eigenvalues --- 0.43029 0.44655 0.45515 0.46049 0.46748 Eigenvalues --- 0.46881 0.46972 0.47604 0.47789 0.48088 Eigenvalues --- 0.48370 0.49180 0.49480 0.51008 0.51601 Eigenvalues --- 0.52652 0.53958 0.54396 0.56551 0.59612 Eigenvalues --- 0.63304 0.67808 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.41249680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73405378D-03 Quartic linear search produced a step of -0.80675. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 0.00000 2.73031 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 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 -0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85601 -0.00000 -0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11185 -0.00000 -0.00000 0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 0.00000 1.96621 A16 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -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 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.803366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976626 6.695394 2 9 0 -1.994765 10.815127 2.800206 3 9 0 2.386999 9.360152 -0.036055 4 8 0 1.081038 8.426396 4.479610 5 7 0 1.111818 11.204079 5.090518 6 7 0 2.122451 10.931599 5.940777 7 7 0 2.691245 12.623083 4.552817 8 7 0 -0.489715 7.380865 6.490453 9 7 0 3.765519 4.212380 11.970401 10 6 0 3.042670 11.807307 5.578968 11 6 0 1.467951 12.209522 4.271980 12 6 0 -0.110356 10.433928 5.116187 13 6 0 -0.055256 9.193682 4.184243 14 6 0 -1.352895 8.342838 4.379035 15 6 0 -1.366121 7.118930 3.456154 16 6 0 -1.476020 7.894195 5.808475 17 6 0 -2.183958 7.277372 8.050520 18 6 0 -0.864688 7.031802 7.769189 19 6 0 2.980422 4.692450 11.260114 20 6 0 0.122880 6.437198 8.679386 21 6 0 -0.115387 6.360295 10.059256 22 6 0 0.815461 5.786653 10.908693 23 6 0 2.015177 5.282150 10.387288 24 6 0 2.268700 5.360192 9.011600 25 6 0 1.328068 5.933199 8.170883 26 6 0 0.068978 9.646646 2.734863 27 6 0 1.185379 9.289436 1.978298 28 6 0 1.299922 9.719921 0.665794 29 6 0 0.336116 10.505729 0.054414 30 6 0 -0.782374 10.869068 0.796876 31 6 0 -0.895018 10.438600 2.108454 32 1 0 4.000053 11.862261 6.079873 33 1 0 0.813316 12.606016 3.508332 34 1 0 0.898010 7.979855 5.329452 35 1 0 -2.211512 8.977294 4.142464 36 1 0 -2.733952 7.070027 8.957317 37 1 0 -1.029280 6.766966 10.479610 38 1 0 0.623737 5.734129 11.974938 39 1 0 3.197093 4.969570 8.608860 40 1 0 1.518929 5.987320 7.104954 41 1 0 1.958306 8.675428 2.423415 42 1 0 0.459684 10.823443 -0.974742 43 1 0 -1.569166 11.481948 0.371103 44 1 0 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6.333822 9.519681 4.973114 5.919695 18 C 2.540641 6.346763 8.770206 4.068424 5.337579 19 C 8.183175 11.567614 12.236953 7.970273 9.162800 20 C 3.979681 7.629904 9.467249 4.744796 6.048233 21 C 4.695256 8.721891 10.824804 6.068991 7.046746 22 C 6.069253 9.946380 11.620118 6.954990 7.955344 23 C 6.759237 10.210645 11.198858 6.757185 7.996316 24 C 6.292593 9.301336 9.893116 5.599204 7.131920 25 C 4.977816 7.982394 8.956516 4.461228 6.108813 26 C 5.260861 2.372478 3.623988 2.357417 3.010353 27 C 6.418396 3.621682 2.346596 2.648072 3.654748 28 C 7.588168 4.075556 1.343042 4.033151 4.670792 29 C 7.835363 3.614983 2.350884 4.945795 5.143127 30 C 6.922451 2.342249 3.607704 4.795986 4.704844 31 C 5.602144 1.352677 4.066154 3.684582 3.675059 32 H 7.998860 6.913070 6.801990 4.783999 3.123128 33 H 6.772029 3.405003 5.057152 4.299334 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240127 35 H 2.843545 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244459 10.599507 6.036866 6.843425 37 H 4.419114 8.734587 11.356706 6.573214 7.301683 38 H 6.765921 10.809662 12.669692 7.977304 8.806465 39 H 7.118197 9.739937 9.729750 5.786021 7.456286 40 H 4.921996 7.361020 7.945033 3.610162 5.606984 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869063 4.502735 2.595553 5.990148 6.112082 43 H 7.364160 2.554668 4.507664 5.765397 5.434866 44 H 4.146829 2.310685 6.149817 3.359343 2.072134 45 H 3.494229 3.840525 6.765636 2.719264 2.043480 46 H 4.204429 4.648746 5.471406 2.622319 5.176758 47 H 3.462232 4.386517 6.569994 3.940022 5.954566 48 H 4.608840 3.468043 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430691 0.000000 9 N 9.176271 11.265636 7.627329 0.000000 10 C 1.320823 1.357194 5.736021 9.952680 0.000000 11 C 2.201441 1.321496 5.663039 11.335731 2.085602 12 C 2.431676 3.599826 3.369527 10.035453 3.470145 13 C 3.293656 4.409071 2.965411 10.001797 4.286425 14 C 4.606381 5.891160 2.475592 10.044286 5.723930 15 C 5.734102 6.925358 3.169175 10.357324 6.776773 16 C 4.710872 6.426909 1.304377 8.888128 5.981946 17 C 6.029059 8.036054 2.305424 7.756025 7.344830 18 C 5.241612 7.365604 1.377539 6.858436 6.547515 19 C 8.243691 10.390688 6.482214 1.162477 9.104970 20 C 5.630089 7.867035 2.461139 5.389751 6.853892 21 C 6.547259 8.798895 3.730689 4.829849 7.727628 22 C 7.270411 9.521161 4.875023 3.508333 8.343543 23 C 7.190218 9.401458 5.085707 2.591207 8.170272 24 C 6.363326 8.532812 4.248312 3.508909 7.344881 25 C 5.530680 7.726785 2.867738 4.831016 6.645527 26 C 4.018176 4.363532 4.421579 11.335379 4.647605 27 C 4.390449 4.473140 5.177656 11.501120 4.770118 28 C 5.474501 5.047086 6.526916 12.814301 5.615481 29 C 6.166168 5.501404 7.202039 13.905315 6.288103 30 C 5.907761 5.408298 6.683564 13.778334 6.195132 31 C 4.902537 4.858823 5.358725 12.559635 5.424317 32 H 2.100207 2.150286 6.356847 9.657847 1.081900 33 H 3.230216 2.148920 6.155740 12.279057 3.145710 34 H 3.253577 5.037700 1.905910 8.155899 4.394452 35 H 5.082959 6.123496 3.320575 10.941019 6.138318 36 H 6.898978 8.925739 3.349423 7.712843 8.199050 37 H 6.919434 9.124872 4.072023 5.633690 8.124167 38 H 8.103761 10.335384 5.833618 3.490921 9.145663 39 H 6.619615 8.676614 4.888205 3.492335 7.480557 40 H 5.115216 7.205628 2.520760 5.645366 6.206663 41 H 4.181995 4.544836 4.920315 10.692510 4.576246 42 H 7.113431 6.226755 8.275375 14.906758 7.112729 43 H 6.704639 6.077830 7.445168 14.691807 6.963960 44 H 3.259579 3.955576 4.080089 10.965193 4.116275 45 H 2.520677 4.186070 2.760391 9.208962 3.749306 46 H 5.634809 6.959341 2.985561 9.629298 6.662749 47 H 6.634123 7.914806 3.468620 10.540027 7.738634 48 H 6.076925 6.932238 4.175808 11.318460 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532917 0.000000 16 C 5.445166 2.965560 2.519001 1.503242 2.479219 17 C 7.206935 4.782676 4.811623 3.912248 4.669279 18 C 6.669367 4.379714 4.263888 3.667465 4.342959 19 C 10.374390 8.959091 8.918765 8.913597 9.256459 20 C 7.386079 5.359537 5.276006 4.929745 5.473941 21 C 8.379318 6.405344 6.522842 6.142215 6.763196 22 C 9.258777 7.483811 7.588427 7.339774 7.878744 23 C 9.256615 7.670933 7.620009 7.537295 7.927645 24 C 8.367707 6.824730 6.587852 6.593389 6.867901 25 C 7.390078 5.626438 5.332695 5.231829 5.558173 26 C 3.299725 2.514494 1.523586 2.534747 2.994849 27 C 3.723939 3.582616 2.532694 3.619726 3.661326 28 C 4.385308 4.722784 3.806957 4.766755 4.653928 29 C 4.687411 5.081932 4.350877 5.121836 5.093118 30 C 4.351681 4.392881 3.848360 4.420316 4.634226 31 C 3.660688 3.108405 2.562015 3.123685 3.613646 32 H 3.130592 4.456936 5.211550 6.628215 7.627510 33 H 1.081163 2.855930 3.585428 4.860585 5.904302 34 H 4.396949 2.661721 1.921873 2.470146 3.062145 35 H 4.899237 2.735833 2.167489 1.093492 2.153886 36 H 8.125440 5.740502 5.870907 4.948538 5.668875 37 H 8.625094 6.561809 6.816840 6.309129 7.040332 38 H 10.098464 8.346824 8.551285 8.271045 8.857026 39 H 8.614834 7.279917 6.928068 7.069140 7.210621 40 H 6.836968 5.136349 4.614040 4.607219 4.787254 41 H 4.018390 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434741 6.172664 6.057212 43 H 4.997027 5.073687 4.697672 5.095518 5.347400 44 H 2.719044 1.091203 2.188454 2.810201 4.221158 45 H 3.299643 1.091392 2.176351 2.732519 4.175739 46 H 6.068613 4.220158 2.782993 2.168398 1.092502 47 H 6.834470 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203281 4.267241 1.428730 2.798545 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716594 1.401809 26 C 3.860725 6.240625 5.749224 10.281073 6.755798 27 C 4.868264 7.229988 6.544777 10.512211 7.359942 28 C 6.122605 8.522772 7.897451 11.846483 8.739528 29 C 6.573671 8.983918 8.545633 12.897840 9.538792 30 C 5.869168 8.214626 7.958928 12.719614 9.088174 31 C 4.527882 6.852947 6.606899 11.479990 7.760443 32 H 6.768056 7.946487 7.060653 8.903973 7.156902 33 H 5.721274 7.616402 7.214046 11.287648 8.079036 34 H 2.423390 4.170878 3.155665 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406733 39 H 6.183330 5.881615 4.632052 2.674488 3.407300 40 H 3.779782 4.033572 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746593 6.893159 42 H 7.638028 10.050812 9.622205 13.915276 10.609183 43 H 6.515033 8.776667 8.662087 13.614940 9.866107 44 H 3.376792 5.133213 5.001451 9.872552 6.121826 45 H 2.554155 3.920912 3.532021 8.118912 4.475618 46 H 2.763857 4.791743 4.182525 8.565530 5.078159 47 H 2.689344 4.480409 4.393032 9.430191 5.579027 48 H 3.434342 5.703705 5.399233 10.233809 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070187 9.021980 7.912641 6.702635 27 C 8.693316 9.599911 9.351899 8.128953 7.045055 28 C 10.076076 10.982817 10.710408 9.465634 8.406332 29 C 10.839065 11.845456 11.699286 10.509168 9.368515 30 C 10.323061 11.429474 11.446220 10.350771 9.121007 31 C 8.969707 10.100028 10.178276 9.135249 7.873615 32 H 7.940022 8.388810 8.111190 7.339584 6.831222 33 H 9.098688 10.063253 10.119462 9.214449 8.156645 34 H 5.101077 5.995405 5.840152 4.722249 3.528099 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928288 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656838 7.381823 6.399251 42 H 11.916354 12.911695 12.736609 11.525913 10.407259 43 H 11.054641 12.213256 12.312959 11.263361 10.000958 44 H 7.088650 8.245740 8.555108 7.776978 6.541128 45 H 5.419264 6.517954 6.812292 6.091305 4.901668 46 H 6.433245 7.420237 7.299545 6.144487 4.914645 47 H 6.774061 7.930407 8.086443 7.124089 5.812642 48 H 7.825994 8.928262 8.927686 7.816095 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600423 6.418144 7.181279 7.195005 33 H 3.148041 3.671394 4.079994 4.070439 3.593773 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294814 8.306241 9.593926 10.024522 9.210546 37 H 8.335456 9.140015 10.509809 11.159182 10.518723 38 H 10.049604 10.624899 12.010017 12.843278 12.381188 39 H 8.134125 8.165329 9.447613 10.583610 10.567276 40 H 5.881388 6.107195 7.446009 8.457256 8.301765 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321368 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723071 5.635211 5.956310 5.402185 48 H 2.662847 3.187460 3.923794 4.232186 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462252 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025820 4.972426 0.000000 35 H 2.829447 7.117593 4.766481 3.474616 0.000000 36 H 7.850853 8.751686 8.539422 5.213477 5.205133 37 H 9.141946 8.403207 9.278382 5.631134 6.814883 38 H 11.035678 9.149060 10.906063 7.020043 8.938926 39 H 9.429260 7.385777 9.487523 5.010201 8.078586 40 H 7.113793 6.459233 7.565759 2.740099 5.624276 41 H 3.368893 5.262539 4.235276 3.170663 4.520359 42 H 3.389605 7.961215 4.837413 6.929718 6.060475 43 H 2.135752 7.984415 4.096578 6.552620 4.572643 44 H 2.806451 5.153990 2.676927 3.641786 2.557000 45 H 4.104403 4.599012 3.786426 2.555022 3.024796 46 H 4.246089 7.405781 6.245011 2.639534 3.062179 47 H 4.424394 8.587176 6.821989 3.871027 2.512281 48 H 3.062550 7.870448 5.725246 3.737044 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456669 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801714 10.082853 7.316263 5.416252 42 H 11.087526 12.242311 13.914821 11.558835 9.475842 43 H 9.723417 11.167114 13.133744 11.532082 9.223449 44 H 6.023876 7.103692 9.055086 8.290358 6.096556 45 H 4.826054 5.525878 7.338652 6.660657 4.587127 46 H 5.803152 6.868297 8.444925 6.372304 4.036965 47 H 5.371116 6.958230 8.858582 7.544067 5.157592 48 H 6.700439 8.105742 9.917374 8.081580 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529432 0.000000 45 H 4.562596 7.194341 6.082806 1.772396 0.000000 46 H 3.490526 6.393233 6.056356 4.762131 4.403985 47 H 4.891517 6.870278 5.982084 4.903901 4.822648 48 H 3.550611 5.129085 4.542027 4.412053 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601897753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= -0.000004 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000060 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000588 0.000000213 2 9 0.000000328 0.000001058 0.000000637 3 9 -0.000000317 0.000000480 -0.000000045 4 8 -0.000000111 -0.000000010 -0.000000096 5 7 0.000000625 -0.000000115 0.000000357 6 7 0.000000698 -0.000000593 0.000000356 7 7 0.000000871 -0.000000506 0.000000536 8 7 -0.000000073 0.000000095 -0.000000061 9 7 -0.000000470 -0.000002030 -0.000001137 10 6 0.000000840 -0.000000628 0.000000278 11 6 0.000000828 0.000000028 0.000000516 12 6 0.000000431 0.000000185 0.000000403 13 6 0.000000064 0.000000290 0.000000194 14 6 -0.000000171 0.000000565 0.000000133 15 6 -0.000000563 0.000000825 -0.000000101 16 6 -0.000000297 0.000000471 0.000000022 17 6 -0.000000086 0.000000107 -0.000000034 18 6 -0.000000154 -0.000000128 -0.000000106 19 6 -0.000000249 -0.000001794 -0.000000824 20 6 -0.000000207 -0.000000551 -0.000000391 21 6 -0.000000085 -0.000000626 -0.000000338 22 6 -0.000000246 -0.000001098 -0.000000500 23 6 -0.000000372 -0.000001295 -0.000000798 24 6 -0.000000424 -0.000001100 -0.000000859 25 6 -0.000000432 -0.000000817 -0.000000596 26 6 0.000000027 0.000000555 0.000000209 27 6 -0.000000131 0.000000416 0.000000046 28 6 -0.000000180 0.000000649 0.000000110 29 6 -0.000000010 0.000000965 0.000000362 30 6 0.000000125 0.000001129 0.000000557 31 6 0.000000123 0.000000939 0.000000452 32 1 0.000000873 -0.000001041 0.000000261 33 1 0.000000852 0.000000217 0.000000717 34 1 -0.000000157 -0.000000115 -0.000000143 35 1 0.000000007 0.000000874 0.000000330 36 1 -0.000000035 0.000000098 0.000000025 37 1 0.000000046 -0.000000583 -0.000000191 38 1 -0.000000073 -0.000001273 -0.000000518 39 1 -0.000000565 -0.000001284 -0.000000917 40 1 -0.000000460 -0.000000579 -0.000000563 41 1 -0.000000264 0.000000148 -0.000000121 42 1 -0.000000049 0.000001140 0.000000404 43 1 0.000000246 0.000001402 0.000000718 44 1 0.000000586 0.000000419 0.000000591 45 1 0.000000447 0.000000045 0.000000360 46 1 -0.000000666 0.000000528 -0.000000284 47 1 -0.000000663 0.000000984 -0.000000122 48 1 -0.000000563 0.000000967 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 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 0.000000178 RMS 0.000000029 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= -8.64D-11 DEPred=-2.80D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00180 0.00296 0.00324 0.00411 0.00664 Eigenvalues --- 0.00813 0.00957 0.01131 0.01409 0.01637 Eigenvalues --- 0.01807 0.01926 0.02054 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02257 0.02262 0.02275 0.02297 0.02423 Eigenvalues --- 0.02499 0.02530 0.03233 0.04662 0.04691 Eigenvalues --- 0.04918 0.05140 0.05479 0.05553 0.05596 Eigenvalues --- 0.05812 0.05983 0.06748 0.06894 0.07346 Eigenvalues --- 0.07443 0.08525 0.08603 0.09845 0.12776 Eigenvalues --- 0.15124 0.15604 0.15792 0.15865 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16018 0.16084 0.16181 0.16931 0.18425 Eigenvalues --- 0.19019 0.19362 0.20913 0.22020 0.22124 Eigenvalues --- 0.22418 0.22965 0.23284 0.23420 0.23989 Eigenvalues --- 0.24435 0.24656 0.24860 0.24943 0.25013 Eigenvalues --- 0.25176 0.25317 0.25814 0.26122 0.27351 Eigenvalues --- 0.27818 0.29584 0.29810 0.30640 0.31473 Eigenvalues --- 0.32983 0.33694 0.34429 0.34506 0.34512 Eigenvalues --- 0.34610 0.34697 0.34798 0.35339 0.35419 Eigenvalues --- 0.35427 0.35467 0.35496 0.35496 0.35673 Eigenvalues --- 0.35823 0.35971 0.36097 0.36613 0.36981 Eigenvalues --- 0.40240 0.40306 0.41130 0.42102 0.42460 Eigenvalues --- 0.43019 0.44666 0.45517 0.46025 0.46734 Eigenvalues --- 0.46876 0.46972 0.47603 0.47789 0.48086 Eigenvalues --- 0.48362 0.49187 0.49489 0.50986 0.51622 Eigenvalues --- 0.52599 0.53956 0.54377 0.56540 0.59602 Eigenvalues --- 0.63321 0.67816 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.24617871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79655914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000011 0.000004 NO Predicted change in Energy=-4.235216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976598 6.695385 2 9 0 -1.994763 10.815134 2.800210 3 9 0 2.386994 9.360150 -0.036057 4 8 0 1.081036 8.426394 4.479609 5 7 0 1.111823 11.204075 5.090522 6 7 0 2.122453 10.931591 5.940783 7 7 0 2.691257 12.623070 4.552821 8 7 0 -0.489715 7.380871 6.490454 9 7 0 3.765525 4.212402 11.970407 10 6 0 3.042676 11.807295 5.578974 11 6 0 1.467961 12.209514 4.271982 12 6 0 -0.110354 10.433928 5.116189 13 6 0 -0.055257 9.193683 4.184244 14 6 0 -1.352897 8.342841 4.379035 15 6 0 -1.366127 7.118936 3.456150 16 6 0 -1.476023 7.894192 5.808473 17 6 0 -2.183966 7.277344 8.050510 18 6 0 -0.864691 7.031795 7.769185 19 6 0 2.980427 4.692468 11.260118 20 6 0 0.122879 6.437198 8.679384 21 6 0 -0.115385 6.360304 10.059255 22 6 0 0.815465 5.786666 10.908694 23 6 0 2.015181 5.282162 10.387290 24 6 0 2.268702 5.360197 9.011601 25 6 0 1.328068 5.933197 8.170883 26 6 0 0.068977 9.646648 2.734864 27 6 0 1.185376 9.289436 1.978297 28 6 0 1.299919 9.719921 0.665794 29 6 0 0.336113 10.505733 0.054416 30 6 0 -0.782375 10.869074 0.796879 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000058 11.862245 6.079881 33 1 0 0.813330 12.606009 3.508331 34 1 0 0.898009 7.979856 5.329453 35 1 0 -2.211514 8.977299 4.142467 36 1 0 -2.733962 7.069985 8.957302 37 1 0 -1.029277 6.766977 10.479607 38 1 0 0.623742 5.734149 11.974940 39 1 0 3.197094 4.969574 8.608863 40 1 0 1.518928 5.987313 7.104953 41 1 0 1.958302 8.675425 2.423413 42 1 0 0.459682 10.823448 -0.974740 43 1 0 -1.569165 11.481956 0.371108 44 1 0 -0.941530 11.084423 4.839192 45 1 0 -0.251353 10.109627 6.148703 46 1 0 -0.485231 6.498885 3.638138 47 1 0 -2.260582 6.517140 3.635742 48 1 0 -1.365660 7.427279 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441371 3.879133 5.595349 2.844234 0.000000 6 N 5.931138 5.179597 6.185631 3.081491 1.348542 7 N 7.626779 5.319686 5.638885 4.495582 2.190270 8 N 2.553703 5.260915 7.401915 2.757512 4.375113 9 N 9.342812 12.683434 13.136013 9.004236 10.161616 10 C 7.211564 5.837954 6.160115 4.060434 2.081023 11 C 6.590682 4.012589 5.246208 3.808519 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806221 5.595040 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346765 8.770205 4.068423 5.337580 19 C 8.183175 11.567610 12.236953 7.970270 9.162785 20 C 3.979680 7.629902 9.467248 4.744795 6.048227 21 C 4.695256 8.721886 10.824800 6.068987 7.046734 22 C 6.069253 9.946375 11.620115 6.954986 7.955330 23 C 6.759236 10.210642 11.198857 6.757183 7.996303 24 C 6.292592 9.301336 9.893116 5.599203 7.131910 25 C 4.977815 7.982395 8.956517 4.461229 6.108808 26 C 5.260867 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648073 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945796 5.143128 30 C 6.922457 2.342249 3.607705 4.795986 4.704846 31 C 5.602152 1.352677 4.066154 3.684582 3.675061 32 H 7.998877 6.913072 6.801996 4.783997 3.123128 33 H 6.772052 3.405005 5.057145 4.299329 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240122 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843446 37 H 4.419114 8.734579 11.356701 6.573208 7.301670 38 H 6.765922 10.809655 12.669688 7.977299 8.806448 39 H 7.118196 9.739938 9.729752 5.786022 7.456278 40 H 4.921995 7.361025 7.945036 3.610166 5.606984 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364167 2.554668 4.507664 5.765397 5.434867 44 H 4.146854 2.310684 6.149816 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648744 5.471401 2.622319 5.176757 47 H 3.462213 4.386516 6.569990 3.940022 5.954566 48 H 4.608830 3.468041 4.877590 3.358110 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430681 0.000000 9 N 9.176250 11.265611 7.627330 0.000000 10 C 1.320823 1.357194 5.736010 9.952654 0.000000 11 C 2.201441 1.321496 5.663030 11.335711 2.085602 12 C 2.431676 3.599826 3.369521 10.035444 3.470145 13 C 3.293657 4.409069 2.965407 10.001794 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734103 6.925356 3.169181 10.357334 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029072 8.036070 2.305424 7.756024 7.344844 18 C 5.241611 7.365604 1.377539 6.858436 6.547514 19 C 8.243671 10.390665 6.482214 1.162477 9.104946 20 C 5.630080 7.867026 2.461139 5.389751 6.853882 21 C 6.547243 8.798881 3.730687 4.829850 7.727611 22 C 7.270393 9.521142 4.875021 3.508333 8.343522 23 C 7.190200 9.401438 5.085707 2.591207 8.170251 24 C 6.363313 8.532796 4.248314 3.508909 7.344865 25 C 5.530672 7.726776 2.867741 4.831016 6.645517 26 C 4.018179 4.363532 4.421576 11.335376 4.647606 27 C 4.390453 4.473138 5.177654 11.501118 4.770121 28 C 5.474506 5.047086 6.526914 12.814299 5.615485 29 C 6.166173 5.501406 7.202037 13.905313 6.288107 30 C 5.907764 5.408300 6.683562 13.778331 6.195135 31 C 4.902540 4.858825 5.358722 12.559631 5.424320 32 H 2.100207 2.150286 6.356835 9.657816 1.081900 33 H 3.230217 2.148920 6.155733 12.279040 3.145710 34 H 3.253572 5.037691 1.905907 8.155896 4.394445 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898997 8.925762 3.349423 7.712841 8.199071 37 H 6.919417 9.124856 4.072019 5.633691 8.124150 38 H 8.103740 10.335362 5.833616 3.490922 9.145640 39 H 6.619604 8.676598 4.888208 3.492335 7.480541 40 H 5.115214 7.205623 2.520766 5.645366 6.206658 41 H 4.182000 4.544832 4.920313 10.692508 4.576247 42 H 7.113435 6.226756 8.275374 14.906756 7.112734 43 H 6.704642 6.077833 7.445167 14.691804 6.963964 44 H 3.259579 3.955577 4.080085 10.965184 4.116275 45 H 2.520676 4.186071 2.760384 9.208953 3.749306 46 H 5.634809 6.959337 2.985569 9.629311 6.662746 47 H 6.634123 7.914804 3.468628 10.540039 7.738633 48 H 6.076926 6.932235 4.175814 11.318471 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206951 4.782691 4.811628 3.912249 4.669272 18 C 6.669368 4.379717 4.263888 3.667465 4.342961 19 C 10.374372 8.959083 8.918762 8.913598 9.256468 20 C 7.386073 5.359534 5.276005 4.929745 5.473946 21 C 8.379306 6.405337 6.522837 6.142213 6.763200 22 C 9.258762 7.483802 7.588422 7.339773 7.878750 23 C 9.256600 7.670925 7.620006 7.537296 7.927653 24 C 8.367695 6.824727 6.587851 6.593392 6.867910 25 C 7.390071 5.626437 5.332696 5.231832 5.558181 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723936 3.582616 2.532694 3.619726 3.661323 28 C 4.385305 4.722784 3.806957 4.766754 4.653925 29 C 4.687410 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211550 6.628214 7.627509 33 H 1.081163 2.855930 3.585425 4.860584 5.904298 34 H 4.396942 2.661719 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668866 37 H 8.625081 6.561799 6.816833 6.309125 7.040334 38 H 10.098447 8.346813 8.551278 8.271043 8.857032 39 H 8.614823 7.279914 6.928069 7.069144 7.210631 40 H 6.836966 5.136353 4.614044 4.607224 4.787262 41 H 4.018386 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057209 43 H 4.997029 5.073686 4.697672 5.095518 5.347397 44 H 2.719045 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175739 46 H 6.068608 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942206 3.762444 2.451172 2.423810 25 C 4.158053 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512209 7.359940 28 C 6.122605 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897838 9.538790 30 C 5.869169 8.214630 7.958928 12.719612 9.088173 31 C 4.527883 6.852953 6.606899 11.479986 7.760442 32 H 6.768055 7.946499 7.060650 8.903944 7.156890 33 H 5.721277 7.616419 7.214048 11.287633 8.079031 34 H 2.423391 4.170880 3.155665 7.093390 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825939 2.737570 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673955 3.406733 39 H 6.183333 5.881613 4.632053 2.674488 3.407300 40 H 3.779785 4.033569 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662088 13.614937 9.866106 44 H 3.376797 5.133231 5.001455 9.872544 6.121825 45 H 2.554158 3.920930 3.532025 8.118903 4.475616 46 H 2.763857 4.791736 4.182527 8.565542 5.078165 47 H 2.689343 4.480398 4.393032 9.430202 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029991 9.070182 9.021977 7.912641 6.702636 27 C 8.693312 9.599907 9.351897 8.128953 7.045056 28 C 10.076072 10.982814 10.710406 9.465635 8.406333 29 C 10.839061 11.845452 11.699284 10.509168 9.368516 30 C 10.323056 11.429469 11.446217 10.350771 9.121008 31 C 8.969703 10.100023 10.178273 9.135249 7.873616 32 H 7.940003 8.388786 8.111165 7.339565 6.831210 33 H 9.098678 10.063241 10.119449 9.214439 8.156639 34 H 5.101073 5.995401 5.840149 4.722249 3.528100 35 H 6.800794 8.069979 8.397428 7.540838 6.166306 36 H 2.928292 4.248914 5.272147 5.287057 4.290785 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656836 7.381823 6.399252 42 H 11.916350 12.911691 12.736607 11.525914 10.407261 43 H 11.054637 12.213252 12.312956 11.263361 10.000959 44 H 7.088644 8.245733 8.555101 7.776976 6.541129 45 H 5.419256 6.517945 6.812284 6.091302 4.901668 46 H 6.433252 7.420246 7.299556 6.144498 4.914655 47 H 6.774067 7.930415 8.086453 7.124099 5.812650 48 H 7.825998 8.928268 8.927695 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600426 6.418149 7.181285 7.195009 33 H 3.148036 3.671387 4.079987 4.070434 3.593771 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294820 8.306243 9.593929 10.024525 9.210552 37 H 8.335449 9.140009 10.509803 11.159176 10.518716 38 H 10.049598 10.624894 12.010012 12.843272 12.381182 39 H 8.134126 8.165331 9.447615 10.583612 10.567278 40 H 5.881392 6.107198 7.446012 8.457260 8.301770 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732512 5.438061 5.221073 47 H 4.004029 4.723068 5.635208 5.956307 5.402182 48 H 2.662845 3.187458 3.923790 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462255 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025813 4.972419 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850860 8.751705 8.539446 5.213479 5.205135 37 H 9.141939 8.403188 9.278372 5.631128 6.814877 38 H 11.035671 9.149033 10.906048 7.020038 8.938923 39 H 9.429262 7.385758 9.487513 5.010202 8.078589 40 H 7.113797 6.459226 7.565758 2.740104 5.624281 41 H 3.368893 5.262542 4.235268 3.170663 4.520358 42 H 3.389605 7.961221 4.837409 6.929718 6.060476 43 H 2.135752 7.984420 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676929 3.641784 2.557001 45 H 4.104403 4.599011 3.786427 2.555020 3.024794 46 H 4.246086 7.405779 6.245005 2.639540 3.062179 47 H 4.424393 8.587175 6.821986 3.871032 2.512282 48 H 3.062547 7.870449 5.725241 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707948 2.456670 0.000000 39 H 6.301632 4.959088 4.305484 0.000000 40 H 4.763449 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801708 10.082848 7.316265 5.416255 42 H 11.087530 12.242305 13.914816 11.558837 9.475845 43 H 9.723424 11.167107 13.133738 11.532084 9.223453 44 H 6.023899 7.103684 9.055077 8.290356 6.096561 45 H 4.826076 5.525868 7.338641 6.660655 4.587132 46 H 5.803142 6.868301 8.444934 6.372316 4.036974 47 H 5.371101 6.958234 8.858590 7.544078 5.157599 48 H 6.700430 8.105743 9.917379 8.081591 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393227 6.056353 4.762132 4.403986 47 H 4.891515 6.870274 5.982081 4.903902 4.822648 48 H 3.550610 5.129081 4.542023 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601589612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000021 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 2234. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 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 -0.000000098 0.000000652 0.000000266 2 9 0.000000311 0.000001059 0.000000628 3 9 -0.000000324 0.000000501 -0.000000039 4 8 -0.000000116 0.000000022 -0.000000096 5 7 0.000000671 -0.000000271 0.000000550 6 7 0.000000490 -0.000000475 0.000000079 7 7 0.000001111 -0.000000365 0.000000592 8 7 -0.000000264 -0.000000065 -0.000000078 9 7 -0.000000485 -0.000002020 -0.000001153 10 6 0.000000823 -0.000000667 0.000000312 11 6 0.000000719 -0.000000168 0.000000636 12 6 0.000000570 0.000000257 0.000000401 13 6 0.000000039 0.000000343 0.000000148 14 6 -0.000000163 0.000000644 0.000000089 15 6 -0.000000548 0.000000777 -0.000000083 16 6 0.000000010 0.000000273 0.000000109 17 6 -0.000000026 0.000000147 0.000000024 18 6 -0.000000113 -0.000000069 -0.000000285 19 6 -0.000000250 -0.000001806 -0.000000808 20 6 -0.000000228 -0.000000522 -0.000000346 21 6 -0.000000087 -0.000000728 -0.000000407 22 6 -0.000000248 -0.000001078 -0.000000516 23 6 -0.000000385 -0.000001285 -0.000000809 24 6 -0.000000450 -0.000001117 -0.000000871 25 6 -0.000000406 -0.000000721 -0.000000551 26 6 0.000000008 0.000000573 0.000000228 27 6 -0.000000139 0.000000423 0.000000057 28 6 -0.000000148 0.000000618 0.000000125 29 6 -0.000000046 0.000000997 0.000000368 30 6 0.000000141 0.000001112 0.000000532 31 6 0.000000148 0.000000918 0.000000468 32 1 0.000000894 -0.000001015 0.000000250 33 1 0.000000790 0.000000271 0.000000641 34 1 -0.000000150 -0.000000136 -0.000000145 35 1 -0.000000026 0.000000874 0.000000325 36 1 -0.000000016 0.000000156 0.000000042 37 1 0.000000042 -0.000000569 -0.000000180 38 1 -0.000000061 -0.000001277 -0.000000519 39 1 -0.000000564 -0.000001288 -0.000000907 40 1 -0.000000469 -0.000000581 -0.000000560 41 1 -0.000000243 0.000000152 -0.000000125 42 1 -0.000000044 0.000001137 0.000000406 43 1 0.000000246 0.000001392 0.000000722 44 1 0.000000563 0.000000418 0.000000567 45 1 0.000000444 0.000000011 0.000000347 46 1 -0.000000678 0.000000531 -0.000000287 47 1 -0.000000679 0.000000977 -0.000000114 48 1 -0.000000566 0.000000984 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 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 0.000000199 RMS 0.000000032 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= 4.82D-11 DEPred=-4.24D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00176 0.00295 0.00324 0.00411 0.00664 Eigenvalues --- 0.00810 0.00962 0.01134 0.01408 0.01638 Eigenvalues --- 0.01807 0.01927 0.02051 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02499 0.02532 0.03238 0.04661 0.04692 Eigenvalues --- 0.04924 0.05142 0.05478 0.05553 0.05597 Eigenvalues --- 0.05803 0.05990 0.06746 0.06894 0.07360 Eigenvalues --- 0.07444 0.08525 0.08602 0.09839 0.12775 Eigenvalues --- 0.15117 0.15612 0.15792 0.15869 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16018 0.16083 0.16181 0.16920 0.18449 Eigenvalues --- 0.19017 0.19342 0.20921 0.22021 0.22146 Eigenvalues --- 0.22434 0.22963 0.23287 0.23420 0.23989 Eigenvalues --- 0.24442 0.24656 0.24856 0.24943 0.25014 Eigenvalues --- 0.25176 0.25321 0.25813 0.26135 0.27357 Eigenvalues --- 0.27821 0.29596 0.29832 0.30646 0.31472 Eigenvalues --- 0.32984 0.33694 0.34427 0.34506 0.34513 Eigenvalues --- 0.34612 0.34698 0.34797 0.35339 0.35419 Eigenvalues --- 0.35427 0.35468 0.35496 0.35497 0.35674 Eigenvalues --- 0.35821 0.35971 0.36099 0.36643 0.36990 Eigenvalues --- 0.40289 0.40311 0.41164 0.42115 0.42457 Eigenvalues --- 0.43019 0.44670 0.45517 0.45994 0.46731 Eigenvalues --- 0.46871 0.46972 0.47605 0.47792 0.48085 Eigenvalues --- 0.48357 0.49239 0.49505 0.51025 0.51618 Eigenvalues --- 0.52594 0.53966 0.54364 0.56544 0.59595 Eigenvalues --- 0.63351 0.67831 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.18135157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75554859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 -0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00001 0.00001 1.27961 D6 -0.82508 0.00000 0.00000 0.00001 0.00001 -0.82507 D7 -2.92437 0.00000 0.00000 0.00001 0.00001 -2.92436 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 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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 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.942639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976637 6.695400 2 9 0 -1.994766 10.815122 2.800202 3 9 0 2.387002 9.360149 -0.036053 4 8 0 1.081040 8.426402 4.479614 5 7 0 1.111816 11.204087 5.090514 6 7 0 2.122450 10.931609 5.940773 7 7 0 2.691240 12.623094 4.552812 8 7 0 -0.489713 7.380868 6.490456 9 7 0 3.765512 4.212357 11.970397 10 6 0 3.042667 11.807319 5.578964 11 6 0 1.467947 12.209530 4.271975 12 6 0 -0.110356 10.433934 5.116185 13 6 0 -0.055255 9.193686 4.184244 14 6 0 -1.352893 8.342840 4.379038 15 6 0 -1.366118 7.118930 3.456160 16 6 0 -1.476018 7.894200 5.808479 17 6 0 -2.183955 7.277380 8.050525 18 6 0 -0.864686 7.031806 7.769192 19 6 0 2.980417 4.692432 11.260111 20 6 0 0.122880 6.437198 8.679388 21 6 0 -0.115388 6.360289 10.059257 22 6 0 0.815458 5.786640 10.908693 23 6 0 2.015175 5.282139 10.387287 24 6 0 2.268700 5.360189 9.011599 25 6 0 1.328070 5.933200 8.170885 26 6 0 0.068979 9.646646 2.734863 27 6 0 1.185381 9.289437 1.978300 28 6 0 1.299924 9.719917 0.665794 29 6 0 0.336116 10.505721 0.054411 30 6 0 -0.782375 10.869060 0.796872 31 6 0 -0.895019 10.438595 2.108450 32 1 0 4.000050 11.862275 6.079868 33 1 0 0.813311 12.606022 3.508327 34 1 0 0.898011 7.979861 5.329455 35 1 0 -2.211511 8.977295 4.142466 36 1 0 -2.733949 7.070038 8.957322 37 1 0 -1.029281 6.766957 10.479612 38 1 0 0.623732 5.734110 11.974937 39 1 0 3.197093 4.969569 8.608859 40 1 0 1.518932 5.987328 7.104956 41 1 0 1.958310 8.675432 2.423419 42 1 0 0.459684 10.823432 -0.974746 43 1 0 -1.569168 11.481936 0.371096 44 1 0 -0.941536 11.084424 4.839185 45 1 0 -0.251354 10.109637 6.148699 46 1 0 -0.485220 6.498882 3.638154 47 1 0 -2.260571 6.517134 3.635753 48 1 0 -1.365648 7.427268 2.407817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916290 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634459 4.241108 4.792564 0.000000 5 N 5.441347 3.879134 5.595347 2.844236 0.000000 6 N 5.931117 5.179597 6.185623 3.081490 1.348542 7 N 7.626755 5.319686 5.638888 4.495589 2.190270 8 N 2.553703 5.260918 7.401916 2.757516 4.375127 9 N 9.342813 12.683446 13.136015 9.004243 10.161652 10 C 7.211542 5.837954 6.160110 4.060437 2.081023 11 C 6.590657 4.012589 5.246213 3.808525 1.344526 12 C 4.083900 3.009997 5.825408 2.419676 1.444818 13 C 4.031214 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002816 5.874927 2.437443 3.842879 15 C 3.712559 3.806221 5.595044 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262359 17 C 1.713050 6.333823 9.519681 4.973113 5.919696 18 C 2.540641 6.346765 8.770206 4.068424 5.337583 19 C 8.183175 11.567621 12.236954 7.970276 9.162818 20 C 3.979681 7.629907 9.467249 4.744797 6.048242 21 C 4.695256 8.721897 10.824805 6.068994 7.046759 22 C 6.069253 9.946387 11.620120 6.954994 7.955360 23 C 6.759237 10.210651 11.198859 6.757188 7.996331 24 C 6.292593 9.301339 9.893114 5.599205 7.131930 25 C 4.977816 7.982395 8.956514 4.461229 6.108821 26 C 5.260860 2.372478 3.623988 2.357418 3.010353 27 C 6.418396 3.621682 2.346596 2.648073 3.654747 28 C 7.588168 4.075556 1.343042 4.033151 4.670791 29 C 7.835363 3.614983 2.350884 4.945796 5.143127 30 C 6.922450 2.342249 3.607704 4.795986 4.704846 31 C 5.602143 1.352677 4.066154 3.684582 3.675060 32 H 7.998856 6.913072 6.801989 4.784000 3.123128 33 H 6.772026 3.405006 5.057156 4.299337 2.134911 34 H 4.096906 4.775353 5.736808 0.977307 3.240130 35 H 2.843545 2.286102 6.225185 3.355301 4.111192 36 H 2.447725 7.244459 10.599507 6.036865 6.843426 37 H 4.419114 8.734594 11.356709 6.573217 7.301697 38 H 6.765921 10.809671 12.669695 7.977308 8.806484 39 H 7.118197 9.739939 9.729746 5.786022 7.456296 40 H 4.921997 7.361018 7.945029 3.610160 5.606986 41 H 6.555301 4.510771 2.588748 2.249346 3.771478 42 H 8.869062 4.502735 2.595553 5.990148 6.112083 43 H 7.364158 2.554668 4.507664 5.765397 5.434868 44 H 4.146827 2.310686 6.149816 3.359343 2.072134 45 H 3.494225 3.840525 6.765636 2.719265 2.043480 46 H 4.204430 4.648744 5.471408 2.622320 5.176758 47 H 3.462235 4.386514 6.569995 3.940022 5.954566 48 H 4.608842 3.468041 4.877594 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442218 6.430696 0.000000 9 N 9.176293 11.265661 7.627330 0.000000 10 C 1.320823 1.357194 5.736026 9.952707 0.000000 11 C 2.201441 1.321496 5.663044 11.335752 2.085602 12 C 2.431676 3.599826 3.369532 10.035467 3.470145 13 C 3.293656 4.409072 2.965413 10.001803 4.286425 14 C 4.606380 5.891161 2.475592 10.044286 5.723930 15 C 5.734102 6.925360 3.169172 10.357318 6.776774 16 C 4.710872 6.426910 1.304377 8.888129 5.981946 17 C 6.029060 8.036055 2.305424 7.756025 7.344831 18 C 5.241617 7.365609 1.377539 6.858436 6.547520 19 C 8.243712 10.390711 6.482214 1.162477 9.104994 20 C 5.630099 7.867045 2.461139 5.389752 6.853903 21 C 6.547274 8.798910 3.730689 4.829850 7.727644 22 C 7.270430 9.521180 4.875023 3.508333 8.343563 23 C 7.190236 9.401477 5.085707 2.591207 8.170293 24 C 6.363339 8.532826 4.248312 3.508910 7.344896 25 C 5.530689 7.726795 2.867737 4.831017 6.645538 26 C 4.018175 4.363534 4.421580 11.335384 4.647605 27 C 4.390447 4.473142 5.177657 11.501123 4.770118 28 C 5.474499 5.047089 6.526916 12.814304 5.615481 29 C 6.166168 5.501408 7.202039 13.905319 6.288104 30 C 5.907761 5.408302 6.683564 13.778339 6.195134 31 C 4.902538 4.858826 5.358725 12.559641 5.424319 32 H 2.100207 2.150286 6.356851 9.657876 1.081900 33 H 3.230216 2.148920 6.155745 12.279077 3.145710 34 H 3.253579 5.037704 1.905910 8.155903 4.394456 35 H 5.082959 6.123496 3.320576 10.941021 6.138318 36 H 6.898979 8.925739 3.349423 7.712843 8.199051 37 H 6.919450 9.124887 4.072025 5.633690 8.124183 38 H 8.103782 10.335407 5.833619 3.490922 9.145687 39 H 6.619627 8.676627 4.888204 3.492335 7.480571 40 H 5.115219 7.205632 2.520758 5.645366 6.206667 41 H 4.181992 4.544836 4.920315 10.692512 4.576244 42 H 7.113430 6.226758 8.275375 14.906761 7.112731 43 H 6.704640 6.077834 7.445169 14.691813 6.963963 44 H 3.259579 3.955575 4.080094 10.965208 4.116275 45 H 2.520678 4.186070 2.760397 9.208979 3.749306 46 H 5.634808 6.959344 2.985557 9.629289 6.662750 47 H 6.634122 7.914808 3.468616 10.540017 7.738634 48 H 6.076924 6.932240 4.175806 11.318453 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532917 0.000000 16 C 5.445166 2.965561 2.519001 1.503242 2.479219 17 C 7.206936 4.782677 4.811623 3.912248 4.669278 18 C 6.669372 4.379719 4.263889 3.667465 4.342957 19 C 10.374409 8.959105 8.918771 8.913597 9.256453 20 C 7.386088 5.359544 5.276009 4.929745 5.473937 21 C 8.379332 6.405355 6.522847 6.142216 6.763191 22 C 9.258794 7.483824 7.588432 7.339775 7.878738 23 C 9.256632 7.670945 7.620014 7.537295 7.927639 24 C 8.367719 6.824739 6.587854 6.593388 6.867895 25 C 7.390086 5.626444 5.332697 5.231828 5.558168 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723941 3.582616 2.532694 3.619727 3.661327 28 C 4.385310 4.722784 3.806957 4.766755 4.653928 29 C 4.687414 5.081933 4.350877 5.121835 5.093117 30 C 4.351684 4.392882 3.848360 4.420316 4.634225 31 C 3.660691 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211550 6.628215 7.627511 33 H 1.081163 2.855930 3.585430 4.860586 5.904304 34 H 4.396953 2.661723 1.921873 2.470145 3.062143 35 H 4.899238 2.735833 2.167489 1.093492 2.153886 36 H 8.125441 5.740503 5.870907 4.948538 5.668875 37 H 8.625108 6.561821 6.816846 6.309131 7.040328 38 H 10.098484 8.346839 8.551291 8.271046 8.857020 39 H 8.614845 7.279924 6.928070 7.069138 7.210614 40 H 6.836972 5.136351 4.614039 4.607217 4.787249 41 H 4.018391 3.823964 2.724617 3.859939 3.813276 42 H 5.519596 6.129934 5.434742 6.172663 6.057211 43 H 4.997031 5.073687 4.697672 5.095517 5.347398 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176351 2.732518 4.175739 46 H 6.068615 4.220158 2.782993 2.168398 1.092503 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158051 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240625 5.749225 10.281078 6.755800 27 C 4.868265 7.229988 6.544777 10.512213 7.359943 28 C 6.122605 8.522772 7.897451 11.846485 8.739528 29 C 6.573671 8.983918 8.545633 12.897843 9.538792 30 C 5.869168 8.214626 7.958928 12.719619 9.088176 31 C 4.527882 6.852948 6.606900 11.479995 7.760445 32 H 6.768056 7.946487 7.060658 8.903999 7.156913 33 H 5.721275 7.616403 7.214050 11.287666 8.079044 34 H 2.423389 4.170877 3.155665 7.093397 3.768645 35 H 2.118878 4.261854 4.330359 9.796787 5.699573 36 H 3.489534 1.080632 2.215233 6.603773 2.939253 37 H 4.825944 2.737565 2.728298 4.581541 2.162643 38 H 6.862955 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881616 4.632053 2.674489 3.407300 40 H 3.779781 4.033573 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746595 6.893159 42 H 7.638028 10.050812 9.622205 13.915278 10.609184 43 H 6.515033 8.776667 8.662088 13.614945 9.866109 44 H 3.376793 5.133215 5.001455 9.872566 6.121834 45 H 2.554155 3.920914 3.532026 8.118927 4.475627 46 H 2.763857 4.791741 4.182521 8.565520 5.078152 47 H 2.689344 4.480408 4.393028 9.430181 5.579021 48 H 3.434342 5.703704 5.399231 10.233803 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070191 9.021983 7.912642 6.702635 27 C 8.693318 9.599914 9.351901 8.128953 7.045055 28 C 10.076078 10.982820 10.710409 9.465634 8.406331 29 C 10.839068 11.845460 11.699289 10.509167 9.368514 30 C 10.323065 11.429479 11.446223 10.350771 9.121006 31 C 8.969712 10.100034 10.178281 9.135250 7.873615 32 H 7.940038 8.388832 8.111212 7.339601 6.831234 33 H 9.098701 10.063269 10.119477 9.214460 8.156652 34 H 5.101080 5.995409 5.840155 4.722251 3.528100 35 H 6.800799 8.069984 8.397430 7.540836 6.166304 36 H 2.928287 4.248911 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656839 7.381822 6.399250 42 H 11.916357 12.911699 12.736611 11.525912 10.407258 43 H 11.054646 12.213262 12.312963 11.263362 10.000958 44 H 7.088662 8.245755 8.555120 7.776987 6.541134 45 H 5.419276 6.517969 6.812306 6.091316 4.901677 46 H 6.433238 7.420229 7.299537 6.144479 4.914638 47 H 6.774054 7.930399 8.086434 7.124081 5.812636 48 H 7.825990 8.928257 8.927680 7.816089 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600422 6.418144 7.181280 7.195007 33 H 3.148044 3.671397 4.079998 4.070444 3.593778 34 H 3.193333 3.609406 4.993902 5.875524 5.631650 35 H 2.762248 4.039793 4.996890 5.053580 4.100513 36 H 7.294815 8.306241 9.593926 10.024522 9.210546 37 H 8.335461 9.140019 10.509813 11.159187 10.518729 38 H 10.049610 10.624903 12.010021 12.843284 12.381195 39 H 8.134124 8.165327 9.447610 10.583608 10.567276 40 H 5.881385 6.107191 7.446005 8.457252 8.301762 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651468 4.732518 5.438065 5.221076 47 H 4.004030 4.723072 5.635211 5.956309 5.402182 48 H 2.662847 3.187461 3.923794 4.232185 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025823 4.972429 0.000000 35 H 2.829447 7.117593 4.766481 3.474615 0.000000 36 H 7.850853 8.751686 8.539422 5.213476 5.205133 37 H 9.141952 8.403224 9.278396 5.631137 6.814886 38 H 11.035685 9.149085 10.906081 7.020047 8.938930 39 H 9.429260 7.385793 9.487532 5.010202 8.078585 40 H 7.113790 6.459238 7.565762 2.740097 5.624274 41 H 3.368893 5.262537 4.235278 3.170662 4.520360 42 H 3.389605 7.961216 4.837418 6.929717 6.060475 43 H 2.135752 7.984418 4.096583 6.552620 4.572642 44 H 2.806451 5.153990 2.676926 3.641787 2.557000 45 H 4.104404 4.599012 3.786426 2.555024 3.024795 46 H 4.246088 7.405782 6.245014 2.639532 3.062179 47 H 4.424393 8.587177 6.821990 3.871026 2.512281 48 H 3.062548 7.870448 5.725249 3.737042 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305453 0.000000 38 H 4.707943 2.456669 0.000000 39 H 6.301639 4.959088 4.305484 0.000000 40 H 4.763457 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801717 10.082856 7.316261 5.416248 42 H 11.087526 12.242316 13.914827 11.558833 9.475837 43 H 9.723417 11.167121 13.133752 11.532082 9.223446 44 H 6.023877 7.103706 9.055103 8.290365 6.096557 45 H 4.826054 5.525891 7.338669 6.660666 4.587131 46 H 5.803150 6.868291 8.444917 6.372295 4.036959 47 H 5.371116 6.958224 8.858573 7.544059 5.157587 48 H 6.700438 8.105740 9.917369 8.081573 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986094 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490529 6.393232 6.056355 4.762131 4.403985 47 H 4.891520 6.870276 5.982080 4.903901 4.822648 48 H 3.550614 5.129084 4.542024 4.412053 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597860655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000034 0.000006 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3330 1987. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3287 1978. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 0.000000520 0.000000159 2 9 0.000000340 0.000001062 0.000000640 3 9 -0.000000307 0.000000477 -0.000000066 4 8 -0.000000104 -0.000000037 -0.000000157 5 7 0.000000563 0.000000123 0.000000170 6 7 0.000000887 -0.000000633 0.000000598 7 7 0.000000654 -0.000000540 0.000000423 8 7 -0.000000162 0.000000129 -0.000000234 9 7 -0.000000435 -0.000002035 -0.000001105 10 6 0.000000856 -0.000000724 0.000000339 11 6 0.000000902 0.000000108 0.000000465 12 6 0.000000307 0.000000012 0.000000355 13 6 0.000000042 0.000000347 0.000000135 14 6 -0.000000145 0.000000576 0.000000200 15 6 -0.000000528 0.000000810 -0.000000071 16 6 -0.000000262 0.000000512 -0.000000053 17 6 -0.000000131 0.000000168 -0.000000023 18 6 -0.000000143 -0.000000210 0.000000084 19 6 -0.000000487 -0.000001669 -0.000001036 20 6 -0.000000185 -0.000000548 -0.000000362 21 6 -0.000000106 -0.000000737 -0.000000363 22 6 -0.000000039 -0.000001142 -0.000000571 23 6 -0.000000343 -0.000001303 -0.000000732 24 6 -0.000000460 -0.000001146 -0.000000673 25 6 -0.000000384 -0.000000747 -0.000000538 26 6 0.000000050 0.000000553 0.000000238 27 6 -0.000000150 0.000000417 0.000000060 28 6 -0.000000205 0.000000643 0.000000160 29 6 0.000000020 0.000000976 0.000000338 30 6 0.000000133 0.000001142 0.000000534 31 6 0.000000119 0.000000916 0.000000496 32 1 0.000000887 -0.000001042 0.000000260 33 1 0.000000891 0.000000183 0.000000797 34 1 -0.000000137 -0.000000131 -0.000000088 35 1 0.000000004 0.000000875 0.000000338 36 1 -0.000000025 0.000000102 0.000000040 37 1 0.000000053 -0.000000565 -0.000000186 38 1 -0.000000066 -0.000001243 -0.000000545 39 1 -0.000000594 -0.000001284 -0.000000921 40 1 -0.000000475 -0.000000609 -0.000000604 41 1 -0.000000275 0.000000144 -0.000000136 42 1 -0.000000051 0.000001140 0.000000407 43 1 0.000000244 0.000001409 0.000000717 44 1 0.000000591 0.000000451 0.000000600 45 1 0.000000481 0.000000050 0.000000366 46 1 -0.000000687 0.000000544 -0.000000297 47 1 -0.000000674 0.000000975 -0.000000123 48 1 -0.000000566 0.000000979 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 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 0.000000335 RMS 0.000000043 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= -3.50D-11 DEPred=-5.94D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00179 0.00294 0.00324 0.00412 0.00664 Eigenvalues --- 0.00813 0.00958 0.01134 0.01409 0.01637 Eigenvalues --- 0.01808 0.01927 0.02054 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02242 Eigenvalues --- 0.02257 0.02262 0.02275 0.02297 0.02423 Eigenvalues --- 0.02499 0.02532 0.03235 0.04660 0.04689 Eigenvalues --- 0.04920 0.05141 0.05480 0.05554 0.05596 Eigenvalues --- 0.05814 0.05984 0.06745 0.06895 0.07347 Eigenvalues --- 0.07443 0.08524 0.08600 0.09852 0.12776 Eigenvalues --- 0.15144 0.15605 0.15792 0.15867 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16178 0.16941 0.18429 Eigenvalues --- 0.19002 0.19358 0.20900 0.22019 0.22133 Eigenvalues --- 0.22425 0.22963 0.23286 0.23423 0.23990 Eigenvalues --- 0.24425 0.24655 0.24862 0.24945 0.25013 Eigenvalues --- 0.25173 0.25314 0.25815 0.26124 0.27344 Eigenvalues --- 0.27820 0.29583 0.29815 0.30634 0.31478 Eigenvalues --- 0.32996 0.33687 0.34429 0.34505 0.34511 Eigenvalues --- 0.34606 0.34695 0.34797 0.35339 0.35419 Eigenvalues --- 0.35428 0.35469 0.35496 0.35496 0.35673 Eigenvalues --- 0.35828 0.35971 0.36098 0.36615 0.36984 Eigenvalues --- 0.40222 0.40309 0.41136 0.42095 0.42460 Eigenvalues --- 0.43025 0.44660 0.45515 0.46062 0.46747 Eigenvalues --- 0.46864 0.46975 0.47607 0.47779 0.48083 Eigenvalues --- 0.48352 0.49169 0.49500 0.50995 0.51640 Eigenvalues --- 0.52622 0.53968 0.54388 0.56549 0.59607 Eigenvalues --- 0.63314 0.67797 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.82828823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79086049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 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 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.753806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976594 6.695383 2 9 0 -1.994762 10.815134 2.800212 3 9 0 2.386994 9.360152 -0.036057 4 8 0 1.081036 8.426392 4.479608 5 7 0 1.111822 11.204074 5.090522 6 7 0 2.122455 10.931589 5.940780 7 7 0 2.691253 12.623073 4.552820 8 7 0 -0.489715 7.380870 6.490453 9 7 0 3.765525 4.212405 11.970408 10 6 0 3.042677 11.807295 5.578971 11 6 0 1.467958 12.209516 4.271984 12 6 0 -0.110353 10.433926 5.116190 13 6 0 -0.055257 9.193681 4.184244 14 6 0 -1.352897 8.342839 4.379034 15 6 0 -1.366127 7.118935 3.456148 16 6 0 -1.476023 7.894190 5.808472 17 6 0 -2.183967 7.277341 8.050509 18 6 0 -0.864691 7.031793 7.769184 19 6 0 2.980427 4.692470 11.260119 20 6 0 0.122879 6.437197 8.679383 21 6 0 -0.115383 6.360309 10.059255 22 6 0 0.815467 5.786673 10.908695 23 6 0 2.015180 5.282164 10.387291 24 6 0 2.268699 5.360192 9.011601 25 6 0 1.328066 5.933192 8.170882 26 6 0 0.068978 9.646648 2.734864 27 6 0 1.185376 9.289436 1.978298 28 6 0 1.299920 9.719923 0.665795 29 6 0 0.336115 10.505735 0.054417 30 6 0 -0.782373 10.869077 0.796881 31 6 0 -0.895018 10.438606 2.108458 32 1 0 4.000060 11.862245 6.079875 33 1 0 0.813324 12.606012 3.508336 34 1 0 0.898009 7.979854 5.329452 35 1 0 -2.211514 8.977298 4.142467 36 1 0 -2.733963 7.069981 8.957300 37 1 0 -1.029273 6.766987 10.479607 38 1 0 0.623746 5.734160 11.974942 39 1 0 3.197090 4.969565 8.608863 40 1 0 1.518923 5.987303 7.104952 41 1 0 1.958302 8.675425 2.423413 42 1 0 0.459684 10.823451 -0.974738 43 1 0 -1.569163 11.481959 0.371110 44 1 0 -0.941530 11.084420 4.839194 45 1 0 -0.251351 10.109624 6.148704 46 1 0 -0.485231 6.498884 3.638136 47 1 0 -2.260582 6.517140 3.635739 48 1 0 -1.365659 7.427280 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441373 3.879131 5.595348 2.844236 0.000000 6 N 5.931142 5.179595 6.185627 3.081491 1.348542 7 N 7.626781 5.319682 5.638885 4.495585 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375114 9 N 9.342812 12.683432 13.136013 9.004236 10.161615 10 C 7.211568 5.837951 6.160111 4.060435 2.081023 11 C 6.590682 4.012585 5.246210 3.808522 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806221 5.595040 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262362 17 C 1.713050 6.333830 9.519681 4.973117 5.919711 18 C 2.540641 6.346764 8.770205 4.068423 5.337580 19 C 8.183174 11.567608 12.236953 7.970269 9.162784 20 C 3.979680 7.629901 9.467248 4.744794 6.048227 21 C 4.695256 8.721883 10.824799 6.068985 7.046730 22 C 6.069253 9.946372 11.620114 6.954984 7.955325 23 C 6.759236 10.210640 11.198857 6.757182 7.996302 24 C 6.292592 9.301336 9.893118 5.599204 7.131913 25 C 4.977814 7.982396 8.956519 4.461230 6.108812 26 C 5.260867 2.372478 3.623988 2.357417 3.010353 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922457 2.342249 3.607705 4.795986 4.704843 31 C 5.602152 1.352677 4.066154 3.684582 3.675059 32 H 7.998882 6.913069 6.801991 4.783998 3.123128 33 H 6.772051 3.405001 5.057150 4.299333 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240123 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447726 7.244469 10.599507 6.036870 6.843447 37 H 4.419115 8.734574 11.356698 6.573205 7.301662 38 H 6.765922 10.809651 12.669686 7.977296 8.806441 39 H 7.118196 9.739940 9.729755 5.786025 7.456284 40 H 4.921994 7.361027 7.945040 3.610170 5.606992 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869066 4.502735 2.595553 5.990148 6.112082 43 H 7.364167 2.554668 4.507664 5.765397 5.434865 44 H 4.146853 2.310684 6.149817 3.359343 2.072134 45 H 3.494253 3.840524 6.765637 2.719265 2.043480 46 H 4.204416 4.648744 5.471401 2.622319 5.176758 47 H 3.462212 4.386516 6.569990 3.940022 5.954566 48 H 4.608830 3.468041 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176249 11.265612 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952655 0.000000 11 C 2.201441 1.321495 5.663030 11.335711 2.085602 12 C 2.431676 3.599826 3.369520 10.035440 3.470145 13 C 3.293657 4.409069 2.965407 10.001792 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734103 6.925356 3.169182 10.357336 6.776773 16 C 4.710875 6.426911 1.304377 8.888129 5.981949 17 C 6.029076 8.036071 2.305424 7.756024 7.344847 18 C 5.241614 7.365605 1.377539 6.858436 6.547516 19 C 8.243670 10.390666 6.482214 1.162477 9.104947 20 C 5.630081 7.867028 2.461139 5.389751 6.853884 21 C 6.547240 8.798877 3.730686 4.829850 7.727609 22 C 7.270389 9.521139 4.875021 3.508333 8.343519 23 C 7.190200 9.401440 5.085707 2.591207 8.170253 24 C 6.363317 8.532802 4.248315 3.508909 7.344871 25 C 5.530677 7.726782 2.867742 4.831016 6.645524 26 C 4.018176 4.363531 4.421576 11.335375 4.647604 27 C 4.390450 4.473138 5.177654 11.501117 4.770118 28 C 5.474502 5.047084 6.526914 12.814299 5.615481 29 C 6.166168 5.501402 7.202037 13.905312 6.288102 30 C 5.907760 5.408296 6.683561 13.778330 6.195131 31 C 4.902537 4.858821 5.358722 12.559630 5.424317 32 H 2.100207 2.150286 6.356838 9.657818 1.081900 33 H 3.230217 2.148920 6.155733 12.279039 3.145710 34 H 3.253572 5.037694 1.905907 8.155895 4.394447 35 H 5.082959 6.123495 3.320574 10.941018 6.138317 36 H 6.899001 8.925763 3.349423 7.712841 8.199074 37 H 6.919412 9.124849 4.072018 5.633691 8.124144 38 H 8.103734 10.335356 5.833615 3.490922 9.145635 39 H 6.619610 8.676608 4.888209 3.492334 7.480551 40 H 5.115224 7.205635 2.520767 5.645366 6.206670 41 H 4.181997 4.544834 4.920313 10.692508 4.576246 42 H 7.113431 6.226752 8.275373 14.906755 7.112729 43 H 6.704639 6.077828 7.445166 14.691802 6.963959 44 H 3.259579 3.955576 4.080083 10.965180 4.116275 45 H 2.520677 4.186071 2.760383 9.208949 3.749306 46 H 5.634809 6.959338 2.985570 9.629313 6.662747 47 H 6.634123 7.914804 3.468629 10.540042 7.738633 48 H 6.076925 6.932235 4.175814 11.318472 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379814 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206952 4.782690 4.811628 3.912249 4.669273 18 C 6.669368 4.379715 4.263888 3.667465 4.342961 19 C 10.374372 8.959079 8.918761 8.913598 9.256470 20 C 7.386073 5.359532 5.276004 4.929745 5.473947 21 C 8.379302 6.405331 6.522834 6.142213 6.763202 22 C 9.258758 7.483797 7.588419 7.339772 7.878752 23 C 9.256600 7.670922 7.620005 7.537296 7.927655 24 C 8.367700 6.824727 6.587852 6.593392 6.867911 25 C 7.390076 5.626438 5.332697 5.231833 5.558182 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723938 3.582616 2.532694 3.619725 3.661323 28 C 4.385306 4.722784 3.806957 4.766754 4.653924 29 C 4.687409 5.081932 4.350877 5.121835 5.093114 30 C 4.351679 4.392881 3.848360 4.420316 4.634224 31 C 3.660686 3.108404 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211549 6.628214 7.627510 33 H 1.081162 2.855930 3.585427 4.860583 5.904299 34 H 4.396945 2.661719 1.921873 2.470148 3.062150 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668867 37 H 8.625073 6.561791 6.816829 6.309123 7.040335 38 H 10.098440 8.346806 8.551275 8.271042 8.857034 39 H 8.614831 7.279916 6.928071 7.069145 7.210632 40 H 6.836976 5.136357 4.614048 4.607226 4.787262 41 H 4.018389 3.823965 2.724617 3.859936 3.813271 42 H 5.519591 6.129934 5.434742 6.172663 6.057209 43 H 4.997025 5.073686 4.697672 5.095518 5.347398 44 H 2.719045 1.091203 2.188454 2.810202 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068610 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755796 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545632 12.897837 9.538790 30 C 5.869169 8.214630 7.958928 12.719611 9.088173 31 C 4.527883 6.852952 6.606899 11.479985 7.760441 32 H 6.768058 7.946504 7.060654 8.903946 7.156893 33 H 5.721276 7.616418 7.214047 11.287632 8.079030 34 H 2.423392 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825938 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776672 8.662088 13.614936 9.866106 44 H 3.376795 5.133229 5.001452 9.872540 6.121821 45 H 2.554159 3.920930 3.532023 8.118899 4.475613 46 H 2.763857 4.791736 4.182528 8.565544 5.078167 47 H 2.689343 4.480398 4.393034 9.430205 5.579034 48 H 3.434342 5.703700 5.399235 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070180 9.021976 7.912642 6.702637 27 C 8.693310 9.599905 9.351897 8.128955 7.045058 28 C 10.076070 10.982812 10.710406 9.465636 8.406335 29 C 10.839058 11.845450 11.699284 10.509169 9.368518 30 C 10.323053 11.429466 11.446216 10.350772 9.121009 31 C 8.969700 10.100021 10.178272 9.135249 7.873617 32 H 7.940002 8.388785 8.111168 7.339573 6.831218 33 H 9.098673 10.063235 10.119448 9.214443 8.156643 34 H 5.101071 5.995399 5.840149 4.722250 3.528101 35 H 6.800793 8.069978 8.397428 7.540838 6.166307 36 H 2.928293 4.248915 5.272147 5.287056 4.290783 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036093 8.656836 7.381825 6.399253 42 H 11.916348 12.911689 12.736607 11.525915 10.407262 43 H 11.054634 12.213249 12.312955 11.263362 10.000960 44 H 7.088637 8.245726 8.555097 7.776975 6.541128 45 H 5.419249 6.517939 6.812280 6.091301 4.901668 46 H 6.433254 7.420248 7.299558 6.144500 4.914655 47 H 6.774070 7.930419 8.086455 7.124100 5.812651 48 H 7.825999 8.928269 8.927696 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617061 5.600422 6.418144 7.181278 7.195004 33 H 3.148039 3.671391 4.079991 4.070436 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294820 8.306243 9.593929 10.024526 9.210552 37 H 8.335445 9.140005 10.509800 11.159172 10.518711 38 H 10.049595 10.624891 12.010009 12.843269 12.381178 39 H 8.134129 8.165334 9.447618 10.583615 10.567281 40 H 5.881395 6.107202 7.446016 8.457263 8.301773 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732512 5.438061 5.221074 47 H 4.004029 4.723068 5.635207 5.956307 5.402182 48 H 2.662845 3.187458 3.923790 4.232182 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462251 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025815 4.972422 0.000000 35 H 2.829448 7.117592 4.766480 3.474617 0.000000 36 H 7.850860 8.751711 8.539444 5.213480 5.205136 37 H 9.141934 8.403183 9.278362 5.631124 6.814875 38 H 11.035668 9.149029 10.906040 7.020035 8.938921 39 H 9.429264 7.385769 9.487520 5.010204 8.078590 40 H 7.113800 6.459239 7.565766 2.740108 5.624282 41 H 3.368893 5.262539 4.235274 3.170663 4.520358 42 H 3.389605 7.961214 4.837410 6.929718 6.060476 43 H 2.135752 7.984414 4.096575 6.552621 4.572644 44 H 2.806450 5.153990 2.676928 3.641784 2.557000 45 H 4.104403 4.599012 3.786427 2.555020 3.024796 46 H 4.246086 7.405780 6.245007 2.639541 3.062179 47 H 4.424393 8.587176 6.821986 3.871032 2.512282 48 H 3.062547 7.870447 5.725242 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763447 4.299944 4.958046 2.472607 0.000000 41 H 8.202834 8.801705 10.082846 7.316268 5.416259 42 H 11.087530 12.242301 13.914813 11.558840 9.475849 43 H 9.723424 11.167102 13.133734 11.532087 9.223457 44 H 6.023897 7.103674 9.055068 8.290358 6.096564 45 H 4.826076 5.525859 7.338633 6.660656 4.587136 46 H 5.803142 6.868303 8.444937 6.372317 4.036974 47 H 5.371102 6.958238 8.858595 7.544079 5.157598 48 H 6.700431 8.105745 9.917381 8.081592 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194341 6.082806 1.772396 0.000000 46 H 3.490521 6.393228 6.056353 4.762131 4.403987 47 H 4.891514 6.870274 5.982082 4.903901 4.822649 48 H 3.550609 5.129081 4.542023 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601872127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000041 -0.000006 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000098 0.000000642 0.000000263 2 9 0.000000283 0.000001064 0.000000645 3 9 -0.000000330 0.000000500 -0.000000033 4 8 -0.000000133 0.000000003 -0.000000072 5 7 0.000000617 -0.000000194 0.000000444 6 7 0.000000576 -0.000000504 0.000000174 7 7 0.000001003 -0.000000328 0.000000488 8 7 -0.000000209 -0.000000038 -0.000000114 9 7 -0.000000420 -0.000002067 -0.000001092 10 6 0.000000793 -0.000000726 0.000000350 11 6 0.000000837 -0.000000145 0.000000662 12 6 0.000000481 0.000000170 0.000000410 13 6 0.000000087 0.000000366 0.000000190 14 6 -0.000000148 0.000000613 0.000000103 15 6 -0.000000546 0.000000764 -0.000000115 16 6 -0.000000007 0.000000316 0.000000157 17 6 -0.000000033 0.000000170 0.000000033 18 6 -0.000000168 -0.000000081 -0.000000275 19 6 -0.000000567 -0.000001601 -0.000001098 20 6 -0.000000222 -0.000000516 -0.000000378 21 6 -0.000000078 -0.000000723 -0.000000293 22 6 -0.000000073 -0.000001173 -0.000000587 23 6 -0.000000256 -0.000001369 -0.000000685 24 6 -0.000000456 -0.000001119 -0.000000642 25 6 -0.000000333 -0.000000759 -0.000000586 26 6 0.000000007 0.000000554 0.000000239 27 6 -0.000000134 0.000000431 0.000000048 28 6 -0.000000151 0.000000626 0.000000113 29 6 -0.000000054 0.000000979 0.000000369 30 6 0.000000144 0.000001116 0.000000514 31 6 0.000000187 0.000000923 0.000000451 32 1 0.000000901 -0.000001008 0.000000257 33 1 0.000000809 0.000000253 0.000000660 34 1 -0.000000170 -0.000000093 -0.000000180 35 1 -0.000000029 0.000000877 0.000000317 36 1 -0.000000028 0.000000138 0.000000031 37 1 0.000000020 -0.000000577 -0.000000192 38 1 -0.000000089 -0.000001263 -0.000000562 39 1 -0.000000600 -0.000001268 -0.000000934 40 1 -0.000000476 -0.000000575 -0.000000570 41 1 -0.000000243 0.000000160 -0.000000123 42 1 -0.000000047 0.000001137 0.000000412 43 1 0.000000245 0.000001392 0.000000724 44 1 0.000000584 0.000000432 0.000000574 45 1 0.000000454 0.000000009 0.000000333 46 1 -0.000000682 0.000000537 -0.000000286 47 1 -0.000000681 0.000000977 -0.000000112 48 1 -0.000000568 0.000000976 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 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 0.000000209 RMS 0.000000029 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= 2.55D-11 DEPred=-7.75D-12 R=-3.28D+00 Trust test=-3.28D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00177 0.00295 0.00324 0.00413 0.00665 Eigenvalues --- 0.00809 0.00963 0.01130 0.01409 0.01638 Eigenvalues --- 0.01807 0.01926 0.02050 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02275 0.02297 0.02423 Eigenvalues --- 0.02500 0.02530 0.03238 0.04661 0.04691 Eigenvalues --- 0.04913 0.05144 0.05481 0.05553 0.05596 Eigenvalues --- 0.05799 0.05982 0.06746 0.06894 0.07351 Eigenvalues --- 0.07445 0.08524 0.08589 0.09844 0.12773 Eigenvalues --- 0.15101 0.15610 0.15787 0.15861 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16018 0.16083 0.16179 0.16896 0.18425 Eigenvalues --- 0.19001 0.19347 0.20891 0.22019 0.22113 Eigenvalues --- 0.22407 0.22962 0.23286 0.23420 0.23992 Eigenvalues --- 0.24441 0.24653 0.24859 0.24944 0.25014 Eigenvalues --- 0.25175 0.25333 0.25813 0.26121 0.27358 Eigenvalues --- 0.27828 0.29579 0.29808 0.30626 0.31463 Eigenvalues --- 0.32986 0.33693 0.34427 0.34505 0.34511 Eigenvalues --- 0.34605 0.34696 0.34797 0.35339 0.35419 Eigenvalues --- 0.35427 0.35470 0.35496 0.35496 0.35673 Eigenvalues --- 0.35827 0.35971 0.36100 0.36641 0.36982 Eigenvalues --- 0.40079 0.40318 0.41088 0.42082 0.42461 Eigenvalues --- 0.43017 0.44665 0.45513 0.46057 0.46742 Eigenvalues --- 0.46862 0.46975 0.47603 0.47785 0.48082 Eigenvalues --- 0.48352 0.49205 0.49508 0.50986 0.51566 Eigenvalues --- 0.52605 0.53954 0.54385 0.56545 0.59606 Eigenvalues --- 0.63343 0.67831 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.34271430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77108741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 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0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.171846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964479 7.976632 6.695399 2 9 0 -1.994765 10.815125 2.800203 3 9 0 2.386999 9.360144 -0.036055 4 8 0 1.081040 8.426403 4.479614 5 7 0 1.111819 11.204088 5.090513 6 7 0 2.122451 10.931611 5.940773 7 7 0 2.691244 12.623091 4.552807 8 7 0 -0.489713 7.380872 6.490458 9 7 0 3.765512 4.212357 11.970397 10 6 0 3.042670 11.807319 5.578962 11 6 0 1.467951 12.209528 4.271970 12 6 0 -0.110355 10.433937 5.116185 13 6 0 -0.055255 9.193687 4.184245 14 6 0 -1.352893 8.342843 4.379040 15 6 0 -1.366120 7.118933 3.456161 16 6 0 -1.476017 7.894203 5.808480 17 6 0 -2.183957 7.277375 8.050524 18 6 0 -0.864686 7.031806 7.769193 19 6 0 2.980417 4.692433 11.260112 20 6 0 0.122880 6.437198 8.679388 21 6 0 -0.115392 6.360281 10.059257 22 6 0 0.815454 5.786632 10.908692 23 6 0 2.015175 5.282139 10.387288 24 6 0 2.268704 5.360197 9.011602 25 6 0 1.328073 5.933208 8.170887 26 6 0 0.068979 9.646646 2.734863 27 6 0 1.185380 9.289436 1.978299 28 6 0 1.299922 9.719914 0.665794 29 6 0 0.336114 10.505718 0.054411 30 6 0 -0.782376 10.869059 0.796872 31 6 0 -0.895019 10.438596 2.108451 32 1 0 4.000052 11.862276 6.079867 33 1 0 0.813317 12.606017 3.508320 34 1 0 0.898012 7.979863 5.329457 35 1 0 -2.211511 8.977298 4.142468 36 1 0 -2.733952 7.070028 8.957320 37 1 0 -1.029288 6.766942 10.479611 38 1 0 0.623725 5.734095 11.974936 39 1 0 3.197100 4.969583 8.608862 40 1 0 1.518939 5.987342 7.104959 41 1 0 1.958309 8.675430 2.423418 42 1 0 0.459682 10.823429 -0.974747 43 1 0 -1.569169 11.481936 0.371096 44 1 0 -0.941534 11.084427 4.839185 45 1 0 -0.251352 10.109640 6.148700 46 1 0 -0.485222 6.498884 3.638154 47 1 0 -2.260573 6.517137 3.635756 48 1 0 -1.365651 7.427271 2.407819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916293 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634460 4.241108 4.792564 0.000000 5 N 5.441354 3.879134 5.595347 2.844236 0.000000 6 N 5.931123 5.179597 6.185626 3.081492 1.348542 7 N 7.626762 5.319685 5.638886 4.495587 2.190270 8 N 2.553703 5.260918 7.401916 2.757515 4.375126 9 N 9.342813 12.683446 13.136016 9.004244 10.161653 10 C 7.211549 5.837954 6.160112 4.060437 2.081023 11 C 6.590664 4.012589 5.246209 3.808523 1.344526 12 C 4.083906 3.009997 5.825408 2.419676 1.444818 13 C 4.031216 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002816 5.874926 2.437443 3.842879 15 C 3.712555 3.806220 5.595043 2.957284 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262360 17 C 1.713050 6.333825 9.519681 4.973114 5.919703 18 C 2.540641 6.346766 8.770206 4.068424 5.337587 19 C 8.183175 11.567621 12.236955 7.970277 9.162820 20 C 3.979681 7.629908 9.467249 4.744798 6.048245 21 C 4.695256 8.721900 10.824808 6.068997 7.046767 22 C 6.069253 9.946390 11.620122 6.954996 7.955368 23 C 6.759237 10.210651 11.198859 6.757189 7.996333 24 C 6.292593 9.301338 9.893112 5.599203 7.131927 25 C 4.977816 7.982394 8.956512 4.461226 6.108817 26 C 5.260862 2.372478 3.623988 2.357418 3.010353 27 C 6.418397 3.621682 2.346596 2.648073 3.654747 28 C 7.588168 4.075556 1.343042 4.033151 4.670792 29 C 7.835363 3.614983 2.350884 4.945796 5.143128 30 C 6.922452 2.342249 3.607704 4.795986 4.704846 31 C 5.602145 1.352677 4.066154 3.684582 3.675060 32 H 7.998863 6.913072 6.801992 4.784000 3.123128 33 H 6.772033 3.405004 5.057149 4.299333 2.134911 34 H 4.096907 4.775353 5.736809 0.977307 3.240129 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447725 7.244462 10.599507 6.036867 6.843434 37 H 4.419114 8.734600 11.356713 6.573222 7.301710 38 H 6.765921 10.809675 12.669699 7.977312 8.806494 39 H 7.118197 9.739936 9.729742 5.786018 7.456288 40 H 4.921997 7.361015 7.945024 3.610154 5.606976 41 H 6.555302 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112083 43 H 7.364160 2.554668 4.507664 5.765397 5.434868 44 H 4.146833 2.310686 6.149817 3.359343 2.072134 45 H 3.494233 3.840525 6.765636 2.719265 2.043480 46 H 4.204426 4.648743 5.471405 2.622320 5.176758 47 H 3.462229 4.386514 6.569994 3.940022 5.954566 48 H 4.608839 3.468040 4.877592 3.358110 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442218 6.430695 0.000000 9 N 9.176295 11.265662 7.627330 0.000000 10 C 1.320823 1.357194 5.736025 9.952709 0.000000 11 C 2.201441 1.321495 5.663042 11.335753 2.085602 12 C 2.431676 3.599826 3.369531 10.035468 3.470145 13 C 3.293657 4.409071 2.965412 10.001804 4.286425 14 C 4.606381 5.891160 2.475592 10.044286 5.723930 15 C 5.734103 6.925358 3.169173 10.357318 6.776774 16 C 4.710874 6.426910 1.304377 8.888129 5.981947 17 C 6.029067 8.036062 2.305424 7.756024 7.344838 18 C 5.241621 7.365613 1.377539 6.858436 6.547524 19 C 8.243714 10.390712 6.482214 1.162477 9.104996 20 C 5.630102 7.867048 2.461139 5.389751 6.853906 21 C 6.547283 8.798920 3.730690 4.829849 7.727654 22 C 7.270439 9.521189 4.875024 3.508333 8.343572 23 C 7.190239 9.401479 5.085707 2.591206 8.170295 24 C 6.363335 8.532820 4.248312 3.508909 7.344892 25 C 5.530685 7.726789 2.867737 4.831016 6.645532 26 C 4.018177 4.363533 4.421579 11.335385 4.647606 27 C 4.390449 4.473139 5.177656 11.501123 4.770119 28 C 5.474502 5.047087 6.526916 12.814304 5.615483 29 C 6.166170 5.501407 7.202038 13.905319 6.288106 30 C 5.907763 5.408301 6.683564 13.778340 6.195134 31 C 4.902539 4.858825 5.358725 12.559641 5.424319 32 H 2.100207 2.150286 6.356851 9.657879 1.081900 33 H 3.230216 2.148920 6.155743 12.279078 3.145710 34 H 3.253579 5.037701 1.905910 8.155903 4.394455 35 H 5.082959 6.123495 3.320575 10.941021 6.138318 36 H 6.898987 8.925749 3.349424 7.712843 8.199060 37 H 6.919464 9.124903 4.072025 5.633690 8.124199 38 H 8.103794 10.335420 5.833619 3.490922 9.145700 39 H 6.619619 8.676616 4.888204 3.492335 7.480561 40 H 5.115209 7.205619 2.520758 5.645365 6.206655 41 H 4.181995 4.544834 4.920315 10.692512 4.576245 42 H 7.113433 6.226757 8.275375 14.906762 7.112732 43 H 6.704642 6.077833 7.445169 14.691813 6.963964 44 H 3.259579 3.955576 4.080093 10.965209 4.116275 45 H 2.520677 4.186070 2.760396 9.208979 3.749306 46 H 5.634810 6.959342 2.985559 9.629290 6.662750 47 H 6.634123 7.914806 3.468618 10.540017 7.738634 48 H 6.076926 6.932238 4.175807 11.318455 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379814 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965562 2.519001 1.503242 2.479219 17 C 7.206943 4.782683 4.811625 3.912248 4.669275 18 C 6.669375 4.379721 4.263890 3.667465 4.342956 19 C 10.374410 8.959106 8.918771 8.913597 9.256453 20 C 7.386091 5.359547 5.276010 4.929745 5.473937 21 C 8.379341 6.405362 6.522850 6.142217 6.763190 22 C 9.258802 7.483830 7.588435 7.339776 7.878738 23 C 9.256634 7.670946 7.620014 7.537295 7.927640 24 C 8.367714 6.824736 6.587853 6.593388 6.867897 25 C 7.390081 5.626441 5.332695 5.231828 5.558170 26 C 3.299724 2.514494 1.523586 2.534747 2.994848 27 C 3.723938 3.582616 2.532694 3.619727 3.661326 28 C 4.385307 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093115 30 C 4.351682 4.392882 3.848360 4.420315 4.634223 31 C 3.660689 3.108405 2.562016 3.123684 3.613644 32 H 3.130592 4.456936 5.211551 6.628215 7.627512 33 H 1.081162 2.855930 3.585427 4.860584 5.904300 34 H 4.396950 2.661722 1.921873 2.470145 3.062144 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125450 5.740510 5.870910 4.948538 5.668871 37 H 8.625122 6.561831 6.816851 6.309132 7.040326 38 H 10.098496 8.346847 8.551295 8.271047 8.857019 39 H 8.614835 7.279918 6.928066 7.069138 7.210617 40 H 6.836960 5.136344 4.614034 4.607216 4.787253 41 H 4.018387 3.823964 2.724617 3.859938 3.813275 42 H 5.519594 6.129934 5.434742 6.172663 6.057209 43 H 4.997030 5.073688 4.697672 5.095517 5.347396 44 H 2.719044 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176351 2.732519 4.175739 46 H 6.068612 4.220158 2.782993 2.168398 1.092503 47 H 6.834470 4.707062 3.511152 2.170152 1.092914 48 H 5.862963 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158051 3.762396 2.485250 3.716594 1.401810 26 C 3.860725 6.240627 5.749226 10.281078 6.755801 27 C 4.868264 7.229988 6.544777 10.512214 7.359943 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983918 8.545633 12.897843 9.538793 30 C 5.869168 8.214627 7.958929 12.719619 9.088177 31 C 4.527882 6.852949 6.606901 11.479995 7.760446 32 H 6.768057 7.946494 7.060661 8.904002 7.156916 33 H 5.721275 7.616410 7.214053 11.287667 8.079046 34 H 2.423389 4.170878 3.155666 7.093397 3.768645 35 H 2.118878 4.261854 4.330359 9.796787 5.699573 36 H 3.489534 1.080632 2.215234 6.603773 2.939253 37 H 4.825945 2.737565 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673954 3.406733 39 H 6.183329 5.881616 4.632053 2.674488 3.407300 40 H 3.779781 4.033574 2.685849 4.591078 2.151785 41 H 4.885034 7.125815 6.264831 9.746595 6.893159 42 H 7.638028 10.050813 9.622205 13.915279 10.609184 43 H 6.515033 8.776668 8.662089 13.614945 9.866110 44 H 3.376794 5.133221 5.001458 9.872567 6.121836 45 H 2.554157 3.920921 3.532030 8.118928 4.475630 46 H 2.763857 4.791738 4.182521 8.565522 5.078153 47 H 2.689344 4.480403 4.393027 9.430181 5.579020 48 H 3.434342 5.703702 5.399230 10.233804 6.521392 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070194 9.021984 7.912641 6.702633 27 C 8.693321 9.599917 9.351902 8.128951 7.045052 28 C 10.076081 10.982823 10.710410 9.465632 8.406329 29 C 10.839071 11.845462 11.699289 10.509166 9.368512 30 C 10.323068 11.429481 11.446224 10.350770 9.121004 31 C 8.969715 10.100037 10.178281 9.135249 7.873613 32 H 7.940049 8.388842 8.111215 7.339596 6.831228 33 H 9.098709 10.063277 10.119479 9.214455 8.156647 34 H 5.101083 5.995411 5.840156 4.722249 3.528098 35 H 6.800800 8.069985 8.397430 7.540836 6.166303 36 H 2.928287 4.248911 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244160 9.036102 8.656839 7.381821 6.399248 42 H 11.916360 12.911701 12.736611 11.525911 10.407256 43 H 11.054649 12.213265 12.312964 11.263360 10.000956 44 H 7.088668 8.245760 8.555121 7.776985 6.541132 45 H 5.419284 6.517975 6.812307 6.091313 4.901674 46 H 6.433238 7.420229 7.299538 6.144482 4.914641 47 H 6.774051 7.930396 8.086434 7.124084 5.812639 48 H 7.825990 8.928257 8.927681 7.816091 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617063 5.600424 6.418147 7.181282 7.195008 33 H 3.148039 3.671391 4.079991 4.070438 3.593774 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762248 4.039793 4.996890 5.053580 4.100512 36 H 7.294816 8.306242 9.593927 10.024523 9.210548 37 H 8.335466 9.140023 10.509818 11.159192 10.518734 38 H 10.049614 10.624907 12.010025 12.843287 12.381199 39 H 8.134121 8.165324 9.447607 10.583604 10.567272 40 H 5.881380 6.107186 7.446000 8.457247 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651466 4.732515 5.438063 5.221074 47 H 4.004029 4.723071 5.635210 5.956308 5.402181 48 H 2.662846 3.187460 3.923793 4.232183 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025823 4.972426 0.000000 35 H 2.829447 7.117593 4.766480 3.474615 0.000000 36 H 7.850855 8.751696 8.539431 5.213477 5.205134 37 H 9.141957 8.403239 9.278410 5.631141 6.814888 38 H 11.035689 9.149100 10.906092 7.020050 8.938930 39 H 9.429257 7.385781 9.487523 5.010199 8.078584 40 H 7.113786 6.459225 7.565751 2.740092 5.624273 41 H 3.368893 5.262539 4.235272 3.170663 4.520360 42 H 3.389605 7.961219 4.837413 6.929717 6.060475 43 H 2.135752 7.984419 4.096580 6.552620 4.572642 44 H 2.806451 5.153990 2.676928 3.641786 2.557000 45 H 4.104404 4.599012 3.786427 2.555023 3.024795 46 H 4.246087 7.405783 6.245009 2.639534 3.062179 47 H 4.424392 8.587178 6.821987 3.871027 2.512281 48 H 3.062547 7.870450 5.725244 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301639 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801721 10.082859 7.316258 5.416243 42 H 11.087527 12.242321 13.914831 11.558829 9.475833 43 H 9.723419 11.167126 13.133756 11.532079 9.223442 44 H 6.023885 7.103715 9.055110 8.290360 6.096551 45 H 4.826063 5.525903 7.338677 6.660661 4.587124 46 H 5.803147 6.868289 8.444916 6.372299 4.036964 47 H 5.371109 6.958219 8.858569 7.544064 5.157593 48 H 6.700435 8.105738 9.917368 8.081576 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393229 6.056353 4.762131 4.403986 47 H 4.891519 6.870275 5.982079 4.903901 4.822648 48 H 3.550613 5.129082 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596885689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000000541 0.000000185 2 9 0.000000359 0.000001060 0.000000621 3 9 -0.000000303 0.000000483 -0.000000068 4 8 -0.000000070 -0.000000004 -0.000000208 5 7 0.000000562 -0.000000104 0.000000354 6 7 0.000000748 -0.000000502 0.000000388 7 7 0.000000904 -0.000000512 0.000000552 8 7 -0.000000196 0.000000087 -0.000000198 9 7 -0.000000474 -0.000002007 -0.000001142 10 6 0.000000838 -0.000000696 0.000000284 11 6 0.000000820 0.000000010 0.000000570 12 6 0.000000450 0.000000115 0.000000348 13 6 -0.000000003 0.000000388 0.000000111 14 6 -0.000000155 0.000000599 0.000000175 15 6 -0.000000536 0.000000807 -0.000000052 16 6 -0.000000223 0.000000419 -0.000000029 17 6 -0.000000097 0.000000166 -0.000000048 18 6 -0.000000135 -0.000000192 0.000000049 19 6 -0.000000249 -0.000001817 -0.000000818 20 6 -0.000000197 -0.000000539 -0.000000351 21 6 -0.000000130 -0.000000718 -0.000000420 22 6 -0.000000183 -0.000001073 -0.000000534 23 6 -0.000000392 -0.000001273 -0.000000777 24 6 -0.000000470 -0.000001128 -0.000000861 25 6 -0.000000410 -0.000000737 -0.000000546 26 6 0.000000026 0.000000567 0.000000218 27 6 -0.000000141 0.000000405 0.000000057 28 6 -0.000000193 0.000000626 0.000000170 29 6 0.000000012 0.000000998 0.000000340 30 6 0.000000127 0.000001127 0.000000562 31 6 0.000000084 0.000000925 0.000000489 32 1 0.000000874 -0.000001036 0.000000243 33 1 0.000000813 0.000000241 0.000000699 34 1 -0.000000137 -0.000000186 -0.000000021 35 1 0.000000006 0.000000880 0.000000332 36 1 -0.000000007 0.000000118 0.000000042 37 1 0.000000064 -0.000000560 -0.000000188 38 1 -0.000000055 -0.000001247 -0.000000512 39 1 -0.000000574 -0.000001295 -0.000000912 40 1 -0.000000480 -0.000000606 -0.000000590 41 1 -0.000000264 0.000000140 -0.000000134 42 1 -0.000000046 0.000001139 0.000000402 43 1 0.000000246 0.000001406 0.000000720 44 1 0.000000570 0.000000441 0.000000581 45 1 0.000000472 0.000000043 0.000000371 46 1 -0.000000678 0.000000538 -0.000000295 47 1 -0.000000676 0.000000973 -0.000000122 48 1 -0.000000565 0.000000989 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 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 0.000000176 RMS 0.000000030 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= -3.41D-11 DEPred=-7.17D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00181 0.00293 0.00324 0.00412 0.00663 Eigenvalues --- 0.00813 0.00961 0.01134 0.01408 0.01639 Eigenvalues --- 0.01808 0.01927 0.02054 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02258 0.02263 0.02276 0.02297 0.02423 Eigenvalues --- 0.02499 0.02533 0.03237 0.04658 0.04690 Eigenvalues --- 0.04913 0.05145 0.05482 0.05554 0.05597 Eigenvalues --- 0.05819 0.05985 0.06744 0.06890 0.07351 Eigenvalues --- 0.07444 0.08527 0.08590 0.09852 0.12776 Eigenvalues --- 0.15123 0.15605 0.15792 0.15864 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16178 0.16916 0.18424 Eigenvalues --- 0.18986 0.19360 0.20899 0.22021 0.22146 Eigenvalues --- 0.22438 0.22963 0.23282 0.23422 0.23990 Eigenvalues --- 0.24432 0.24661 0.24862 0.24945 0.25014 Eigenvalues --- 0.25175 0.25325 0.25814 0.26129 0.27339 Eigenvalues --- 0.27824 0.29578 0.29799 0.30612 0.31469 Eigenvalues --- 0.32988 0.33690 0.34430 0.34505 0.34512 Eigenvalues --- 0.34605 0.34695 0.34797 0.35339 0.35419 Eigenvalues --- 0.35428 0.35468 0.35495 0.35496 0.35673 Eigenvalues --- 0.35826 0.35971 0.36103 0.36640 0.36979 Eigenvalues --- 0.40071 0.40301 0.41133 0.42097 0.42459 Eigenvalues --- 0.43021 0.44661 0.45516 0.46065 0.46740 Eigenvalues --- 0.46860 0.46973 0.47604 0.47776 0.48082 Eigenvalues --- 0.48346 0.49176 0.49510 0.51036 0.51594 Eigenvalues --- 0.52609 0.53963 0.54394 0.56545 0.59600 Eigenvalues --- 0.63319 0.67814 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.53250740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80641997D-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 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 0.00000 -0.00001 -0.00001 1.27960 D6 -0.82507 -0.00000 0.00000 -0.00001 -0.00001 -0.82508 D7 -2.92436 -0.00000 0.00000 -0.00001 -0.00001 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 0.00000 0.00000 0.00000 0.00000 -1.56081 D15 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 D16 0.53667 0.00000 0.00000 0.00000 0.00000 0.53667 D17 1.54077 0.00000 0.00000 0.00000 0.00000 1.54077 D18 -0.60481 0.00000 0.00000 0.00000 0.00000 -0.60480 D19 -2.64493 0.00000 0.00000 0.00000 0.00000 -2.64493 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 0.00000 0.00000 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0.00000 0.00000 3.13966 D85 0.00619 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11741 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.492393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976597 6.695384 2 9 0 -1.994763 10.815133 2.800211 3 9 0 2.386996 9.360153 -0.036056 4 8 0 1.081036 8.426392 4.479608 5 7 0 1.111821 11.204074 5.090522 6 7 0 2.122455 10.931589 5.940779 7 7 0 2.691251 12.623076 4.552822 8 7 0 -0.489716 7.380868 6.490452 9 7 0 3.765525 4.212403 11.970408 10 6 0 3.042675 11.807296 5.578971 11 6 0 1.467955 12.209518 4.271986 12 6 0 -0.110354 10.433925 5.116190 13 6 0 -0.055257 9.193681 4.184244 14 6 0 -1.352897 8.342839 4.379034 15 6 0 -1.366126 7.118934 3.456148 16 6 0 -1.476023 7.894190 5.808471 17 6 0 -2.183966 7.277344 8.050510 18 6 0 -0.864691 7.031794 7.769184 19 6 0 2.980426 4.692468 11.260119 20 6 0 0.122879 6.437197 8.679383 21 6 0 -0.115381 6.360313 10.059256 22 6 0 0.815468 5.786676 10.908695 23 6 0 2.015180 5.282162 10.387290 24 6 0 2.268697 5.360188 9.011600 25 6 0 1.328064 5.933188 8.170881 26 6 0 0.068978 9.646648 2.734864 27 6 0 1.185377 9.289437 1.978298 28 6 0 1.299921 9.719923 0.665795 29 6 0 0.336115 10.505735 0.054417 30 6 0 -0.782373 10.869076 0.796881 31 6 0 -0.895018 10.438605 2.108457 32 1 0 4.000059 11.862246 6.079874 33 1 0 0.813321 12.606015 3.508340 34 1 0 0.898009 7.979853 5.329452 35 1 0 -2.211514 8.977297 4.142466 36 1 0 -2.733962 7.069986 8.957302 37 1 0 -1.029270 6.766993 10.479608 38 1 0 0.623749 5.734165 11.974942 39 1 0 3.197087 4.969558 8.608861 40 1 0 1.518920 5.987298 7.104951 41 1 0 1.958303 8.675426 2.423413 42 1 0 0.459684 10.823451 -0.974738 43 1 0 -1.569164 11.481958 0.371109 44 1 0 -0.941531 11.084419 4.839194 45 1 0 -0.251352 10.109624 6.148704 46 1 0 -0.485230 6.498883 3.638136 47 1 0 -2.260581 6.517138 3.635739 48 1 0 -1.365658 7.427279 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441370 3.879132 5.595348 2.844236 0.000000 6 N 5.931140 5.179595 6.185624 3.081490 1.348542 7 N 7.626778 5.319683 5.638886 4.495587 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375114 9 N 9.342812 12.683432 13.136013 9.004236 10.161616 10 C 7.211565 5.837951 6.160110 4.060436 2.081023 11 C 6.590679 4.012586 5.246212 3.808524 1.344526 12 C 4.083921 3.009996 5.825408 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806221 5.595040 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262361 17 C 1.713050 6.333828 9.519681 4.973116 5.919708 18 C 2.540641 6.346764 8.770205 4.068423 5.337579 19 C 8.183174 11.567608 12.236952 7.970269 9.162784 20 C 3.979680 7.629901 9.467248 4.744794 6.048226 21 C 4.695256 8.721882 10.824798 6.068984 7.046727 22 C 6.069253 9.946371 11.620113 6.954983 7.955323 23 C 6.759236 10.210640 11.198857 6.757182 7.996302 24 C 6.292591 9.301337 9.893119 5.599205 7.131916 25 C 4.977814 7.982397 8.956520 4.461231 6.108814 26 C 5.260866 2.372478 3.623988 2.357417 3.010353 27 C 6.418399 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922457 2.342249 3.607704 4.795986 4.704844 31 C 5.602151 1.352677 4.066154 3.684582 3.675059 32 H 7.998879 6.913069 6.801988 4.783998 3.123128 33 H 6.772047 3.405002 5.057155 4.299335 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240124 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447726 7.244467 10.599507 6.036869 6.843443 37 H 4.419115 8.734572 11.356696 6.573203 7.301658 38 H 6.765922 10.809650 12.669684 7.977294 8.806438 39 H 7.118196 9.739941 9.729757 5.786026 7.456288 40 H 4.921994 7.361029 7.945041 3.610173 5.606996 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112082 43 H 7.364166 2.554668 4.507664 5.765397 5.434865 44 H 4.146849 2.310685 6.149817 3.359343 2.072134 45 H 3.494250 3.840524 6.765636 2.719265 2.043480 46 H 4.204418 4.648744 5.471402 2.622319 5.176758 47 H 3.462215 4.386516 6.569991 3.940022 5.954566 48 H 4.608831 3.468041 4.877590 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430684 0.000000 9 N 9.176250 11.265614 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952657 0.000000 11 C 2.201441 1.321495 5.663032 11.335713 2.085602 12 C 2.431676 3.599826 3.369521 10.035441 3.470145 13 C 3.293656 4.409070 2.965407 10.001792 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925357 3.169181 10.357335 6.776773 16 C 4.710875 6.426911 1.304377 8.888129 5.981949 17 C 6.029073 8.036068 2.305424 7.756024 7.344845 18 C 5.241613 7.365605 1.377539 6.858436 6.547516 19 C 8.243671 10.390668 6.482214 1.162477 9.104949 20 C 5.630081 7.867028 2.461139 5.389751 6.853884 21 C 6.547238 8.798874 3.730686 4.829850 7.727606 22 C 7.270388 9.521137 4.875021 3.508333 8.343518 23 C 7.190201 9.401441 5.085707 2.591207 8.170254 24 C 6.363320 8.532807 4.248315 3.508909 7.344875 25 C 5.530680 7.726786 2.867742 4.831016 6.645527 26 C 4.018175 4.363532 4.421576 11.335375 4.647604 27 C 4.390448 4.473140 5.177654 11.501117 4.770117 28 C 5.474500 5.047086 6.526914 12.814299 5.615480 29 C 6.166167 5.501404 7.202037 13.905312 6.288102 30 C 5.907760 5.408297 6.683562 13.778330 6.195130 31 C 4.902537 4.858822 5.358722 12.559630 5.424316 32 H 2.100207 2.150286 6.356839 9.657820 1.081900 33 H 3.230217 2.148920 6.155734 12.279041 3.145710 34 H 3.253572 5.037696 1.905908 8.155895 4.394448 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.898998 8.925759 3.349423 7.712841 8.199071 37 H 6.919407 9.124843 4.072018 5.633691 8.124139 38 H 8.103731 10.335353 5.833615 3.490922 9.145631 39 H 6.619615 8.676615 4.888209 3.492334 7.480557 40 H 5.115229 7.205641 2.520767 5.645366 6.206676 41 H 4.181994 4.544836 4.920313 10.692508 4.576245 42 H 7.113430 6.226754 8.275374 14.906755 7.112728 43 H 6.704638 6.077829 7.445166 14.691802 6.963959 44 H 3.259579 3.955575 4.080083 10.965181 4.116275 45 H 2.520678 4.186070 2.760383 9.208949 3.749307 46 H 5.634808 6.959340 2.985569 9.629312 6.662748 47 H 6.634123 7.914806 3.468628 10.540041 7.738633 48 H 6.076924 6.932236 4.175813 11.318471 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206949 4.782688 4.811627 3.912249 4.669274 18 C 6.669367 4.379714 4.263887 3.667465 4.342962 19 C 10.374373 8.959080 8.918761 8.913598 9.256469 20 C 7.386073 5.359531 5.276003 4.929745 5.473947 21 C 8.379299 6.405329 6.522833 6.142212 6.763202 22 C 9.258756 7.483795 7.588418 7.339772 7.878752 23 C 9.256601 7.670922 7.620005 7.537296 7.927654 24 C 8.367703 6.824728 6.587852 6.593392 6.867910 25 C 7.390079 5.626439 5.332698 5.231833 5.558180 26 C 3.299725 2.514494 1.523586 2.534746 2.994847 27 C 3.723940 3.582616 2.532694 3.619726 3.661324 28 C 4.385309 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081932 4.350877 5.121835 5.093115 30 C 4.351680 4.392881 3.848360 4.420316 4.634224 31 C 3.660687 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081163 2.855930 3.585429 4.860585 5.904301 34 H 4.396947 2.661719 1.921873 2.470148 3.062149 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668868 37 H 8.625067 6.561787 6.816827 6.309123 7.040336 38 H 10.098436 8.346804 8.551273 8.271042 8.857034 39 H 8.614836 7.279919 6.928073 7.069145 7.210630 40 H 6.836981 5.136360 4.614050 4.607226 4.787260 41 H 4.018391 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057209 43 H 4.997027 5.073686 4.697672 5.095518 5.347398 44 H 2.719044 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068612 4.220158 2.782992 2.168397 1.092503 47 H 6.834470 4.707062 3.511152 2.170152 1.092914 48 H 5.862963 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281069 6.755796 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122605 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983920 8.545632 12.897837 9.538790 30 C 5.869169 8.214629 7.958927 12.719611 9.088172 31 C 4.527883 6.852952 6.606899 11.479985 7.760441 32 H 6.768058 7.946502 7.060653 8.903949 7.156893 33 H 5.721276 7.616415 7.214046 11.287633 8.079030 34 H 2.423392 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622204 13.915273 10.609181 43 H 6.515034 8.776671 8.662087 13.614935 9.866105 44 H 3.376795 5.133226 5.001451 9.872541 6.121821 45 H 2.554159 3.920927 3.532022 8.118899 4.475612 46 H 2.763857 4.791737 4.182528 8.565543 5.078166 47 H 2.689343 4.480400 4.393034 9.430204 5.579034 48 H 3.434342 5.703701 5.399235 10.233819 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070179 9.021976 7.912643 6.702638 27 C 8.693309 9.599904 9.351897 8.128956 7.045059 28 C 10.076069 10.982811 10.710405 9.465637 8.406335 29 C 10.839057 11.845449 11.699283 10.509170 9.368518 30 C 10.323052 11.429466 11.446216 10.350773 9.121010 31 C 8.969699 10.100020 10.178272 9.135250 7.873618 32 H 7.940000 8.388783 8.111170 7.339577 6.831222 33 H 9.098670 10.063233 10.119449 9.214446 8.156646 34 H 5.101070 5.995398 5.840149 4.722250 3.528102 35 H 6.800793 8.069978 8.397428 7.540838 6.166307 36 H 2.928293 4.248915 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036092 8.656836 7.381826 6.399254 42 H 11.916347 12.911688 12.736606 11.525916 10.407263 43 H 11.054633 12.213248 12.312955 11.263362 10.000961 44 H 7.088635 8.245725 8.555097 7.776976 6.541130 45 H 5.419247 6.517937 6.812280 6.091302 4.901670 46 H 6.433254 7.420248 7.299557 6.144498 4.914654 47 H 6.774072 7.930419 8.086455 7.124099 5.812649 48 H 7.825999 8.928269 8.927695 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617061 5.600421 6.418142 7.181277 7.195003 33 H 3.148042 3.671396 4.079996 4.070440 3.593773 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335443 9.140003 10.509798 11.159170 10.518710 38 H 10.049593 10.624889 12.010008 12.843268 12.381177 39 H 8.134130 8.165335 9.447619 10.583616 10.567282 40 H 5.881397 6.107204 7.446018 8.457265 8.301774 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321366 3.651463 4.732513 5.438062 5.221074 47 H 4.004029 4.723068 5.635208 5.956307 5.402182 48 H 2.662845 3.187458 3.923791 4.232183 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462251 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431164 5.025816 4.972424 0.000000 35 H 2.829447 7.117592 4.766480 3.474617 0.000000 36 H 7.850859 8.751707 8.539439 5.213479 5.205135 37 H 9.141932 8.403179 9.278357 5.631123 6.814875 38 H 11.035666 9.149026 10.906036 7.020034 8.938921 39 H 9.429265 7.385776 9.487526 5.010205 8.078590 40 H 7.113802 6.459245 7.565772 2.740110 5.624282 41 H 3.368893 5.262537 4.235279 3.170663 4.520358 42 H 3.389605 7.961213 4.837415 6.929718 6.060476 43 H 2.135752 7.984414 4.096578 6.552621 4.572644 44 H 2.806450 5.153991 2.676926 3.641784 2.557000 45 H 4.104403 4.599013 3.786426 2.555020 3.024796 46 H 4.246087 7.405780 6.245010 2.639540 3.062179 47 H 4.424393 8.587176 6.821988 3.871032 2.512282 48 H 3.062547 7.870447 5.725245 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202834 8.801703 10.082844 7.316270 5.416261 42 H 11.087529 12.242299 13.914811 11.558842 9.475850 43 H 9.723423 11.167100 13.133732 11.532088 9.223458 44 H 6.023893 7.103670 9.055066 8.290360 6.096566 45 H 4.826072 5.525855 7.338630 6.660659 4.587139 46 H 5.803143 6.868304 8.444937 6.372315 4.036972 47 H 5.371105 6.958240 8.858596 7.544077 5.157596 48 H 6.700432 8.105745 9.917381 8.081590 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393229 6.056353 4.762131 4.403986 47 H 4.891515 6.870275 5.982081 4.903901 4.822649 48 H 3.550610 5.129082 4.542023 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601866412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000045 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3628 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 -0.000000151 0.000000634 0.000000263 2 9 0.000000272 0.000001066 0.000000660 3 9 -0.000000322 0.000000490 -0.000000041 4 8 -0.000000147 -0.000000023 -0.000000039 5 7 0.000000697 -0.000000057 0.000000381 6 7 0.000000593 -0.000000553 0.000000248 7 7 0.000000908 -0.000000330 0.000000418 8 7 -0.000000239 -0.000000021 -0.000000059 9 7 -0.000000490 -0.000002025 -0.000001153 10 6 0.000000816 -0.000000769 0.000000418 11 6 0.000000754 -0.000000142 0.000000573 12 6 0.000000434 0.000000169 0.000000412 13 6 0.000000117 0.000000329 0.000000191 14 6 -0.000000151 0.000000587 0.000000067 15 6 -0.000000542 0.000000777 -0.000000127 16 6 0.000000084 0.000000349 0.000000213 17 6 -0.000000030 0.000000165 0.000000073 18 6 -0.000000121 -0.000000063 -0.000000403 19 6 -0.000000304 -0.000001758 -0.000000868 20 6 -0.000000228 -0.000000529 -0.000000369 21 6 -0.000000080 -0.000000724 -0.000000325 22 6 -0.000000212 -0.000001111 -0.000000539 23 6 -0.000000366 -0.000001306 -0.000000765 24 6 -0.000000423 -0.000001103 -0.000000782 25 6 -0.000000398 -0.000000716 -0.000000608 26 6 0.000000017 0.000000545 0.000000244 27 6 -0.000000154 0.000000438 0.000000066 28 6 -0.000000175 0.000000648 0.000000114 29 6 -0.000000043 0.000000967 0.000000365 30 6 0.000000146 0.000001127 0.000000504 31 6 0.000000227 0.000000903 0.000000454 32 1 0.000000917 -0.000001010 0.000000268 33 1 0.000000864 0.000000225 0.000000717 34 1 -0.000000175 -0.000000060 -0.000000218 35 1 -0.000000039 0.000000882 0.000000323 36 1 -0.000000048 0.000000127 0.000000023 37 1 0.000000035 -0.000000598 -0.000000187 38 1 -0.000000073 -0.000001280 -0.000000537 39 1 -0.000000559 -0.000001286 -0.000000926 40 1 -0.000000464 -0.000000586 -0.000000544 41 1 -0.000000254 0.000000160 -0.000000127 42 1 -0.000000050 0.000001138 0.000000414 43 1 0.000000244 0.000001397 0.000000719 44 1 0.000000593 0.000000428 0.000000596 45 1 0.000000455 0.000000013 0.000000325 46 1 -0.000000685 0.000000543 -0.000000286 47 1 -0.000000680 0.000000976 -0.000000113 48 1 -0.000000569 0.000000967 -0.000000033 ------------------------------------------------------------------- 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 0.000000150 RMS 0.000000032 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= 6.59D-11 DEPred=-7.49D-12 R=-8.80D+00 Trust test=-8.80D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00295 0.00324 0.00413 0.00669 Eigenvalues --- 0.00808 0.00961 0.01128 0.01410 0.01638 Eigenvalues --- 0.01807 0.01927 0.02050 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02257 0.02263 0.02275 0.02297 0.02423 Eigenvalues --- 0.02500 0.02532 0.03234 0.04661 0.04690 Eigenvalues --- 0.04871 0.05144 0.05482 0.05554 0.05596 Eigenvalues --- 0.05799 0.05976 0.06744 0.06894 0.07349 Eigenvalues --- 0.07446 0.08522 0.08586 0.09844 0.12775 Eigenvalues --- 0.15130 0.15611 0.15786 0.15860 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16018 0.16084 0.16180 0.16913 0.18403 Eigenvalues --- 0.19006 0.19350 0.20903 0.22015 0.22077 Eigenvalues --- 0.22391 0.22963 0.23290 0.23422 0.23992 Eigenvalues --- 0.24430 0.24647 0.24859 0.24944 0.25014 Eigenvalues --- 0.25171 0.25335 0.25814 0.26115 0.27360 Eigenvalues --- 0.27831 0.29574 0.29804 0.30630 0.31448 Eigenvalues --- 0.32990 0.33690 0.34419 0.34502 0.34505 Eigenvalues --- 0.34590 0.34693 0.34796 0.35338 0.35419 Eigenvalues --- 0.35428 0.35468 0.35495 0.35496 0.35673 Eigenvalues --- 0.35828 0.35971 0.36094 0.36638 0.36975 Eigenvalues --- 0.40056 0.40266 0.41139 0.42100 0.42460 Eigenvalues --- 0.43015 0.44646 0.45517 0.45984 0.46715 Eigenvalues --- 0.46870 0.46976 0.47606 0.47786 0.48081 Eigenvalues --- 0.48348 0.49177 0.49517 0.51003 0.51542 Eigenvalues --- 0.52609 0.53962 0.54395 0.56548 0.59608 Eigenvalues --- 0.63357 0.67684 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.01417516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80950762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.408370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976625 6.695397 2 9 0 -1.994765 10.815129 2.800205 3 9 0 2.386995 9.360140 -0.036057 4 8 0 1.081039 8.426403 4.479614 5 7 0 1.111822 11.204086 5.090513 6 7 0 2.122452 10.931610 5.940776 7 7 0 2.691253 12.623083 4.552804 8 7 0 -0.489713 7.380875 6.490459 9 7 0 3.765514 4.212365 11.970400 10 6 0 3.042674 11.807314 5.578963 11 6 0 1.467959 12.209522 4.271967 12 6 0 -0.110353 10.433938 5.116185 13 6 0 -0.055255 9.193688 4.184245 14 6 0 -1.352894 8.342845 4.379041 15 6 0 -1.366123 7.118936 3.456161 16 6 0 -1.476018 7.894203 5.808481 17 6 0 -2.183959 7.277367 8.050522 18 6 0 -0.864687 7.031804 7.769192 19 6 0 2.980419 4.692439 11.260114 20 6 0 0.122880 6.437198 8.679388 21 6 0 -0.115397 6.360272 10.059256 22 6 0 0.815450 5.786625 10.908692 23 6 0 2.015176 5.282144 10.387289 24 6 0 2.268709 5.360210 9.011604 25 6 0 1.328078 5.933219 8.170889 26 6 0 0.068978 9.646647 2.734863 27 6 0 1.185377 9.289434 1.978298 28 6 0 1.299919 9.719912 0.665792 29 6 0 0.336111 10.505718 0.054410 30 6 0 -0.782377 10.869061 0.796872 31 6 0 -0.895019 10.438598 2.108452 32 1 0 4.000055 11.862270 6.079870 33 1 0 0.813327 12.606010 3.508314 34 1 0 0.898011 7.979864 5.329457 35 1 0 -2.211512 8.977301 4.142470 36 1 0 -2.733955 7.070016 8.957316 37 1 0 -1.029298 6.766925 10.479608 38 1 0 0.623717 5.734082 11.974935 39 1 0 3.197109 4.969604 8.608866 40 1 0 1.518948 5.987358 7.104962 41 1 0 1.958305 8.675427 2.423416 42 1 0 0.459679 10.823428 -0.974747 43 1 0 -1.569169 11.481939 0.371098 44 1 0 -0.941531 11.084429 4.839186 45 1 0 -0.251351 10.109641 6.148700 46 1 0 -0.485226 6.498886 3.638152 47 1 0 -2.260577 6.517140 3.635757 48 1 0 -1.365656 7.427275 2.407819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879134 5.595348 2.844234 0.000000 6 N 5.931129 5.179598 6.185632 3.081493 1.348542 7 N 7.626769 5.319686 5.638885 4.495583 2.190270 8 N 2.553703 5.260918 7.401915 2.757515 4.375123 9 N 9.342813 12.683445 13.136017 9.004244 10.161649 10 C 7.211555 5.837955 6.160116 4.060436 2.081023 11 C 6.590672 4.012589 5.246206 3.808518 1.344526 12 C 4.083913 3.009996 5.825409 2.419676 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002816 5.874925 2.437443 3.842879 15 C 3.712551 3.806220 5.595041 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333828 9.519681 4.973116 5.919709 18 C 2.540641 6.346767 8.770205 4.068425 5.337588 19 C 8.183175 11.567621 12.236955 7.970277 9.162815 20 C 3.979681 7.629908 9.467249 4.744798 6.048244 21 C 4.695255 8.721903 10.824810 6.069000 7.046773 22 C 6.069253 9.946392 11.620125 6.954999 7.955371 23 C 6.759237 10.210651 11.198859 6.757189 7.996330 24 C 6.292593 9.301335 9.893110 5.599200 7.131917 25 C 4.977816 7.982392 8.956509 4.461223 6.108807 26 C 5.260863 2.372478 3.623988 2.357418 3.010353 27 C 6.418397 3.621681 2.346596 2.648073 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835365 3.614983 2.350884 4.945796 5.143129 30 C 6.922454 2.342249 3.607704 4.795986 4.704846 31 C 5.602148 1.352677 4.066154 3.684582 3.675061 32 H 7.998868 6.913073 6.801999 4.784000 3.123128 33 H 6.772042 3.405005 5.057140 4.299327 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240126 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244466 10.599507 6.036868 6.843442 37 H 4.419113 8.734604 11.356718 6.573228 7.301722 38 H 6.765920 10.809678 12.669703 7.977316 8.806501 39 H 7.118198 9.739932 9.729738 5.786012 7.456273 40 H 4.921998 7.361010 7.945018 3.610146 5.606961 41 H 6.555301 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112084 43 H 7.364163 2.554668 4.507664 5.765398 5.434868 44 H 4.146842 2.310686 6.149817 3.359343 2.072134 45 H 3.494240 3.840524 6.765637 2.719265 2.043480 46 H 4.204422 4.648743 5.471402 2.622321 5.176758 47 H 3.462222 4.386514 6.569992 3.940023 5.954566 48 H 4.608835 3.468039 4.877591 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430691 0.000000 9 N 9.176289 11.265653 7.627330 0.000000 10 C 1.320823 1.357194 5.736021 9.952699 0.000000 11 C 2.201441 1.321495 5.663039 11.335747 2.085602 12 C 2.431676 3.599826 3.369530 10.035466 3.470145 13 C 3.293658 4.409069 2.965412 10.001803 4.286426 14 C 4.606382 5.891159 2.475592 10.044287 5.723930 15 C 5.734105 6.925356 3.169175 10.357322 6.776774 16 C 4.710874 6.426910 1.304377 8.888130 5.981947 17 C 6.029071 8.036068 2.305424 7.756025 7.344843 18 C 5.241621 7.365613 1.377539 6.858437 6.547524 19 C 8.243708 10.390704 6.482215 1.162477 9.104988 20 C 5.630100 7.867046 2.461140 5.389752 6.853903 21 C 6.547287 8.798925 3.730690 4.829850 7.727658 22 C 7.270441 9.521192 4.875024 3.508333 8.343574 23 C 7.190233 9.401472 5.085708 2.591207 8.170288 24 C 6.363323 8.532805 4.248312 3.508910 7.344876 25 C 5.530674 7.726776 2.867737 4.831016 6.645519 26 C 4.018179 4.363531 4.421579 11.335385 4.647607 27 C 4.390454 4.473138 5.177656 11.501124 4.770122 28 C 5.474507 5.047086 6.526915 12.814305 5.615487 29 C 6.166174 5.501407 7.202038 13.905320 6.288109 30 C 5.907765 5.408301 6.683564 13.778340 6.195137 31 C 4.902541 4.858825 5.358725 12.559641 5.424321 32 H 2.100207 2.150286 6.356847 9.657867 1.081900 33 H 3.230216 2.148920 6.155741 12.279072 3.145710 34 H 3.253578 5.037696 1.905910 8.155903 4.394452 35 H 5.082959 6.123495 3.320575 10.941021 6.138318 36 H 6.898993 8.925757 3.349424 7.712843 8.199067 37 H 6.919474 9.124915 4.072026 5.633690 8.124210 38 H 8.103800 10.335427 5.833620 3.490922 9.145707 39 H 6.619601 8.676593 4.888204 3.492335 7.480538 40 H 5.115190 7.205598 2.520758 5.645366 6.206634 41 H 4.182000 4.544831 4.920314 10.692513 4.576248 42 H 7.113437 6.226758 8.275375 14.906762 7.112736 43 H 6.704644 6.077835 7.445169 14.691813 6.963966 44 H 3.259578 3.955577 4.080093 10.965207 4.116275 45 H 2.520675 4.186071 2.760395 9.208977 3.749305 46 H 5.634812 6.959338 2.985562 9.629296 6.662750 47 H 6.634124 7.914804 3.468620 10.540021 7.738634 48 H 6.076928 6.932236 4.175809 11.318459 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965563 2.519001 1.503242 2.479219 17 C 7.206950 4.782689 4.811628 3.912248 4.669273 18 C 6.669376 4.379724 4.263891 3.667465 4.342956 19 C 10.374404 8.959104 8.918771 8.913598 9.256457 20 C 7.386090 5.359547 5.276010 4.929745 5.473938 21 C 8.379346 6.405367 6.522853 6.142217 6.763190 22 C 9.258806 7.483833 7.588438 7.339776 7.878739 23 C 9.256629 7.670945 7.620014 7.537296 7.927643 24 C 8.367702 6.824731 6.587850 6.593388 6.867902 25 C 7.390070 5.626435 5.332691 5.231828 5.558174 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723934 3.582616 2.532694 3.619726 3.661324 28 C 4.385304 4.722784 3.806957 4.766754 4.653925 29 C 4.687410 5.081933 4.350877 5.121834 5.093114 30 C 4.351681 4.392882 3.848360 4.420315 4.634222 31 C 3.660688 3.108405 2.562016 3.123684 3.613643 32 H 3.130593 4.456936 5.211551 6.628215 7.627512 33 H 1.081162 2.855930 3.585424 4.860582 5.904296 34 H 4.396945 2.661721 1.921873 2.470145 3.062146 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125459 5.740517 5.870913 4.948538 5.668867 37 H 8.625135 6.561840 6.816856 6.309133 7.040325 38 H 10.098503 8.346853 8.551299 8.271048 8.857019 39 H 8.614817 7.279909 6.928061 7.069138 7.210624 40 H 6.836942 5.136334 4.614028 4.607216 4.787259 41 H 4.018383 3.823965 2.724617 3.859937 3.813273 42 H 5.519592 6.129934 5.434742 6.172662 6.057208 43 H 4.997029 5.073687 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175739 46 H 6.068609 4.220159 2.782993 2.168398 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749226 10.281078 6.755801 27 C 4.868264 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545634 12.897844 9.538793 30 C 5.869168 8.214629 7.958929 12.719619 9.088177 31 C 4.527882 6.852951 6.606901 11.479995 7.760447 32 H 6.768056 7.946498 7.060660 8.903991 7.156912 33 H 5.721276 7.616418 7.214055 11.287662 8.079046 34 H 2.423389 4.170880 3.155667 7.093397 3.768646 35 H 2.118878 4.261854 4.330359 9.796787 5.699573 36 H 3.489534 1.080632 2.215234 6.603773 2.939253 37 H 4.825945 2.737564 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673955 3.406734 39 H 6.183329 5.881617 4.632053 2.674489 3.407300 40 H 3.779781 4.033575 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915279 10.609184 43 H 6.515033 8.776671 8.662090 13.614945 9.866110 44 H 3.376796 5.133228 5.001461 9.872566 6.121837 45 H 2.554158 3.920928 3.532033 8.118926 4.475631 46 H 2.763857 4.791736 4.182521 8.565527 5.078155 47 H 2.689343 4.480398 4.393026 9.430185 5.579021 48 H 3.434342 5.703699 5.399230 10.233808 6.521394 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070196 9.021984 7.912638 6.702631 27 C 8.693324 9.599919 9.351902 8.128949 7.045050 28 C 10.076083 10.982825 10.710410 9.465630 8.406326 29 C 10.839073 11.845465 11.699289 10.509164 9.368510 30 C 10.323070 11.429484 11.446224 10.350768 9.121002 31 C 8.969718 10.100039 10.178281 9.135246 7.873611 32 H 7.940053 8.388843 8.111206 7.339579 6.831213 33 H 9.098715 10.063280 10.119475 9.214444 8.156637 34 H 5.101085 5.995413 5.840156 4.722247 3.528095 35 H 6.800801 8.069985 8.397430 7.540835 6.166303 36 H 2.928286 4.248910 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244163 9.036105 8.656840 7.381818 6.399245 42 H 11.916363 12.911703 12.736612 11.525909 10.407254 43 H 11.054652 12.213267 12.312964 11.263358 10.000954 44 H 7.088673 8.245763 8.555120 7.776980 6.541127 45 H 5.419289 6.517979 6.812306 6.091307 4.901668 46 H 6.433238 7.420230 7.299542 6.144488 4.914647 47 H 6.774049 7.930396 8.086437 7.124090 5.812644 48 H 7.825990 8.928258 8.927685 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418152 7.181287 7.195011 33 H 3.148033 3.671382 4.079983 4.070431 3.593769 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762248 4.039792 4.996890 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335471 9.140028 10.509822 11.159196 10.518738 38 H 10.049618 10.624911 12.010029 12.843291 12.381203 39 H 8.134116 8.165319 9.447602 10.583600 10.567268 40 H 5.881375 6.107181 7.445995 8.457243 8.301754 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711445 6.135337 5.431461 46 H 3.321366 3.651464 4.732513 5.438061 5.221073 47 H 4.004029 4.723069 5.635208 5.956306 5.402181 48 H 2.662845 3.187459 3.923791 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025821 4.972420 0.000000 35 H 2.829447 7.117593 4.766480 3.474615 0.000000 36 H 7.850858 8.751702 8.539442 5.213479 5.205134 37 H 9.141962 8.403251 9.278423 5.631145 6.814889 38 H 11.035693 9.149105 10.906100 7.020053 8.938931 39 H 9.429253 7.385756 9.487505 5.010194 8.078584 40 H 7.113781 6.459202 7.565734 2.740084 5.624273 41 H 3.368892 5.262544 4.235264 3.170663 4.520359 42 H 3.389605 7.961224 4.837407 6.929717 6.060475 43 H 2.135752 7.984422 4.096578 6.552620 4.572643 44 H 2.806451 5.153990 2.676931 3.641786 2.557000 45 H 4.104403 4.599010 3.786428 2.555023 3.024794 46 H 4.246086 7.405783 6.245003 2.639536 3.062179 47 H 4.424392 8.587178 6.821984 3.871028 2.512282 48 H 3.062546 7.870451 5.725239 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801726 10.082863 7.316253 5.416236 42 H 11.087528 12.242325 13.914834 11.558825 9.475829 43 H 9.723421 11.167130 13.133759 11.532075 9.223438 44 H 6.023893 7.103725 9.055116 8.290351 6.096542 45 H 4.826071 5.525913 7.338683 6.660651 4.587113 46 H 5.803143 6.868288 8.444917 6.372307 4.036972 47 H 5.371103 6.958214 8.858568 7.544073 5.157602 48 H 6.700431 8.105737 9.917369 8.081582 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490524 6.393227 6.056351 4.762132 4.403986 47 H 4.891517 6.870273 5.982079 4.903902 4.822648 48 H 3.550612 5.129080 4.542021 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596588245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000046 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1404 610. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000059 0.000000541 0.000000187 2 9 0.000000358 0.000001056 0.000000618 3 9 -0.000000316 0.000000493 -0.000000058 4 8 -0.000000074 0.000000001 -0.000000233 5 7 0.000000549 -0.000000218 0.000000424 6 7 0.000000699 -0.000000467 0.000000325 7 7 0.000000979 -0.000000475 0.000000573 8 7 -0.000000223 0.000000063 -0.000000196 9 7 -0.000000440 -0.000002026 -0.000001116 10 6 0.000000800 -0.000000695 0.000000238 11 6 0.000000858 0.000000005 0.000000644 12 6 0.000000500 0.000000120 0.000000347 13 6 -0.000000003 0.000000427 0.000000127 14 6 -0.000000157 0.000000611 0.000000178 15 6 -0.000000532 0.000000796 -0.000000040 16 6 -0.000000216 0.000000404 -0.000000095 17 6 -0.000000063 0.000000176 -0.000000052 18 6 -0.000000151 -0.000000213 0.000000121 19 6 -0.000000363 -0.000001754 -0.000000914 20 6 -0.000000195 -0.000000531 -0.000000336 21 6 -0.000000108 -0.000000715 -0.000000465 22 6 -0.000000127 -0.000001099 -0.000000548 23 6 -0.000000378 -0.000001278 -0.000000777 24 6 -0.000000487 -0.000001131 -0.000000822 25 6 -0.000000406 -0.000000753 -0.000000490 26 6 0.000000014 0.000000572 0.000000232 27 6 -0.000000112 0.000000400 0.000000033 28 6 -0.000000172 0.000000608 0.000000162 29 6 0.000000001 0.000001007 0.000000344 30 6 0.000000131 0.000001121 0.000000558 31 6 0.000000055 0.000000941 0.000000479 32 1 0.000000866 -0.000001029 0.000000234 33 1 0.000000785 0.000000262 0.000000665 34 1 -0.000000142 -0.000000200 0.000000002 35 1 0.000000005 0.000000882 0.000000329 36 1 0.000000011 0.000000123 0.000000041 37 1 0.000000059 -0.000000550 -0.000000180 38 1 -0.000000049 -0.000001243 -0.000000520 39 1 -0.000000592 -0.000001294 -0.000000901 40 1 -0.000000480 -0.000000607 -0.000000604 41 1 -0.000000255 0.000000142 -0.000000131 42 1 -0.000000042 0.000001138 0.000000404 43 1 0.000000247 0.000001402 0.000000726 44 1 0.000000565 0.000000440 0.000000560 45 1 0.000000461 0.000000041 0.000000376 46 1 -0.000000676 0.000000536 -0.000000295 47 1 -0.000000679 0.000000974 -0.000000120 48 1 -0.000000565 0.000000999 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 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 0.000000172 RMS 0.000000036 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= -9.28D-11 DEPred=-9.41D-12 R= 9.86D+00 Trust test= 9.86D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00291 0.00324 0.00412 0.00663 Eigenvalues --- 0.00813 0.00962 0.01132 0.01408 0.01639 Eigenvalues --- 0.01808 0.01928 0.02054 0.02069 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02258 0.02263 0.02276 0.02297 0.02423 Eigenvalues --- 0.02499 0.02536 0.03239 0.04656 0.04689 Eigenvalues --- 0.04889 0.05148 0.05482 0.05553 0.05596 Eigenvalues --- 0.05817 0.05984 0.06741 0.06889 0.07352 Eigenvalues --- 0.07438 0.08530 0.08592 0.09851 0.12774 Eigenvalues --- 0.15109 0.15606 0.15796 0.15867 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16178 0.16908 0.18427 Eigenvalues --- 0.18991 0.19356 0.20896 0.22021 0.22156 Eigenvalues --- 0.22442 0.22963 0.23278 0.23421 0.23989 Eigenvalues --- 0.24438 0.24661 0.24862 0.24944 0.25014 Eigenvalues --- 0.25172 0.25326 0.25814 0.26136 0.27337 Eigenvalues --- 0.27823 0.29574 0.29799 0.30611 0.31464 Eigenvalues --- 0.32985 0.33683 0.34424 0.34504 0.34507 Eigenvalues --- 0.34597 0.34695 0.34798 0.35339 0.35420 Eigenvalues --- 0.35429 0.35468 0.35495 0.35496 0.35673 Eigenvalues --- 0.35826 0.35971 0.36104 0.36639 0.36974 Eigenvalues --- 0.40064 0.40285 0.41146 0.42104 0.42458 Eigenvalues --- 0.43016 0.44663 0.45515 0.46057 0.46738 Eigenvalues --- 0.46865 0.46972 0.47603 0.47778 0.48080 Eigenvalues --- 0.48345 0.49175 0.49504 0.51036 0.51600 Eigenvalues --- 0.52610 0.53963 0.54392 0.56540 0.59592 Eigenvalues --- 0.63325 0.67742 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.54972894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84676571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 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D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.113161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976599 6.695384 2 9 0 -1.994763 10.815132 2.800211 3 9 0 2.386998 9.360155 -0.036055 4 8 0 1.081037 8.426392 4.479609 5 7 0 1.111820 11.204075 5.090522 6 7 0 2.122455 10.931589 5.940777 7 7 0 2.691247 12.623080 4.552823 8 7 0 -0.489715 7.380867 6.490452 9 7 0 3.765523 4.212399 11.970407 10 6 0 3.042674 11.807299 5.578970 11 6 0 1.467952 12.209521 4.271987 12 6 0 -0.110354 10.433925 5.116190 13 6 0 -0.055257 9.193681 4.184244 14 6 0 -1.352896 8.342838 4.379034 15 6 0 -1.366125 7.118933 3.456148 16 6 0 -1.476023 7.894189 5.808471 17 6 0 -2.183965 7.277347 8.050511 18 6 0 -0.864690 7.031794 7.769184 19 6 0 2.980425 4.692465 11.260118 20 6 0 0.122880 6.437197 8.679384 21 6 0 -0.115379 6.360316 10.059256 22 6 0 0.815470 5.786678 10.908696 23 6 0 2.015179 5.282161 10.387290 24 6 0 2.268695 5.360182 9.011600 25 6 0 1.328062 5.933184 8.170881 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185378 9.289437 1.978298 28 6 0 1.299922 9.719924 0.665795 29 6 0 0.336116 10.505735 0.054417 30 6 0 -0.782373 10.869075 0.796880 31 6 0 -0.895017 10.438604 2.108457 32 1 0 4.000058 11.862249 6.079872 33 1 0 0.813316 12.606019 3.508343 34 1 0 0.898010 7.979853 5.329452 35 1 0 -2.211513 8.977296 4.142465 36 1 0 -2.733960 7.069989 8.957303 37 1 0 -1.029266 6.767001 10.479609 38 1 0 0.623752 5.734170 11.974943 39 1 0 3.197083 4.969549 8.608860 40 1 0 1.518917 5.987291 7.104950 41 1 0 1.958305 8.675427 2.423414 42 1 0 0.459685 10.823451 -0.974738 43 1 0 -1.569164 11.481956 0.371109 44 1 0 -0.941532 11.084418 4.839194 45 1 0 -0.251352 10.109623 6.148704 46 1 0 -0.485229 6.498882 3.638137 47 1 0 -2.260579 6.517137 3.635738 48 1 0 -1.365656 7.427278 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441368 3.879131 5.595347 2.844237 0.000000 6 N 5.931138 5.179595 6.185622 3.081489 1.348542 7 N 7.626775 5.319682 5.638888 4.495589 2.190270 8 N 2.553703 5.260914 7.401915 2.757513 4.375116 9 N 9.342812 12.683433 13.136014 9.004236 10.161619 10 C 7.211564 5.837951 6.160108 4.060436 2.081023 11 C 6.590677 4.012586 5.246215 3.808526 1.344526 12 C 4.083919 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712548 3.806221 5.595041 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262361 17 C 1.713050 6.333827 9.519681 4.973116 5.919706 18 C 2.540641 6.346763 8.770205 4.068423 5.337579 19 C 8.183174 11.567609 12.236953 7.970270 9.162787 20 C 3.979680 7.629901 9.467248 4.744794 6.048227 21 C 4.695256 8.721881 10.824797 6.068983 7.046725 22 C 6.069253 9.946370 11.620112 6.954982 7.955322 23 C 6.759236 10.210640 11.198858 6.757183 7.996304 24 C 6.292591 9.301338 9.893120 5.599207 7.131920 25 C 4.977814 7.982398 8.956521 4.461233 6.108819 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143126 30 C 6.922456 2.342249 3.607704 4.795986 4.704843 31 C 5.602150 1.352677 4.066154 3.684582 3.675058 32 H 7.998878 6.913068 6.801986 4.783998 3.123128 33 H 6.772044 3.405001 5.057160 4.299338 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240125 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843441 37 H 4.419115 8.734570 11.356694 6.573201 7.301653 38 H 6.765922 10.809648 12.669683 7.977293 8.806436 39 H 7.118195 9.739944 9.729759 5.786029 7.456295 40 H 4.921994 7.361031 7.945044 3.610176 5.607003 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364165 2.554668 4.507664 5.765397 5.434865 44 H 4.146847 2.310685 6.149817 3.359343 2.072134 45 H 3.494248 3.840525 6.765636 2.719265 2.043480 46 H 4.204419 4.648744 5.471403 2.622319 5.176758 47 H 3.462217 4.386516 6.569992 3.940022 5.954566 48 H 4.608832 3.468041 4.877590 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430686 0.000000 9 N 9.176254 11.265619 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952662 0.000000 11 C 2.201441 1.321495 5.663033 11.335717 2.085602 12 C 2.431676 3.599826 3.369521 10.035442 3.470145 13 C 3.293655 4.409071 2.965407 10.001793 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925359 3.169180 10.357334 6.776773 16 C 4.710875 6.426912 1.304377 8.888129 5.981949 17 C 6.029073 8.036067 2.305424 7.756023 7.344844 18 C 5.241613 7.365605 1.377539 6.858436 6.547517 19 C 8.243675 10.390673 6.482214 1.162477 9.104954 20 C 5.630082 7.867029 2.461139 5.389751 6.853886 21 C 6.547237 8.798873 3.730686 4.829850 7.727605 22 C 7.270388 9.521137 4.875021 3.508333 8.343518 23 C 7.190204 9.401445 5.085707 2.591207 8.170258 24 C 6.363326 8.532814 4.248315 3.508909 7.344882 25 C 5.530685 7.726793 2.867742 4.831016 6.645534 26 C 4.018173 4.363532 4.421576 11.335376 4.647603 27 C 4.390446 4.473141 5.177655 11.501118 4.770116 28 C 5.474498 5.047087 6.526914 12.814300 5.615479 29 C 6.166165 5.501404 7.202037 13.905313 6.288100 30 C 5.907758 5.408297 6.683562 13.778331 6.195129 31 C 4.902535 4.858822 5.358722 12.559631 5.424315 32 H 2.100207 2.150286 6.356841 9.657827 1.081900 33 H 3.230216 2.148920 6.155735 12.279044 3.145710 34 H 3.253573 5.037699 1.905908 8.155896 4.394449 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.898997 8.925757 3.349423 7.712840 8.199069 37 H 6.919403 9.124838 4.072017 5.633691 8.124135 38 H 8.103730 10.335350 5.833615 3.490922 9.145630 39 H 6.619623 8.676626 4.888209 3.492334 7.480568 40 H 5.115237 7.205651 2.520767 5.645366 6.206685 41 H 4.181992 4.544838 4.920313 10.692509 4.576244 42 H 7.113428 6.226754 8.275374 14.906756 7.112726 43 H 6.704637 6.077828 7.445166 14.691803 6.963958 44 H 3.259580 3.955575 4.080083 10.965182 4.116275 45 H 2.520679 4.186070 2.760384 9.208951 3.749307 46 H 5.634808 6.959342 2.985568 9.629311 6.662748 47 H 6.634123 7.914807 3.468628 10.540040 7.738634 48 H 6.076923 6.932237 4.175813 11.318470 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532917 0.000000 16 C 5.445169 2.965563 2.519001 1.503242 2.479219 17 C 7.206947 4.782686 4.811627 3.912249 4.669275 18 C 6.669367 4.379714 4.263887 3.667465 4.342962 19 C 10.374376 8.959081 8.918761 8.913598 9.256468 20 C 7.386074 5.359531 5.276003 4.929745 5.473947 21 C 8.379297 6.405327 6.522832 6.142212 6.763202 22 C 9.258755 7.483794 7.588418 7.339772 7.878752 23 C 9.256604 7.670923 7.620005 7.537296 7.927653 24 C 8.367709 6.824731 6.587854 6.593392 6.867908 25 C 7.390085 5.626442 5.332700 5.231833 5.558179 26 C 3.299727 2.514494 1.523586 2.534746 2.994847 27 C 3.723942 3.582616 2.532694 3.619726 3.661324 28 C 4.385311 4.722784 3.806957 4.766754 4.653926 29 C 4.687413 5.081933 4.350877 5.121835 5.093115 30 C 4.351681 4.392881 3.848360 4.420316 4.634224 31 C 3.660688 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627509 33 H 1.081163 2.855929 3.585431 4.860586 5.904303 34 H 4.396949 2.661719 1.921873 2.470148 3.062149 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125456 5.740516 5.870912 4.948538 5.668869 37 H 8.625062 6.561783 6.816824 6.309122 7.040337 38 H 10.098434 8.346801 8.551272 8.271041 8.857034 39 H 8.614845 7.279923 6.928075 7.069145 7.210628 40 H 6.836990 5.136365 4.614053 4.607226 4.787258 41 H 4.018394 3.823965 2.724617 3.859937 3.813272 42 H 5.519594 6.129934 5.434742 6.172663 6.057210 43 H 4.997027 5.073686 4.697672 5.095518 5.347398 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068614 4.220158 2.782993 2.168397 1.092503 47 H 6.834471 4.707062 3.511152 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749223 10.281070 6.755796 27 C 4.868264 7.229989 6.544776 10.512209 7.359940 28 C 6.122605 8.522773 7.897450 11.846481 8.739526 29 C 6.573671 8.983919 8.545632 12.897838 9.538790 30 C 5.869168 8.214629 7.958927 12.719611 9.088172 31 C 4.527882 6.852951 6.606898 11.479986 7.760441 32 H 6.768059 7.946501 7.060655 8.903954 7.156896 33 H 5.721276 7.616412 7.214046 11.287636 8.079030 34 H 2.423392 4.170880 3.155665 7.093390 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673955 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746593 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609181 43 H 6.515033 8.776670 8.662087 13.614936 9.866105 44 H 3.376794 5.133224 5.001450 9.872542 6.121821 45 H 2.554158 3.920925 3.532021 8.118901 4.475612 46 H 2.763857 4.791738 4.182528 8.565541 5.078166 47 H 2.689344 4.480402 4.393035 9.430203 5.579034 48 H 3.434342 5.703701 5.399235 10.233818 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070178 9.021977 7.912644 6.702640 27 C 8.693308 9.599904 9.351897 8.128957 7.045060 28 C 10.076068 10.982810 10.710406 9.465639 8.406337 29 C 10.839056 11.845448 11.699284 10.509172 9.368520 30 C 10.323051 11.429465 11.446216 10.350774 9.121011 31 C 8.969698 10.100019 10.178273 9.135251 7.873619 32 H 7.939999 8.388784 8.111175 7.339585 6.831229 33 H 9.098667 10.063232 10.119452 9.214451 8.156651 34 H 5.101069 5.995398 5.840149 4.722252 3.528104 35 H 6.800792 8.069978 8.397428 7.540838 6.166307 36 H 2.928294 4.248914 5.272146 5.287055 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036092 8.656836 7.381828 6.399256 42 H 11.916346 12.911687 12.736607 11.525917 10.407264 43 H 11.054632 12.213247 12.312956 11.263364 10.000962 44 H 7.088633 8.245723 8.555098 7.776979 6.541132 45 H 5.419245 6.517936 6.812281 6.091305 4.901673 46 H 6.433254 7.420248 7.299556 6.144496 4.914652 47 H 6.774072 7.930420 8.086454 7.124097 5.812647 48 H 7.825999 8.928269 8.927694 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600419 6.418140 7.181275 7.195002 33 H 3.148045 3.671400 4.080001 4.070444 3.593776 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335441 9.140001 10.509796 11.159168 10.518707 38 H 10.049592 10.624888 12.010007 12.843267 12.381176 39 H 8.134133 8.165338 9.447622 10.583618 10.567284 40 H 5.881400 6.107207 7.446020 8.457267 8.301776 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431461 46 H 3.321366 3.651464 4.732514 5.438063 5.221075 47 H 4.004029 4.723069 5.635208 5.956308 5.402182 48 H 2.662845 3.187458 3.923791 4.232183 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462250 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431164 5.025817 4.972427 0.000000 35 H 2.829447 7.117592 4.766480 3.474617 0.000000 36 H 7.850858 8.751706 8.539436 5.213479 5.205135 37 H 9.141930 8.403175 9.278351 5.631121 6.814874 38 H 11.035665 9.149024 10.906033 7.020033 8.938921 39 H 9.429268 7.385787 9.487534 5.010208 8.078591 40 H 7.113804 6.459255 7.565780 2.740114 5.624283 41 H 3.368893 5.262535 4.235283 3.170663 4.520359 42 H 3.389605 7.961211 4.837418 6.929718 6.060475 43 H 2.135752 7.984412 4.096579 6.552621 4.572643 44 H 2.806450 5.153991 2.676925 3.641784 2.557000 45 H 4.104403 4.599013 3.786425 2.555020 3.024796 46 H 4.246087 7.405780 6.245013 2.639539 3.062179 47 H 4.424393 8.587176 6.821990 3.871032 2.512282 48 H 3.062547 7.870446 5.725247 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801702 10.082843 7.316273 5.416264 42 H 11.087529 12.242297 13.914810 11.558844 9.475853 43 H 9.723422 11.167098 13.133731 11.532090 9.223460 44 H 6.023891 7.103666 9.055064 8.290364 6.096570 45 H 4.826070 5.525850 7.338628 6.660663 4.587143 46 H 5.803145 6.868304 8.444937 6.372312 4.036969 47 H 5.371106 6.958242 8.858597 7.544074 5.157592 48 H 6.700433 8.105745 9.917381 8.081588 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490524 6.393229 6.056354 4.762131 4.403986 47 H 4.891516 6.870275 5.982081 4.903901 4.822649 48 H 3.550610 5.129082 4.542023 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601321736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000047 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-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 3.11D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000028 0.000000593 0.000000270 2 9 0.000000297 0.000001059 0.000000651 3 9 -0.000000308 0.000000480 -0.000000051 4 8 -0.000000116 -0.000000037 -0.000000047 5 7 0.000000657 -0.000000026 0.000000364 6 7 0.000000666 -0.000000575 0.000000324 7 7 0.000000881 -0.000000414 0.000000471 8 7 -0.000000131 0.000000017 -0.000000183 9 7 -0.000000472 -0.000002035 -0.000001133 10 6 0.000000824 -0.000000715 0.000000371 11 6 0.000000782 -0.000000079 0.000000505 12 6 0.000000396 0.000000155 0.000000394 13 6 0.000000082 0.000000313 0.000000184 14 6 -0.000000151 0.000000543 0.000000105 15 6 -0.000000544 0.000000796 -0.000000116 16 6 -0.000000075 0.000000434 0.000000170 17 6 -0.000000120 0.000000192 0.000000030 18 6 -0.000000186 -0.000000091 -0.000000250 19 6 -0.000000406 -0.000001692 -0.000000965 20 6 -0.000000195 -0.000000544 -0.000000384 21 6 -0.000000100 -0.000000727 -0.000000268 22 6 -0.000000156 -0.000001131 -0.000000548 23 6 -0.000000308 -0.000001338 -0.000000720 24 6 -0.000000410 -0.000001121 -0.000000705 25 6 -0.000000363 -0.000000727 -0.000000628 26 6 0.000000023 0.000000548 0.000000231 27 6 -0.000000154 0.000000431 0.000000070 28 6 -0.000000201 0.000000666 0.000000118 29 6 -0.000000031 0.000000961 0.000000366 30 6 0.000000150 0.000001126 0.000000518 31 6 0.000000198 0.000000915 0.000000460 32 1 0.000000903 -0.000001026 0.000000268 33 1 0.000000858 0.000000221 0.000000727 34 1 -0.000000172 -0.000000062 -0.000000205 35 1 -0.000000025 0.000000877 0.000000330 36 1 -0.000000049 0.000000119 0.000000018 37 1 0.000000037 -0.000000595 -0.000000191 38 1 -0.000000078 -0.000001265 -0.000000550 39 1 -0.000000577 -0.000001282 -0.000000936 40 1 -0.000000468 -0.000000593 -0.000000564 41 1 -0.000000259 0.000000153 -0.000000125 42 1 -0.000000051 0.000001141 0.000000413 43 1 0.000000246 0.000001402 0.000000716 44 1 0.000000597 0.000000431 0.000000610 45 1 0.000000465 0.000000015 0.000000332 46 1 -0.000000685 0.000000543 -0.000000289 47 1 -0.000000672 0.000000979 -0.000000118 48 1 -0.000000568 0.000000963 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 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 0.000000096 RMS 0.000000024 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= 4.91D-11 DEPred=-1.11D-11 R=-4.41D+00 Trust test=-4.41D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00294 0.00324 0.00413 0.00667 Eigenvalues --- 0.00811 0.00961 0.01129 0.01410 0.01639 Eigenvalues --- 0.01808 0.01928 0.02052 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02258 0.02263 0.02275 0.02296 0.02423 Eigenvalues --- 0.02500 0.02535 0.03238 0.04659 0.04690 Eigenvalues --- 0.04873 0.05146 0.05483 0.05554 0.05596 Eigenvalues --- 0.05801 0.05976 0.06741 0.06892 0.07349 Eigenvalues --- 0.07441 0.08523 0.08584 0.09847 0.12775 Eigenvalues --- 0.15127 0.15609 0.15789 0.15862 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16916 0.18414 Eigenvalues --- 0.19007 0.19356 0.20899 0.22018 0.22102 Eigenvalues --- 0.22405 0.22963 0.23288 0.23423 0.23991 Eigenvalues --- 0.24432 0.24653 0.24861 0.24945 0.25014 Eigenvalues --- 0.25171 0.25328 0.25815 0.26117 0.27352 Eigenvalues --- 0.27829 0.29573 0.29807 0.30628 0.31462 Eigenvalues --- 0.32995 0.33692 0.34423 0.34504 0.34507 Eigenvalues --- 0.34594 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35469 0.35496 0.35496 0.35673 Eigenvalues --- 0.35829 0.35971 0.36097 0.36643 0.36967 Eigenvalues --- 0.40059 0.40280 0.41135 0.42097 0.42460 Eigenvalues --- 0.43016 0.44659 0.45516 0.46011 0.46728 Eigenvalues --- 0.46869 0.46977 0.47604 0.47778 0.48079 Eigenvalues --- 0.48344 0.49157 0.49517 0.51003 0.51549 Eigenvalues --- 0.52616 0.53960 0.54400 0.56549 0.59608 Eigenvalues --- 0.63345 0.67732 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.21220950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82185418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 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-0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57680 -0.00000 0.00000 -0.00001 -0.00001 2.57680 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54077 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00001 -0.00001 -0.60481 D19 -2.64493 -0.00000 0.00000 -0.00001 -0.00001 -2.64494 D20 -0.00087 -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 0.00256 -0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 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 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D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.145982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976611 6.695391 2 9 0 -1.994764 10.815131 2.800208 3 9 0 2.386994 9.360145 -0.036057 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111823 11.204081 5.090517 6 7 0 2.122454 10.931601 5.940778 7 7 0 2.691254 12.623077 4.552811 8 7 0 -0.489714 7.380873 6.490457 9 7 0 3.765519 4.212383 11.970404 10 6 0 3.042676 11.807305 5.578967 11 6 0 1.467960 12.209518 4.271974 12 6 0 -0.110353 10.433933 5.116187 13 6 0 -0.055256 9.193685 4.184245 14 6 0 -1.352896 8.342843 4.379038 15 6 0 -1.366126 7.118936 3.456156 16 6 0 -1.476020 7.894198 5.808477 17 6 0 -2.183963 7.277356 8.050516 18 6 0 -0.864689 7.031800 7.769189 19 6 0 2.980423 4.692453 11.260116 20 6 0 0.122880 6.437198 8.679386 21 6 0 -0.115392 6.360286 10.059255 22 6 0 0.815456 5.786644 10.908693 23 6 0 2.015178 5.282153 10.387290 24 6 0 2.268706 5.360205 9.011603 25 6 0 1.328074 5.933210 8.170886 26 6 0 0.068978 9.646647 2.734863 27 6 0 1.185376 9.289435 1.978298 28 6 0 1.299919 9.719917 0.665793 29 6 0 0.336112 10.505725 0.054413 30 6 0 -0.782376 10.869068 0.796876 31 6 0 -0.895019 10.438602 2.108454 32 1 0 4.000058 11.862258 6.079873 33 1 0 0.813328 12.606010 3.508323 34 1 0 0.898010 7.979860 5.329455 35 1 0 -2.211513 8.977301 4.142469 36 1 0 -2.733959 7.070000 8.957309 37 1 0 -1.029289 6.766948 10.479608 38 1 0 0.623728 5.734112 11.974937 39 1 0 3.197103 4.969592 8.608865 40 1 0 1.518939 5.987339 7.104958 41 1 0 1.958304 8.675426 2.423415 42 1 0 0.459680 10.823438 -0.974744 43 1 0 -1.569167 11.481948 0.371103 44 1 0 -0.941530 11.084426 4.839189 45 1 0 -0.251351 10.109634 6.148701 46 1 0 -0.485229 6.498885 3.638145 47 1 0 -2.260580 6.517140 3.635750 48 1 0 -1.365658 7.427277 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441367 3.879133 5.595348 2.844235 0.000000 6 N 5.931135 5.179597 6.185630 3.081492 1.348542 7 N 7.626775 5.319685 5.638884 4.495583 2.190270 8 N 2.553703 5.260916 7.401915 2.757514 4.375119 9 N 9.342813 12.683440 13.136015 9.004240 10.161633 10 C 7.211561 5.837954 6.160114 4.060435 2.081023 11 C 6.590677 4.012588 5.246207 3.808519 1.344526 12 C 4.083918 3.009996 5.825409 2.419676 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712548 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770205 4.068424 5.337585 19 C 8.183175 11.567615 12.236954 7.970274 9.162801 20 C 3.979681 7.629905 9.467248 4.744797 6.048236 21 C 4.695256 8.721895 10.824806 6.068994 7.046755 22 C 6.069253 9.946384 11.620121 6.954993 7.955352 23 C 6.759236 10.210646 11.198859 6.757186 7.996317 24 C 6.292593 9.301335 9.893113 5.599201 7.131913 25 C 4.977815 7.982393 8.956513 4.461225 6.108807 26 C 5.260865 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621681 2.346596 2.648073 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670792 29 C 7.835366 3.614983 2.350884 4.945796 5.143128 30 C 6.922455 2.342249 3.607704 4.795986 4.704845 31 C 5.602150 1.352677 4.066154 3.684582 3.675060 32 H 7.998874 6.913072 6.801996 4.783999 3.123128 33 H 6.772047 3.405004 5.057144 4.299329 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240124 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244467 10.599507 6.036869 6.843445 37 H 4.419114 8.734593 11.356710 6.573219 7.301699 38 H 6.765921 10.809668 12.669697 7.977308 8.806477 39 H 7.118197 9.739934 9.729744 5.786016 7.456274 40 H 4.921997 7.361016 7.945026 3.610154 5.606970 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112083 43 H 7.364165 2.554668 4.507664 5.765397 5.434867 44 H 4.146848 2.310685 6.149817 3.359343 2.072134 45 H 3.494246 3.840524 6.765637 2.719265 2.043480 46 H 4.204419 4.648743 5.471402 2.622320 5.176758 47 H 3.462217 4.386515 6.569991 3.940022 5.954566 48 H 4.608832 3.468040 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430686 0.000000 9 N 9.176270 11.265634 7.627330 0.000000 10 C 1.320823 1.357194 5.736016 9.952678 0.000000 11 C 2.201441 1.321495 5.663035 11.335730 2.085602 12 C 2.431676 3.599826 3.369526 10.035455 3.470145 13 C 3.293657 4.409069 2.965409 10.001798 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734104 6.925356 3.169178 10.357328 6.776773 16 C 4.710874 6.426910 1.304377 8.888129 5.981947 17 C 6.029073 8.036070 2.305424 7.756024 7.344845 18 C 5.241617 7.365609 1.377539 6.858436 6.547520 19 C 8.243690 10.390686 6.482215 1.162477 9.104969 20 C 5.630091 7.867037 2.461140 5.389752 6.853894 21 C 6.547268 8.798906 3.730689 4.829850 7.727638 22 C 7.270419 9.521170 4.875023 3.508333 8.343551 23 C 7.190218 9.401457 5.085708 2.591207 8.170271 24 C 6.363317 8.532801 4.248313 3.508909 7.344870 25 C 5.530672 7.726775 2.867739 4.831016 6.645517 26 C 4.018178 4.363531 4.421577 11.335381 4.647606 27 C 4.390453 4.473138 5.177655 11.501121 4.770120 28 C 5.474505 5.047085 6.526915 12.814302 5.615485 29 C 6.166172 5.501405 7.202038 13.905316 6.288107 30 C 5.907764 5.408299 6.683563 13.778335 6.195135 31 C 4.902540 4.858824 5.358723 12.559636 5.424319 32 H 2.100207 2.150286 6.356842 9.657844 1.081900 33 H 3.230217 2.148920 6.155737 12.279057 3.145710 34 H 3.253575 5.037694 1.905909 8.155900 4.394449 35 H 5.082959 6.123495 3.320575 10.941020 6.138318 36 H 6.898997 8.925761 3.349424 7.712842 8.199070 37 H 6.919450 9.124889 4.072023 5.633690 8.124184 38 H 8.103773 10.335398 5.833618 3.490922 9.145677 39 H 6.619600 8.676595 4.888206 3.492335 7.480538 40 H 5.115200 7.205609 2.520761 5.645366 6.206644 41 H 4.181999 4.544832 4.920314 10.692511 4.576247 42 H 7.113435 6.226756 8.275374 14.906759 7.112734 43 H 6.704642 6.077833 7.445168 14.691808 6.963964 44 H 3.259578 3.955577 4.080088 10.965195 4.116275 45 H 2.520676 4.186071 2.760389 9.208965 3.749306 46 H 5.634811 6.959338 2.985566 9.629304 6.662748 47 H 6.634124 7.914804 3.468624 10.540030 7.738634 48 H 6.076927 6.932236 4.175811 11.318465 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206951 4.782690 4.811628 3.912248 4.669272 18 C 6.669373 4.379720 4.263890 3.667465 4.342958 19 C 10.374389 8.959093 8.918767 8.913598 9.256463 20 C 7.386082 5.359541 5.276007 4.929745 5.473942 21 C 8.379328 6.405353 6.522846 6.142216 6.763195 22 C 9.258786 7.483819 7.588430 7.339775 7.878745 23 C 9.256615 7.670935 7.620010 7.537296 7.927648 24 C 8.367699 6.824727 6.587850 6.593390 6.867906 25 C 7.390070 5.626435 5.332693 5.231830 5.558178 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582616 2.532694 3.619726 3.661324 28 C 4.385305 4.722784 3.806957 4.766754 4.653925 29 C 4.687410 5.081933 4.350877 5.121835 5.093114 30 C 4.351680 4.392881 3.848360 4.420316 4.634223 31 C 3.660687 3.108404 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211550 6.628215 7.627511 33 H 1.081162 2.855930 3.585425 4.860583 5.904297 34 H 4.396944 2.661720 1.921873 2.470147 3.062148 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125462 5.740520 5.870914 4.948538 5.668867 37 H 8.625111 6.561821 6.816846 6.309129 7.040329 38 H 10.098478 8.346834 8.551290 8.271046 8.857025 39 H 8.614819 7.279910 6.928064 7.069141 7.210628 40 H 6.836952 5.136341 4.614035 4.607220 4.787261 41 H 4.018385 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997028 5.073687 4.697672 5.095517 5.347397 44 H 2.719046 1.091203 2.188455 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068609 4.220158 2.782993 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122605 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983920 8.545633 12.897841 9.538792 30 C 5.869168 8.214630 7.958929 12.719616 9.088175 31 C 4.527883 6.852952 6.606900 11.479991 7.760444 32 H 6.768056 7.946501 7.060657 8.903970 7.156903 33 H 5.721276 7.616419 7.214052 11.287648 8.079039 34 H 2.423390 4.170880 3.155666 7.093394 3.768644 35 H 2.118878 4.261855 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515034 8.776671 8.662089 13.614941 9.866108 44 H 3.376796 5.133229 5.001458 9.872555 6.121831 45 H 2.554158 3.920930 3.532029 8.118914 4.475623 46 H 2.763857 4.791735 4.182524 8.565534 5.078160 47 H 2.689343 4.480397 4.393029 9.430194 5.579027 48 H 3.434342 5.703699 5.399232 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070190 9.021981 7.912639 6.702633 27 C 8.693318 9.599914 9.351900 8.128951 7.045052 28 C 10.076078 10.982820 10.710408 9.465632 8.406329 29 C 10.839068 11.845459 11.699287 10.509165 9.368512 30 C 10.323064 11.429477 11.446220 10.350769 9.121004 31 C 8.969711 10.100031 10.178277 9.135247 7.873613 32 H 7.940032 8.388818 8.111188 7.339572 6.831211 33 H 9.098698 10.063262 10.119463 9.214441 8.156637 34 H 5.101080 5.995407 5.840153 4.722247 3.528097 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656838 7.381820 6.399248 42 H 11.916357 12.911698 12.736610 11.525911 10.407257 43 H 11.054645 12.213260 12.312960 11.263359 10.000956 44 H 7.088659 8.245748 8.555110 7.776976 6.541126 45 H 5.419274 6.517963 6.812295 6.091303 4.901667 46 H 6.433245 7.420238 7.299550 6.144494 4.914651 47 H 6.774058 7.930405 8.086445 7.124095 5.812648 48 H 7.825994 8.928263 8.927690 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600426 6.418149 7.181284 7.195009 33 H 3.148035 3.671385 4.079986 4.070433 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335461 9.140019 10.509814 11.159187 10.518728 38 H 10.049609 10.624903 12.010021 12.843283 12.381193 39 H 8.134120 8.165324 9.447608 10.583605 10.567272 40 H 5.881382 6.107188 7.446003 8.457250 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723069 5.635208 5.956307 5.402181 48 H 2.662845 3.187459 3.923791 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462255 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025817 4.972420 0.000000 35 H 2.829447 7.117592 4.766480 3.474616 0.000000 36 H 7.850859 8.751706 8.539444 5.213479 5.205135 37 H 9.141951 8.403224 9.278400 5.631138 6.814883 38 H 11.035683 9.149074 10.906076 7.020046 8.938927 39 H 9.429256 7.385755 9.487508 5.010197 8.078586 40 H 7.113788 6.459212 7.565744 2.740092 5.624276 41 H 3.368892 5.262542 4.235267 3.170663 4.520359 42 H 3.389605 7.961221 4.837408 6.929718 6.060475 43 H 2.135752 7.984419 4.096577 6.552620 4.572643 44 H 2.806451 5.153990 2.676930 3.641785 2.557000 45 H 4.104403 4.599011 3.786428 2.555021 3.024795 46 H 4.246086 7.405781 6.245005 2.639539 3.062179 47 H 4.424392 8.587177 6.821985 3.871030 2.512282 48 H 3.062547 7.870450 5.725240 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082857 7.316258 5.416244 42 H 11.087529 12.242316 13.914826 11.558831 9.475836 43 H 9.723423 11.167119 13.133749 11.532079 9.223445 44 H 6.023896 7.103706 9.055097 8.290352 6.096549 45 H 4.826074 5.525892 7.338663 6.660651 4.587120 46 H 5.803142 6.868294 8.444925 6.372313 4.036974 47 H 5.371102 6.958223 8.858578 7.544077 5.157602 48 H 6.700431 8.105740 9.917374 8.081587 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762132 4.403987 47 H 4.891516 6.870274 5.982080 4.903902 4.822648 48 H 3.550611 5.129081 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598930372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000029 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3387. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3387. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 0.000000581 0.000000195 2 9 0.000000326 0.000001066 0.000000633 3 9 -0.000000327 0.000000496 -0.000000044 4 8 -0.000000107 0.000000002 -0.000000159 5 7 0.000000581 -0.000000189 0.000000417 6 7 0.000000665 -0.000000503 0.000000276 7 7 0.000000952 -0.000000431 0.000000545 8 7 -0.000000193 0.000000025 -0.000000128 9 7 -0.000000395 -0.000002062 -0.000001072 10 6 0.000000819 -0.000000697 0.000000282 11 6 0.000000845 -0.000000028 0.000000631 12 6 0.000000476 0.000000147 0.000000367 13 6 0.000000027 0.000000388 0.000000144 14 6 -0.000000140 0.000000632 0.000000148 15 6 -0.000000537 0.000000784 -0.000000060 16 6 -0.000000204 0.000000364 -0.000000036 17 6 -0.000000027 0.000000161 -0.000000030 18 6 -0.000000163 -0.000000174 0.000000002 19 6 -0.000000572 -0.000001616 -0.000001105 20 6 -0.000000205 -0.000000520 -0.000000356 21 6 -0.000000094 -0.000000719 -0.000000391 22 6 -0.000000026 -0.000001147 -0.000000586 23 6 -0.000000287 -0.000001338 -0.000000704 24 6 -0.000000496 -0.000001145 -0.000000676 25 6 -0.000000371 -0.000000769 -0.000000520 26 6 0.000000016 0.000000562 0.000000243 27 6 -0.000000117 0.000000407 0.000000035 28 6 -0.000000162 0.000000616 0.000000134 29 6 -0.000000013 0.000000996 0.000000358 30 6 0.000000138 0.000001123 0.000000536 31 6 0.000000098 0.000000932 0.000000462 32 1 0.000000883 -0.000001025 0.000000244 33 1 0.000000804 0.000000251 0.000000683 34 1 -0.000000138 -0.000000165 -0.000000080 35 1 -0.000000008 0.000000881 0.000000323 36 1 -0.000000000 0.000000129 0.000000040 37 1 0.000000047 -0.000000542 -0.000000188 38 1 -0.000000064 -0.000001229 -0.000000543 39 1 -0.000000613 -0.000001290 -0.000000922 40 1 -0.000000488 -0.000000606 -0.000000598 41 1 -0.000000252 0.000000145 -0.000000128 42 1 -0.000000043 0.000001139 0.000000408 43 1 0.000000246 0.000001400 0.000000727 44 1 0.000000570 0.000000434 0.000000568 45 1 0.000000459 0.000000029 0.000000365 46 1 -0.000000677 0.000000535 -0.000000291 47 1 -0.000000680 0.000000975 -0.000000116 48 1 -0.000000565 0.000000995 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 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 0.000000182 RMS 0.000000036 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= 1.27D-11 DEPred=-5.15D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00288 0.00323 0.00410 0.00658 Eigenvalues --- 0.00815 0.00963 0.01137 0.01410 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02259 0.02262 0.02276 0.02297 0.02424 Eigenvalues --- 0.02499 0.02539 0.03237 0.04657 0.04690 Eigenvalues --- 0.04901 0.05149 0.05482 0.05552 0.05596 Eigenvalues --- 0.05819 0.05995 0.06743 0.06892 0.07354 Eigenvalues --- 0.07453 0.08531 0.08590 0.09858 0.12770 Eigenvalues --- 0.15090 0.15606 0.15794 0.15868 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16083 0.16177 0.16905 0.18458 Eigenvalues --- 0.18997 0.19357 0.20870 0.22023 0.22175 Eigenvalues --- 0.22471 0.22963 0.23278 0.23421 0.23987 Eigenvalues --- 0.24442 0.24665 0.24862 0.24944 0.25014 Eigenvalues --- 0.25170 0.25325 0.25814 0.26137 0.27330 Eigenvalues --- 0.27824 0.29571 0.29801 0.30611 0.31459 Eigenvalues --- 0.32998 0.33690 0.34427 0.34504 0.34509 Eigenvalues --- 0.34598 0.34694 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35469 0.35496 0.35496 0.35673 Eigenvalues --- 0.35828 0.35971 0.36111 0.36645 0.36975 Eigenvalues --- 0.40066 0.40261 0.41098 0.42087 0.42461 Eigenvalues --- 0.43013 0.44682 0.45513 0.46091 0.46754 Eigenvalues --- 0.46867 0.46973 0.47601 0.47778 0.48079 Eigenvalues --- 0.48338 0.49179 0.49533 0.51002 0.51603 Eigenvalues --- 0.52615 0.53963 0.54399 0.56541 0.59592 Eigenvalues --- 0.63318 0.67719 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.85280740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83218980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.319551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976599 6.695383 2 9 0 -1.994763 10.815129 2.800210 3 9 0 2.387002 9.360160 -0.036053 4 8 0 1.081038 8.426392 4.479609 5 7 0 1.111817 11.204076 5.090522 6 7 0 2.122455 10.931590 5.940773 7 7 0 2.691236 12.623090 4.552827 8 7 0 -0.489714 7.380864 6.490450 9 7 0 3.765520 4.212394 11.970407 10 6 0 3.042670 11.807305 5.578968 11 6 0 1.467942 12.209528 4.271992 12 6 0 -0.110355 10.433923 5.116191 13 6 0 -0.055256 9.193679 4.184244 14 6 0 -1.352894 8.342835 4.379032 15 6 0 -1.366121 7.118930 3.456146 16 6 0 -1.476021 7.894186 5.808469 17 6 0 -2.183963 7.277347 8.050510 18 6 0 -0.864689 7.031793 7.769183 19 6 0 2.980423 4.692461 11.260118 20 6 0 0.122880 6.437196 8.679383 21 6 0 -0.115370 6.360334 10.059258 22 6 0 0.815478 5.786696 10.908698 23 6 0 2.015178 5.282158 10.387290 24 6 0 2.268685 5.360161 9.011597 25 6 0 1.328054 5.933164 8.170878 26 6 0 0.068980 9.646647 2.734865 27 6 0 1.185381 9.289440 1.978299 28 6 0 1.299925 9.719928 0.665797 29 6 0 0.336119 10.505738 0.054419 30 6 0 -0.782371 10.869076 0.796881 31 6 0 -0.895016 10.438603 2.108457 32 1 0 4.000055 11.862256 6.079868 33 1 0 0.813302 12.606027 3.508351 34 1 0 0.898011 7.979851 5.329451 35 1 0 -2.211512 8.977292 4.142462 36 1 0 -2.733959 7.069991 8.957303 37 1 0 -1.029250 6.767035 10.479612 38 1 0 0.623767 5.734203 11.974947 39 1 0 3.197066 4.969513 8.608856 40 1 0 1.518902 5.987256 7.104945 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459688 10.823455 -0.974737 43 1 0 -1.569162 11.481957 0.371109 44 1 0 -0.941535 11.084414 4.839196 45 1 0 -0.251352 10.109620 6.148704 46 1 0 -0.485224 6.498880 3.638137 47 1 0 -2.260575 6.517134 3.635736 48 1 0 -1.365650 7.427275 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792563 0.000000 5 N 5.441364 3.879129 5.595346 2.844238 0.000000 6 N 5.931138 5.179593 6.185615 3.081488 1.348542 7 N 7.626771 5.319678 5.638890 4.495595 2.190270 8 N 2.553703 5.260914 7.401916 2.757513 4.375117 9 N 9.342811 12.683433 13.136015 9.004237 10.161622 10 C 7.211562 5.837947 6.160103 4.060438 2.081023 11 C 6.590671 4.012582 5.246220 3.808532 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930473 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919704 18 C 2.540641 6.346762 8.770205 4.068423 5.337578 19 C 8.183173 11.567609 12.236954 7.970270 9.162790 20 C 3.979680 7.629900 9.467248 4.744794 6.048228 21 C 4.695257 8.721874 10.824792 6.068976 7.046712 22 C 6.069254 9.946365 11.620108 6.954977 7.955312 23 C 6.759235 10.210640 11.198859 6.757183 7.996307 24 C 6.292590 9.301343 9.893127 5.599214 7.131936 25 C 4.977813 7.982403 8.956528 4.461241 6.108835 26 C 5.260864 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143124 30 C 6.922455 2.342249 3.607704 4.795986 4.704841 31 C 5.602148 1.352678 4.066154 3.684582 3.675056 32 H 7.998878 6.913065 6.801979 4.783999 3.123128 33 H 6.772037 3.404998 5.057171 4.299346 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843438 37 H 4.419116 8.734557 11.356685 6.573190 7.301629 38 H 6.765923 10.809639 12.669676 7.977285 8.806419 39 H 7.118194 9.739953 9.729771 5.786041 7.456320 40 H 4.921992 7.361041 7.945057 3.610193 5.607033 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364163 2.554668 4.507664 5.765397 5.434862 44 H 4.146840 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840526 6.765636 2.719265 2.043480 46 H 4.204421 4.648746 5.471406 2.622319 5.176759 47 H 3.462221 4.386516 6.569993 3.940022 5.954566 48 H 4.608834 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430689 0.000000 9 N 9.176259 11.265628 7.627329 0.000000 10 C 1.320823 1.357194 5.736019 9.952672 0.000000 11 C 2.201441 1.321495 5.663036 11.335723 2.085602 12 C 2.431677 3.599826 3.369521 10.035443 3.470145 13 C 3.293653 4.409074 2.965407 10.001793 4.286424 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734100 6.925361 3.169180 10.357332 6.776774 16 C 4.710877 6.426913 1.304377 8.888128 5.981951 17 C 6.029073 8.036064 2.305424 7.756022 7.344843 18 C 5.241615 7.365606 1.377539 6.858435 6.547519 19 C 8.243680 10.390681 6.482214 1.162477 9.104962 20 C 5.630085 7.867032 2.461139 5.389751 6.853890 21 C 6.547225 8.798860 3.730684 4.829850 7.727593 22 C 7.270378 9.521127 4.875019 3.508333 8.343509 23 C 7.190209 9.401452 5.085707 2.591207 8.170265 24 C 6.363345 8.532837 4.248316 3.508909 7.344906 25 C 5.530706 7.726815 2.867744 4.831016 6.645558 26 C 4.018169 4.363533 4.421576 11.335376 4.647601 27 C 4.390440 4.473144 5.177655 11.501118 4.770113 28 C 5.474491 5.047088 6.526915 12.814300 5.615474 29 C 6.166159 5.501403 7.202037 13.905314 6.288095 30 C 5.907753 5.408294 6.683562 13.778331 6.195124 31 C 4.902532 4.858820 5.358722 12.559631 5.424312 32 H 2.100207 2.150286 6.356845 9.657838 1.081900 33 H 3.230216 2.148920 6.155737 12.279050 3.145710 34 H 3.253573 5.037705 1.905909 8.155896 4.394453 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.898997 8.925753 3.349423 7.712838 8.199068 37 H 6.919380 9.124811 4.072014 5.633691 8.124110 38 H 8.103712 10.335331 5.833613 3.490921 9.145611 39 H 6.619654 8.676663 4.888211 3.492334 7.480605 40 H 5.115272 7.205689 2.520771 5.645366 6.206725 41 H 4.181986 4.544843 4.920314 10.692510 4.576242 42 H 7.113421 6.226752 8.275374 14.906757 7.112720 43 H 6.704633 6.077824 7.445166 14.691803 6.963953 44 H 3.259580 3.955573 4.080082 10.965181 4.116275 45 H 2.520680 4.186070 2.760383 9.208950 3.749308 46 H 5.634807 6.959347 2.985567 9.629308 6.662750 47 H 6.634122 7.914809 3.468627 10.540038 7.738635 48 H 6.076921 6.932239 4.175812 11.318468 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782682 4.811625 3.912249 4.669277 18 C 6.669367 4.379711 4.263886 3.667465 4.342962 19 C 10.374382 8.959081 8.918761 8.913597 9.256467 20 C 7.386075 5.359530 5.276003 4.929745 5.473946 21 C 8.379284 6.405315 6.522825 6.142210 6.763204 22 C 9.258745 7.483784 7.588412 7.339770 7.878753 23 C 9.256608 7.670923 7.620005 7.537295 7.927652 24 C 8.367728 6.824740 6.587860 6.593394 6.867905 25 C 7.390104 5.626452 5.332706 5.231834 5.558175 26 C 3.299729 2.514494 1.523586 2.534747 2.994848 27 C 3.723947 3.582616 2.532694 3.619726 3.661325 28 C 4.385315 4.722784 3.806957 4.766755 4.653927 29 C 4.687414 5.081932 4.350877 5.121835 5.093116 30 C 4.351680 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211548 6.628215 7.627509 33 H 1.081163 2.855929 3.585435 4.860587 5.904308 34 H 4.396954 2.661719 1.921873 2.470148 3.062148 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125451 5.740512 5.870911 4.948539 5.668872 37 H 8.625036 6.561762 6.816812 6.309118 7.040340 38 H 10.098415 8.346786 8.551263 8.271039 8.857037 39 H 8.614875 7.279940 6.928085 7.069148 7.210623 40 H 6.837023 5.136386 4.614067 4.607229 4.787251 41 H 4.018401 3.823965 2.724617 3.859937 3.813273 42 H 5.519595 6.129933 5.434742 6.172663 6.057211 43 H 4.997024 5.073686 4.697672 5.095518 5.347399 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068619 4.220158 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511152 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749223 10.281070 6.755796 27 C 4.868264 7.229989 6.544776 10.512209 7.359940 28 C 6.122605 8.522773 7.897450 11.846482 8.739526 29 C 6.573671 8.983919 8.545632 12.897838 9.538790 30 C 5.869168 8.214628 7.958926 12.719611 9.088172 31 C 4.527882 6.852949 6.606897 11.479986 7.760440 32 H 6.768061 7.946502 7.060658 8.903965 7.156901 33 H 5.721276 7.616406 7.214044 11.287641 8.079030 34 H 2.423392 4.170880 3.155665 7.093390 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825935 2.737575 2.728297 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183334 5.881609 4.632052 2.674488 3.407299 40 H 3.779788 4.033564 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609181 43 H 6.515033 8.776669 8.662086 13.614936 9.866105 44 H 3.376791 5.133218 5.001446 9.872541 6.121817 45 H 2.554158 3.920921 3.532018 8.118899 4.475609 46 H 2.763857 4.791739 4.182528 8.565539 5.078165 47 H 2.689344 4.480405 4.393036 9.430201 5.579035 48 H 3.434342 5.703703 5.399235 10.233816 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029980 9.070173 9.021977 7.912650 6.702646 27 C 8.693302 9.599899 9.351898 8.128964 7.045067 28 C 10.076063 10.982806 10.710407 9.465645 8.406344 29 C 10.839051 11.845443 11.699284 10.509178 9.368526 30 C 10.323045 11.429460 11.446216 10.350780 9.121017 31 C 8.969691 10.100014 10.178272 9.135257 7.873625 32 H 7.939988 8.388776 8.111184 7.339612 6.831255 33 H 9.098653 10.063221 10.119455 9.214468 8.156668 34 H 5.101064 5.995393 5.840149 4.722258 3.528112 35 H 6.800790 8.069976 8.397428 7.540840 6.166309 36 H 2.928297 4.248916 5.272145 5.287051 4.290779 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244144 9.036087 8.656837 7.381834 6.399264 42 H 11.916341 12.911683 12.736607 11.525923 10.407270 43 H 11.054626 12.213242 12.312955 11.263369 10.000967 44 H 7.088620 8.245712 8.555096 7.776986 6.541140 45 H 5.419231 6.517925 6.812280 6.091313 4.901683 46 H 6.433256 7.420249 7.299554 6.144491 4.914647 47 H 6.774078 7.930424 8.086453 7.124091 5.812641 48 H 7.826001 8.928269 8.927693 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418134 7.181268 7.194995 33 H 3.148051 3.671410 4.080011 4.070451 3.593779 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294817 8.306243 9.593928 10.024524 9.210550 37 H 8.335430 9.139991 10.509786 11.159157 10.518696 38 H 10.049584 10.624880 12.009999 12.843258 12.381167 39 H 8.134143 8.165349 9.447633 10.583629 10.567294 40 H 5.881413 6.107221 7.446033 8.457279 8.301788 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438065 5.221077 47 H 4.004030 4.723070 5.635209 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431164 5.025820 4.972433 0.000000 35 H 2.829447 7.117593 4.766479 3.474617 0.000000 36 H 7.850856 8.751707 8.539428 5.213479 5.205136 37 H 9.141918 8.403150 9.278325 5.631112 6.814869 38 H 11.035656 9.149006 10.906014 7.020026 8.938918 39 H 9.429277 7.385830 9.487562 5.010218 8.078594 40 H 7.113816 6.459297 7.565810 2.740131 5.624286 41 H 3.368892 5.262532 4.235294 3.170663 4.520359 42 H 3.389605 7.961203 4.837425 6.929718 6.060475 43 H 2.135752 7.984406 4.096579 6.552621 4.572643 44 H 2.806451 5.153991 2.676922 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405781 6.245019 2.639538 3.062179 47 H 4.424393 8.587177 6.821992 3.871031 2.512281 48 H 3.062549 7.870444 5.725252 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301625 4.959089 4.305484 0.000000 40 H 4.763441 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801692 10.082836 7.316285 5.416279 42 H 11.087528 12.242287 13.914802 11.558855 9.475864 43 H 9.723421 11.167086 13.133722 11.532100 9.223470 44 H 6.023884 7.103644 9.055047 8.290378 6.096588 45 H 4.826065 5.525827 7.338611 6.660678 4.587164 46 H 5.803146 6.868308 8.444939 6.372305 4.036959 47 H 5.371110 6.958251 8.858604 7.544064 5.157579 48 H 6.700435 8.105748 9.917382 8.081584 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194341 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056356 4.762130 4.403986 47 H 4.891517 6.870276 5.982082 4.903900 4.822650 48 H 3.550610 5.129083 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600844851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000040 0.000004 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3496. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000005 0.000000585 0.000000270 2 9 0.000000347 0.000001041 0.000000621 3 9 -0.000000281 0.000000472 -0.000000072 4 8 -0.000000070 -0.000000022 -0.000000105 5 7 0.000000649 -0.000000067 0.000000417 6 7 0.000000615 -0.000000500 0.000000297 7 7 0.000000996 -0.000000406 0.000000494 8 7 -0.000000148 0.000000012 -0.000000165 9 7 -0.000000477 -0.000002028 -0.000001140 10 6 0.000000821 -0.000000727 0.000000351 11 6 0.000000709 -0.000000155 0.000000540 12 6 0.000000472 0.000000166 0.000000367 13 6 0.000000038 0.000000387 0.000000144 14 6 -0.000000182 0.000000499 0.000000105 15 6 -0.000000551 0.000000829 -0.000000103 16 6 -0.000000140 0.000000449 0.000000167 17 6 -0.000000101 0.000000197 0.000000003 18 6 -0.000000129 -0.000000105 -0.000000224 19 6 -0.000000297 -0.000001754 -0.000000867 20 6 -0.000000206 -0.000000534 -0.000000419 21 6 -0.000000108 -0.000000725 -0.000000304 22 6 -0.000000228 -0.000001098 -0.000000525 23 6 -0.000000334 -0.000001326 -0.000000755 24 6 -0.000000416 -0.000001107 -0.000000792 25 6 -0.000000394 -0.000000707 -0.000000611 26 6 0.000000034 0.000000543 0.000000203 27 6 -0.000000159 0.000000424 0.000000081 28 6 -0.000000222 0.000000663 0.000000149 29 6 -0.000000007 0.000000963 0.000000345 30 6 0.000000123 0.000001124 0.000000570 31 6 0.000000136 0.000000937 0.000000479 32 1 0.000000895 -0.000001024 0.000000260 33 1 0.000000843 0.000000249 0.000000700 34 1 -0.000000173 -0.000000123 -0.000000112 35 1 -0.000000007 0.000000878 0.000000334 36 1 -0.000000062 0.000000117 0.000000026 37 1 0.000000038 -0.000000608 -0.000000186 38 1 -0.000000082 -0.000001275 -0.000000536 39 1 -0.000000567 -0.000001276 -0.000000931 40 1 -0.000000457 -0.000000589 -0.000000557 41 1 -0.000000266 0.000000153 -0.000000126 42 1 -0.000000052 0.000001143 0.000000402 43 1 0.000000247 0.000001402 0.000000709 44 1 0.000000591 0.000000427 0.000000620 45 1 0.000000468 0.000000022 0.000000327 46 1 -0.000000674 0.000000537 -0.000000289 47 1 -0.000000669 0.000000975 -0.000000123 48 1 -0.000000567 0.000000962 -0.000000040 ------------------------------------------------------------------- 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 0.000000130 RMS 0.000000032 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= -3.46D-11 DEPred=-1.32D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00294 0.00324 0.00413 0.00667 Eigenvalues --- 0.00811 0.00961 0.01131 0.01414 0.01639 Eigenvalues --- 0.01808 0.01928 0.02053 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02193 Eigenvalues --- 0.02204 0.02211 0.02220 0.02237 0.02243 Eigenvalues --- 0.02258 0.02263 0.02275 0.02297 0.02423 Eigenvalues --- 0.02500 0.02537 0.03237 0.04659 0.04690 Eigenvalues --- 0.04876 0.05146 0.05483 0.05555 0.05596 Eigenvalues --- 0.05793 0.05978 0.06747 0.06889 0.07348 Eigenvalues --- 0.07458 0.08524 0.08584 0.09848 0.12776 Eigenvalues --- 0.15144 0.15609 0.15785 0.15864 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16924 0.18419 Eigenvalues --- 0.19004 0.19355 0.20902 0.22019 0.22101 Eigenvalues --- 0.22415 0.22963 0.23289 0.23422 0.23991 Eigenvalues --- 0.24429 0.24658 0.24863 0.24946 0.25014 Eigenvalues --- 0.25171 0.25326 0.25816 0.26125 0.27361 Eigenvalues --- 0.27837 0.29572 0.29810 0.30638 0.31463 Eigenvalues --- 0.33012 0.33697 0.34419 0.34503 0.34506 Eigenvalues --- 0.34593 0.34696 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35469 0.35495 0.35496 0.35673 Eigenvalues --- 0.35829 0.35971 0.36103 0.36650 0.36975 Eigenvalues --- 0.40061 0.40262 0.41121 0.42093 0.42460 Eigenvalues --- 0.43019 0.44669 0.45516 0.46020 0.46738 Eigenvalues --- 0.46876 0.46978 0.47606 0.47775 0.48080 Eigenvalues --- 0.48337 0.49153 0.49565 0.51014 0.51534 Eigenvalues --- 0.52611 0.53960 0.54394 0.56561 0.59610 Eigenvalues --- 0.63352 0.67711 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.60735035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82695062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.277431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976607 6.695389 2 9 0 -1.994764 10.815132 2.800209 3 9 0 2.386993 9.360145 -0.036058 4 8 0 1.081037 8.426397 4.479611 5 7 0 1.111823 11.204078 5.090518 6 7 0 2.122453 10.931597 5.940781 7 7 0 2.691258 12.623072 4.552814 8 7 0 -0.489715 7.380873 6.490456 9 7 0 3.765522 4.212391 11.970405 10 6 0 3.042676 11.807300 5.578971 11 6 0 1.467963 12.209515 4.271976 12 6 0 -0.110353 10.433932 5.116187 13 6 0 -0.055257 9.193685 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366127 7.118936 3.456154 16 6 0 -1.476022 7.894197 5.808476 17 6 0 -2.183964 7.277352 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980425 4.692459 11.260117 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115391 6.360289 10.059255 22 6 0 0.815458 5.786649 10.908693 23 6 0 2.015179 5.282157 10.387290 24 6 0 2.268707 5.360206 9.011603 25 6 0 1.328074 5.933209 8.170885 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185376 9.289435 1.978297 28 6 0 1.299918 9.719918 0.665793 29 6 0 0.336112 10.505727 0.054414 30 6 0 -0.782376 10.869070 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000058 11.862252 6.079878 33 1 0 0.813332 12.606008 3.508323 34 1 0 0.898009 7.979859 5.329454 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733960 7.069996 8.957307 37 1 0 -1.029288 6.766951 10.479607 38 1 0 0.623730 5.734119 11.974937 39 1 0 3.197103 4.969593 8.608865 40 1 0 1.518938 5.987337 7.104957 41 1 0 1.958302 8.675425 2.423414 42 1 0 0.459680 10.823441 -0.974743 43 1 0 -1.569166 11.481951 0.371104 44 1 0 -0.941530 11.084426 4.839190 45 1 0 -0.251352 10.109632 6.148701 46 1 0 -0.485231 6.498885 3.638143 47 1 0 -2.260581 6.517141 3.635747 48 1 0 -1.365660 7.427278 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441368 3.879134 5.595349 2.844234 0.000000 6 N 5.931135 5.179598 6.185632 3.081492 1.348542 7 N 7.626776 5.319687 5.638884 4.495581 2.190270 8 N 2.553703 5.260916 7.401915 2.757513 4.375116 9 N 9.342813 12.683437 13.136014 9.004238 10.161626 10 C 7.211561 5.837955 6.160116 4.060434 2.081023 11 C 6.590680 4.012590 5.246206 3.808517 1.344526 12 C 4.083920 3.009996 5.825409 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806221 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770205 4.068424 5.337583 19 C 8.183175 11.567613 12.236953 7.970272 9.162794 20 C 3.979681 7.629904 9.467248 4.744796 6.048233 21 C 4.695256 8.721893 10.824805 6.068993 7.046750 22 C 6.069253 9.946382 11.620119 6.954991 7.955346 23 C 6.759236 10.210645 11.198857 6.757185 7.996311 24 C 6.292593 9.301334 9.893112 5.599200 7.131909 25 C 4.977815 7.982393 8.956513 4.461225 6.108804 26 C 5.260866 2.372478 3.623988 2.357418 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607705 4.795986 4.704846 31 C 5.602150 1.352677 4.066154 3.684582 3.675061 32 H 7.998874 6.913073 6.801999 4.783998 3.123128 33 H 6.772050 3.405006 5.057140 4.299326 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244468 10.599507 6.036869 6.843445 37 H 4.419114 8.734590 11.356709 6.573217 7.301693 38 H 6.765921 10.809665 12.669695 7.977306 8.806470 39 H 7.118197 9.739934 9.729744 5.786016 7.456270 40 H 4.921997 7.361017 7.945027 3.610155 5.606969 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146850 2.310685 6.149817 3.359343 2.072134 45 H 3.494248 3.840523 6.765637 2.719265 2.043480 46 H 4.204418 4.648743 5.471401 2.622320 5.176757 47 H 3.462215 4.386515 6.569991 3.940022 5.954566 48 H 4.608831 3.468040 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430684 0.000000 9 N 9.176261 11.265623 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952667 0.000000 11 C 2.201441 1.321496 5.663033 11.335722 2.085602 12 C 2.431676 3.599826 3.369524 10.035451 3.470145 13 C 3.293658 4.409069 2.965409 10.001796 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925356 3.169179 10.357331 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029072 8.036070 2.305424 7.756024 7.344843 18 C 5.241614 7.365607 1.377539 6.858436 6.547517 19 C 8.243682 10.390676 6.482214 1.162477 9.104958 20 C 5.630086 7.867032 2.461140 5.389752 6.853888 21 C 6.547261 8.798899 3.730689 4.829850 7.727630 22 C 7.270411 9.521161 4.875023 3.508333 8.343541 23 C 7.190210 9.401448 5.085707 2.591207 8.170262 24 C 6.363311 8.532794 4.248313 3.508909 7.344863 25 C 5.530668 7.726770 2.867739 4.831016 6.645512 26 C 4.018180 4.363532 4.421577 11.335379 4.647607 27 C 4.390454 4.473138 5.177654 11.501119 4.770122 28 C 5.474507 5.047085 6.526914 12.814301 5.615486 29 C 6.166174 5.501406 7.202037 13.905315 6.288109 30 C 5.907765 5.408301 6.683562 13.778333 6.195137 31 C 4.902541 4.858825 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356838 9.657830 1.081900 33 H 3.230216 2.148920 6.155735 12.279049 3.145710 34 H 3.253574 5.037692 1.905908 8.155898 4.394447 35 H 5.082958 6.123496 3.320575 10.941019 6.138318 36 H 6.898996 8.925761 3.349424 7.712842 8.199069 37 H 6.919442 9.124883 4.072022 5.633690 8.124176 38 H 8.103764 10.335389 5.833618 3.490922 9.145667 39 H 6.619595 8.676588 4.888206 3.492335 7.480531 40 H 5.115198 7.205606 2.520762 5.645366 6.206641 41 H 4.182001 4.544831 4.920313 10.692509 4.576248 42 H 7.113437 6.226757 8.275374 14.906757 7.112736 43 H 6.704643 6.077834 7.445167 14.691806 6.963966 44 H 3.259578 3.955577 4.080088 10.965192 4.116275 45 H 2.520676 4.186071 2.760388 9.208961 3.749305 46 H 5.634811 6.959337 2.985567 9.629306 6.662748 47 H 6.634123 7.914804 3.468625 10.540034 7.738633 48 H 6.076927 6.932235 4.175812 11.318467 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811628 3.912248 4.669272 18 C 6.669371 4.379720 4.263889 3.667465 4.342959 19 C 10.374381 8.959089 8.918765 8.913598 9.256465 20 C 7.386078 5.359539 5.276006 4.929745 5.473943 21 C 8.379323 6.405350 6.522844 6.142215 6.763197 22 C 9.258779 7.483815 7.588428 7.339775 7.878746 23 C 9.256609 7.670932 7.620008 7.537296 7.927650 24 C 8.367693 6.824725 6.587849 6.593390 6.867908 25 C 7.390066 5.626433 5.332693 5.231830 5.558180 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723934 3.582616 2.532694 3.619726 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653925 29 C 4.687409 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211551 6.628214 7.627511 33 H 1.081162 2.855930 3.585424 4.860583 5.904297 34 H 4.396942 2.661719 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668866 37 H 8.625106 6.561818 6.816844 6.309129 7.040330 38 H 10.098470 8.346830 8.551287 8.271045 8.857027 39 H 8.614813 7.279908 6.928064 7.069141 7.210630 40 H 6.836950 5.136341 4.614035 4.607221 4.787263 41 H 4.018383 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997029 5.073686 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175739 46 H 6.068608 4.220158 2.782993 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281073 6.755798 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958929 12.719614 9.088174 31 C 4.527883 6.852952 6.606900 11.479989 7.760444 32 H 6.768055 7.946499 7.060653 8.903957 7.156896 33 H 5.721277 7.616420 7.214051 11.287641 8.079036 34 H 2.423391 4.170880 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746593 6.893157 42 H 7.638028 10.050814 9.622205 13.915275 10.609183 43 H 6.515034 8.776672 8.662089 13.614939 9.866108 44 H 3.376797 5.133231 5.001458 9.872551 6.121829 45 H 2.554158 3.920930 3.532028 8.118911 4.475621 46 H 2.763857 4.791735 4.182525 8.565537 5.078162 47 H 2.689343 4.480397 4.393030 9.430197 5.579029 48 H 3.434342 5.703699 5.399233 10.233815 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021979 7.912638 6.702633 27 C 8.693317 9.599912 9.351898 8.128950 7.045052 28 C 10.076077 10.982819 10.710407 9.465631 8.406329 29 C 10.839066 11.845457 11.699286 10.509165 9.368512 30 C 10.323062 11.429475 11.446219 10.350768 9.121004 31 C 8.969709 10.100030 10.178276 9.135246 7.873613 32 H 7.940022 8.388807 8.111177 7.339563 6.831205 33 H 9.098694 10.063256 10.119457 9.214436 8.156634 34 H 5.101078 5.995406 5.840151 4.722247 3.528096 35 H 6.800797 8.069982 8.397429 7.540836 6.166305 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656837 7.381820 6.399247 42 H 11.916356 12.911696 12.736608 11.525910 10.407257 43 H 11.054643 12.213258 12.312959 11.263358 10.000956 44 H 7.088657 8.245745 8.555108 7.776975 6.541126 45 H 5.419270 6.517959 6.812291 6.091301 4.901665 46 H 6.433247 7.420240 7.299552 6.144496 4.914653 47 H 6.774060 7.930408 8.086448 7.124098 5.812650 48 H 7.825995 8.928264 8.927691 7.816102 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418152 7.181287 7.195011 33 H 3.148034 3.671383 4.079983 4.070431 3.593769 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335459 9.140017 10.509812 11.159185 10.518726 38 H 10.049607 10.624901 12.010019 12.843280 12.381191 39 H 8.134120 8.165324 9.447608 10.583605 10.567272 40 H 5.881383 6.107189 7.446003 8.457251 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723068 5.635208 5.956307 5.402182 48 H 2.662845 3.187458 3.923791 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025815 4.972418 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850859 8.751704 8.539446 5.213480 5.205135 37 H 9.141949 8.403215 9.278395 5.631136 6.814882 38 H 11.035680 9.149062 10.906070 7.020045 8.938926 39 H 9.429256 7.385747 9.487503 5.010197 8.078586 40 H 7.113789 6.459208 7.565743 2.740093 5.624277 41 H 3.368892 5.262543 4.235264 3.170663 4.520359 42 H 3.389605 7.961224 4.837406 6.929718 6.060476 43 H 2.135752 7.984422 4.096578 6.552620 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024794 46 H 4.246086 7.405781 6.245003 2.639539 3.062179 47 H 4.424392 8.587176 6.821985 3.871031 2.512282 48 H 3.062547 7.870450 5.725240 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082855 7.316258 5.416245 42 H 11.087529 12.242314 13.914824 11.558831 9.475837 43 H 9.723424 11.167117 13.133747 11.532079 9.223446 44 H 6.023898 7.103703 9.055093 8.290351 6.096550 45 H 4.826075 5.525888 7.338659 6.660650 4.587120 46 H 5.803142 6.868296 8.444927 6.372315 4.036976 47 H 5.371101 6.958225 8.858581 7.544079 5.157604 48 H 6.700430 8.105741 9.917375 8.081589 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393227 6.056352 4.762132 4.403986 47 H 4.891515 6.870274 5.982081 4.903902 4.822648 48 H 3.550611 5.129081 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600255796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000035 -0.000004 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000042 0.000000567 0.000000210 2 9 0.000000303 0.000001069 0.000000649 3 9 -0.000000362 0.000000508 -0.000000019 4 8 -0.000000091 0.000000006 -0.000000209 5 7 0.000000506 -0.000000119 0.000000292 6 7 0.000000822 -0.000000602 0.000000476 7 7 0.000000760 -0.000000539 0.000000544 8 7 -0.000000105 -0.000000027 -0.000000055 9 7 -0.000000451 -0.000002032 -0.000001123 10 6 0.000000800 -0.000000642 0.000000199 11 6 0.000001029 0.000000159 0.000000581 12 6 0.000000420 0.000000047 0.000000350 13 6 0.000000083 0.000000358 0.000000197 14 6 -0.000000115 0.000000612 0.000000143 15 6 -0.000000533 0.000000772 -0.000000066 16 6 -0.000000330 0.000000458 -0.000000138 17 6 0.000000043 0.000000174 -0.000000080 18 6 -0.000000233 -0.000000233 0.000000181 19 6 -0.000000256 -0.000001810 -0.000000819 20 6 -0.000000217 -0.000000504 -0.000000351 21 6 -0.000000092 -0.000000695 -0.000000533 22 6 -0.000000205 -0.000001060 -0.000000533 23 6 -0.000000428 -0.000001257 -0.000000806 24 6 -0.000000477 -0.000001125 -0.000000903 25 6 -0.000000456 -0.000000740 -0.000000480 26 6 0.000000007 0.000000560 0.000000284 27 6 -0.000000046 0.000000393 -0.000000024 28 6 -0.000000166 0.000000629 0.000000103 29 6 -0.000000020 0.000000989 0.000000387 30 6 0.000000186 0.000001114 0.000000481 31 6 0.000000048 0.000000980 0.000000425 32 1 0.000000868 -0.000001038 0.000000251 33 1 0.000000810 0.000000220 0.000000721 34 1 -0.000000178 -0.000000150 -0.000000062 35 1 -0.000000017 0.000000892 0.000000324 36 1 0.000000028 0.000000133 0.000000012 37 1 0.000000071 -0.000000546 -0.000000180 38 1 -0.000000036 -0.000001246 -0.000000504 39 1 -0.000000575 -0.000001319 -0.000000900 40 1 -0.000000479 -0.000000619 -0.000000596 41 1 -0.000000252 0.000000145 -0.000000116 42 1 -0.000000046 0.000001132 0.000000426 43 1 0.000000247 0.000001393 0.000000736 44 1 0.000000559 0.000000453 0.000000546 45 1 0.000000455 0.000000026 0.000000412 46 1 -0.000000672 0.000000536 -0.000000289 47 1 -0.000000685 0.000000976 -0.000000113 48 1 -0.000000564 0.000001001 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 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 0.000000215 RMS 0.000000054 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= 4.37D-11 DEPred=-1.28D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00287 0.00324 0.00410 0.00651 Eigenvalues --- 0.00816 0.00964 0.01142 0.01413 0.01638 Eigenvalues --- 0.01808 0.01928 0.02055 0.02070 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02189 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02262 0.02276 0.02297 0.02425 Eigenvalues --- 0.02499 0.02540 0.03238 0.04660 0.04690 Eigenvalues --- 0.04911 0.05150 0.05482 0.05552 0.05596 Eigenvalues --- 0.05820 0.06012 0.06746 0.06897 0.07365 Eigenvalues --- 0.07455 0.08531 0.08588 0.09864 0.12769 Eigenvalues --- 0.15084 0.15604 0.15798 0.15874 0.15963 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16084 0.16178 0.16900 0.18496 Eigenvalues --- 0.19005 0.19370 0.20864 0.22023 0.22192 Eigenvalues --- 0.22513 0.22963 0.23281 0.23423 0.23988 Eigenvalues --- 0.24446 0.24678 0.24864 0.24949 0.25014 Eigenvalues --- 0.25169 0.25323 0.25815 0.26161 0.27321 Eigenvalues --- 0.27830 0.29571 0.29803 0.30620 0.31458 Eigenvalues --- 0.32998 0.33692 0.34434 0.34504 0.34514 Eigenvalues --- 0.34606 0.34695 0.34798 0.35338 0.35420 Eigenvalues --- 0.35429 0.35467 0.35496 0.35496 0.35673 Eigenvalues --- 0.35830 0.35971 0.36126 0.36642 0.36975 Eigenvalues --- 0.40068 0.40238 0.41161 0.42114 0.42457 Eigenvalues --- 0.43002 0.44704 0.45512 0.46031 0.46744 Eigenvalues --- 0.46871 0.46971 0.47600 0.47775 0.48080 Eigenvalues --- 0.48331 0.49160 0.49537 0.50999 0.51650 Eigenvalues --- 0.52642 0.53970 0.54418 0.56557 0.59591 Eigenvalues --- 0.63286 0.67707 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.22490765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84011583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00000 -0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 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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 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.262869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976604 6.695384 2 9 0 -1.994763 10.815126 2.800209 3 9 0 2.387007 9.360165 -0.036051 4 8 0 1.081041 8.426393 4.479610 5 7 0 1.111813 11.204080 5.090521 6 7 0 2.122455 10.931596 5.940767 7 7 0 2.691223 12.623104 4.552826 8 7 0 -0.489713 7.380861 6.490450 9 7 0 3.765514 4.212380 11.970406 10 6 0 3.042664 11.807317 5.578962 11 6 0 1.467931 12.209537 4.271993 12 6 0 -0.110357 10.433922 5.116191 13 6 0 -0.055254 9.193679 4.184244 14 6 0 -1.352892 8.342832 4.379031 15 6 0 -1.366115 7.118927 3.456147 16 6 0 -1.476019 7.894186 5.808469 17 6 0 -2.183961 7.277353 8.050512 18 6 0 -0.864688 7.031795 7.769184 19 6 0 2.980419 4.692450 11.260118 20 6 0 0.122880 6.437195 8.679384 21 6 0 -0.115363 6.360348 10.059260 22 6 0 0.815484 5.786706 10.908700 23 6 0 2.015175 5.282151 10.387289 24 6 0 2.268676 5.360140 9.011594 25 6 0 1.328046 5.933146 8.170876 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185384 9.289442 1.978301 28 6 0 1.299928 9.719930 0.665798 29 6 0 0.336121 10.505738 0.054419 30 6 0 -0.782370 10.869074 0.796881 31 6 0 -0.895015 10.438602 2.108457 32 1 0 4.000051 11.862271 6.079860 33 1 0 0.813286 12.606036 3.508356 34 1 0 0.898013 7.979851 5.329451 35 1 0 -2.211510 8.977287 4.142460 36 1 0 -2.733955 7.069999 8.957306 37 1 0 -1.029236 6.767063 10.479616 38 1 0 0.623778 5.734224 11.974951 39 1 0 3.197050 4.969478 8.608851 40 1 0 1.518888 5.987228 7.104941 41 1 0 1.958312 8.675433 2.423417 42 1 0 0.459691 10.823456 -0.974736 43 1 0 -1.569162 11.481954 0.371109 44 1 0 -0.941539 11.084410 4.839197 45 1 0 -0.251351 10.109619 6.148705 46 1 0 -0.485218 6.498877 3.638140 47 1 0 -2.260569 6.517129 3.635736 48 1 0 -1.365643 7.427270 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916294 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441358 3.879126 5.595345 2.844240 0.000000 6 N 5.931136 5.179590 6.185607 3.081487 1.348542 7 N 7.626765 5.319672 5.638893 4.495601 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375122 9 N 9.342811 12.683436 13.136018 9.004239 10.161635 10 C 7.211559 5.837943 6.160099 4.060441 2.081023 11 C 6.590664 4.012577 5.246224 3.808539 1.344527 12 C 4.083908 3.009996 5.825408 2.419677 1.444818 13 C 4.031217 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712554 3.806224 5.595043 2.957282 5.049731 16 C 1.734629 4.224999 7.157547 2.930473 4.262362 17 C 1.713050 6.333822 9.519682 4.973115 5.919700 18 C 2.540641 6.346761 8.770206 4.068423 5.337580 19 C 8.183173 11.567611 12.236957 7.970273 9.162802 20 C 3.979680 7.629900 9.467250 4.744795 6.048232 21 C 4.695257 8.721870 10.824789 6.068973 7.046707 22 C 6.069254 9.946362 11.620106 6.954975 7.955311 23 C 6.759235 10.210641 11.198861 6.757185 7.996316 24 C 6.292589 9.301348 9.893133 5.599220 7.131955 25 C 4.977812 7.982408 8.956534 4.461249 6.108854 26 C 5.260862 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835364 3.614983 2.350884 4.945795 5.143121 30 C 6.922452 2.342249 3.607704 4.795986 4.704838 31 C 5.602145 1.352678 4.066154 3.684582 3.675054 32 H 7.998876 6.913061 6.801971 4.784002 3.123128 33 H 6.772026 3.404992 5.057183 4.299354 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240131 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447727 7.244461 10.599508 6.036867 6.843434 37 H 4.419116 8.734549 11.356678 6.573182 7.301614 38 H 6.765924 10.809634 12.669672 7.977280 8.806411 39 H 7.118193 9.739961 9.729781 5.786052 7.456349 40 H 4.921990 7.361050 7.945068 3.610208 5.607062 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869063 4.502735 2.595553 5.990148 6.112076 43 H 7.364160 2.554667 4.507664 5.765397 5.434858 44 H 4.146830 2.310685 6.149819 3.359343 2.072133 45 H 3.494238 3.840527 6.765635 2.719263 2.043481 46 H 4.204424 4.648748 5.471409 2.622319 5.176760 47 H 3.462227 4.386517 6.569994 3.940021 5.954567 48 H 4.608838 3.468045 4.877591 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442217 6.430696 0.000000 9 N 9.176276 11.265650 7.627329 0.000000 10 C 1.320823 1.357194 5.736027 9.952694 0.000000 11 C 2.201441 1.321495 5.663041 11.335739 2.085602 12 C 2.431677 3.599826 3.369522 10.035448 3.470145 13 C 3.293652 4.409076 2.965408 10.001796 4.286425 14 C 4.606381 5.891163 2.475592 10.044286 5.723932 15 C 5.734100 6.925364 3.169177 10.357328 6.776775 16 C 4.710879 6.426914 1.304377 8.888129 5.981953 17 C 6.029074 8.036061 2.305424 7.756022 7.344844 18 C 5.241620 7.365610 1.377539 6.858435 6.547525 19 C 8.243696 10.390701 6.482214 1.162477 9.104983 20 C 5.630094 7.867041 2.461139 5.389751 6.853900 21 C 6.547223 8.798856 3.730683 4.829850 7.727592 22 C 7.270380 9.521128 4.875018 3.508333 8.343512 23 C 7.190222 9.401468 5.085706 2.591207 8.170284 24 C 6.363370 8.532867 4.248317 3.508909 7.344938 25 C 5.530730 7.726842 2.867744 4.831016 6.645586 26 C 4.018165 4.363533 4.421577 11.335379 4.647598 27 C 4.390434 4.473146 5.177656 11.501121 4.770110 28 C 5.474485 5.047089 6.526916 12.814303 5.615469 29 C 6.166152 5.501400 7.202038 13.905317 6.288088 30 C 5.907748 5.408289 6.683562 13.778334 6.195118 31 C 4.902527 4.858816 5.358723 12.559634 5.424307 32 H 2.100207 2.150286 6.356854 9.657866 1.081900 33 H 3.230217 2.148920 6.155741 12.279064 3.145710 34 H 3.253577 5.037713 1.905910 8.155898 4.394460 35 H 5.082960 6.123493 3.320575 10.941019 6.138318 36 H 6.898997 8.925749 3.349423 7.712838 8.199068 37 H 6.919367 9.124795 4.072012 5.633692 8.124096 38 H 8.103707 10.335325 5.833612 3.490922 9.145607 39 H 6.619689 8.676705 4.888212 3.492334 7.480649 40 H 5.115307 7.205728 2.520772 5.645366 6.206766 41 H 4.181981 4.544848 4.920315 10.692513 4.576241 42 H 7.113414 6.226749 8.275375 14.906760 7.112713 43 H 6.704627 6.077817 7.445167 14.691806 6.963946 44 H 3.259581 3.955572 4.080081 10.965185 4.116275 45 H 2.520682 4.186070 2.760385 9.208954 3.749309 46 H 5.634806 6.959352 2.985564 9.629302 6.662752 47 H 6.634123 7.914811 3.468625 10.540032 7.738636 48 H 6.076919 6.932241 4.175810 11.318463 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965560 2.519001 1.503242 2.479219 17 C 7.206938 4.782677 4.811624 3.912249 4.669279 18 C 6.669368 4.379710 4.263886 3.667465 4.342961 19 C 10.374396 8.959086 8.918764 8.913597 9.256462 20 C 7.386080 5.359530 5.276003 4.929745 5.473944 21 C 8.379278 6.405308 6.522821 6.142208 6.763204 22 C 9.258743 7.483780 7.588409 7.339769 7.878752 23 C 9.256620 7.670926 7.620006 7.537295 7.927648 24 C 8.367751 6.824751 6.587866 6.593394 6.867898 25 C 7.390125 5.626463 5.332713 5.231835 5.558169 26 C 3.299731 2.514494 1.523586 2.534747 2.994849 27 C 3.723952 3.582616 2.532694 3.619726 3.661326 28 C 4.385318 4.722784 3.806957 4.766755 4.653928 29 C 4.687414 5.081932 4.350877 5.121835 5.093118 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660685 3.108404 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211549 6.628217 7.627510 33 H 1.081162 2.855929 3.585439 4.860587 5.904311 34 H 4.396961 2.661720 1.921873 2.470147 3.062146 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125445 5.740506 5.870909 4.948539 5.668874 37 H 8.625019 6.561747 6.816804 6.309115 7.040342 38 H 10.098407 8.346778 8.551258 8.271037 8.857037 39 H 8.614909 7.279957 6.928095 7.069149 7.210615 40 H 6.837056 5.136405 4.614079 4.607231 4.787242 41 H 4.018408 3.823965 2.724617 3.859938 3.813274 42 H 5.519595 6.129933 5.434742 6.172663 6.057213 43 H 4.997020 5.073686 4.697672 5.095518 5.347401 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068624 4.220158 2.782993 2.168398 1.092503 47 H 6.834474 4.707061 3.511152 2.170152 1.092914 48 H 5.862970 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719456 3.025734 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942202 3.762443 2.451172 2.423809 25 C 4.158055 3.762389 2.485250 3.716595 1.401809 26 C 3.860725 6.240625 5.749223 10.281073 6.755796 27 C 4.868264 7.229988 6.544776 10.512212 7.359941 28 C 6.122605 8.522773 7.897451 11.846485 8.739527 29 C 6.573671 8.983918 8.545632 12.897841 9.538790 30 C 5.869168 8.214626 7.958926 12.719614 9.088172 31 C 4.527881 6.852948 6.606897 11.479988 7.760441 32 H 6.768064 7.946505 7.060666 8.903990 7.156914 33 H 5.721274 7.616399 7.214044 11.287653 8.079034 34 H 2.423392 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825933 2.737578 2.728296 4.581542 2.162642 38 H 6.862950 5.066149 4.646256 2.673955 3.406733 39 H 6.183335 5.881608 4.632052 2.674488 3.407300 40 H 3.779788 4.033562 2.685847 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622204 13.915277 10.609182 43 H 6.515032 8.776667 8.662085 13.614938 9.866105 44 H 3.376787 5.133210 5.001442 9.872544 6.121816 45 H 2.554157 3.920916 3.532016 8.118903 4.475609 46 H 2.763857 4.791741 4.182526 8.565533 5.078162 47 H 2.689344 4.480409 4.393035 9.430196 5.579032 48 H 3.434342 5.703705 5.399234 10.233812 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029976 9.070170 9.021978 7.912656 6.702652 27 C 8.693299 9.599897 9.351900 8.128970 7.045074 28 C 10.076059 10.982804 10.710409 9.465651 8.406350 29 C 10.839047 11.845441 11.699286 10.509183 9.368532 30 C 10.323041 11.429457 11.446218 10.350785 9.121022 31 C 8.969687 10.100011 10.178274 9.135262 7.873630 32 H 7.939989 8.388782 8.111206 7.339648 6.831287 33 H 9.098646 10.063218 10.119465 9.214489 8.156687 34 H 5.101060 5.995391 5.840151 4.722264 3.528119 35 H 6.800789 8.069975 8.397428 7.540841 6.166310 36 H 2.928299 4.248917 5.272144 5.287049 4.290776 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244141 9.036085 8.656839 7.381841 6.399270 42 H 11.916337 12.911680 12.736609 11.525929 10.407276 43 H 11.054622 12.213239 12.312957 11.263374 10.000972 44 H 7.088610 8.245706 8.555098 7.776995 6.541149 45 H 5.419222 6.517919 6.812282 6.091323 4.901693 46 H 6.433255 7.420247 7.299549 6.144483 4.914639 47 H 6.774080 7.930424 8.086448 7.124081 5.812632 48 H 7.826000 8.928268 8.927688 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617052 5.600409 6.418127 7.181260 7.194988 33 H 3.148056 3.671420 4.080020 4.070456 3.593780 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762247 4.039791 4.996888 5.053579 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210548 37 H 8.335422 9.139984 10.509779 11.159150 10.518688 38 H 10.049579 10.624876 12.009994 12.843254 12.381162 39 H 8.134153 8.165359 9.447643 10.583638 10.567304 40 H 5.881424 6.107232 7.446044 8.457289 8.301797 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991296 4.929831 4.986118 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321370 3.651469 4.732519 5.438068 5.221079 47 H 4.004030 4.723071 5.635211 5.956310 5.402184 48 H 2.662847 3.187459 3.923793 4.232186 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462240 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025827 4.972440 0.000000 35 H 2.829446 7.117593 4.766476 3.474617 0.000000 36 H 7.850854 8.751709 8.539419 5.213478 5.205136 37 H 9.141910 8.403138 9.278306 5.631105 6.814867 38 H 11.035651 9.149004 10.906005 7.020022 8.938917 39 H 9.429286 7.385879 9.487592 5.010228 8.078596 40 H 7.113825 6.459341 7.565839 2.740146 5.624289 41 H 3.368893 5.262528 4.235306 3.170663 4.520358 42 H 3.389605 7.961193 4.837430 6.929718 6.060474 43 H 2.135752 7.984398 4.096577 6.552621 4.572642 44 H 2.806452 5.153991 2.676919 3.641784 2.556997 45 H 4.104405 4.599015 3.786422 2.555019 3.024800 46 H 4.246091 7.405783 6.245026 2.639535 3.062179 47 H 4.424394 8.587179 6.821993 3.871029 2.512281 48 H 3.062551 7.870443 5.725256 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305487 0.000000 38 H 4.707956 2.456672 0.000000 39 H 6.301622 4.959089 4.305484 0.000000 40 H 4.763437 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801685 10.082832 7.316296 5.416291 42 H 11.087527 12.242279 13.914797 11.558864 9.475874 43 H 9.723418 11.167078 13.133717 11.532108 9.223479 44 H 6.023875 7.103627 9.055037 8.290393 6.096603 45 H 4.826060 5.525810 7.338601 6.660694 4.587182 46 H 5.803148 6.868310 8.444939 6.372294 4.036947 47 H 5.371114 6.958258 8.858607 7.544051 5.157565 48 H 6.700438 8.105748 9.917382 8.081576 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986097 4.529433 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490528 6.393235 6.056358 4.762130 4.403985 47 H 4.891518 6.870277 5.982083 4.903898 4.822650 48 H 3.550610 5.129085 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598727508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1380. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1410 581. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000015 0.000000567 0.000000305 2 9 0.000000380 0.000001029 0.000000600 3 9 -0.000000243 0.000000461 -0.000000102 4 8 -0.000000045 -0.000000025 -0.000000152 5 7 0.000000621 -0.000000141 0.000000487 6 7 0.000000509 -0.000000366 0.000000220 7 7 0.000001177 -0.000000337 0.000000498 8 7 -0.000000205 0.000000058 -0.000000276 9 7 -0.000000503 -0.000002006 -0.000001166 10 6 0.000000834 -0.000000791 0.000000355 11 6 0.000000585 -0.000000296 0.000000623 12 6 0.000000560 0.000000191 0.000000337 13 6 0.000000010 0.000000506 0.000000098 14 6 -0.000000214 0.000000449 0.000000095 15 6 -0.000000551 0.000000850 -0.000000082 16 6 -0.000000052 0.000000373 0.000000285 17 6 -0.000000192 0.000000223 0.000000003 18 6 -0.000000081 -0.000000062 -0.000000353 19 6 -0.000000349 -0.000001723 -0.000000912 20 6 -0.000000173 -0.000000552 -0.000000415 21 6 -0.000000109 -0.000000742 -0.000000262 22 6 -0.000000137 -0.000001149 -0.000000536 23 6 -0.000000340 -0.000001323 -0.000000736 24 6 -0.000000420 -0.000001109 -0.000000708 25 6 -0.000000370 -0.000000706 -0.000000632 26 6 0.000000043 0.000000531 0.000000178 27 6 -0.000000202 0.000000428 0.000000124 28 6 -0.000000256 0.000000665 0.000000184 29 6 0.000000017 0.000000964 0.000000320 30 6 0.000000099 0.000001122 0.000000613 31 6 0.000000138 0.000000914 0.000000508 32 1 0.000000908 -0.000001013 0.000000256 33 1 0.000000824 0.000000286 0.000000666 34 1 -0.000000153 -0.000000176 -0.000000032 35 1 -0.000000001 0.000000878 0.000000336 36 1 -0.000000082 0.000000114 0.000000050 37 1 0.000000024 -0.000000615 -0.000000182 38 1 -0.000000085 -0.000001280 -0.000000552 39 1 -0.000000574 -0.000001260 -0.000000925 40 1 -0.000000454 -0.000000582 -0.000000548 41 1 -0.000000273 0.000000154 -0.000000128 42 1 -0.000000052 0.000001146 0.000000391 43 1 0.000000242 0.000001408 0.000000700 44 1 0.000000601 0.000000421 0.000000639 45 1 0.000000478 0.000000038 0.000000289 46 1 -0.000000680 0.000000545 -0.000000291 47 1 -0.000000667 0.000000968 -0.000000130 48 1 -0.000000568 0.000000962 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 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 0.000000233 RMS 0.000000056 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= 2.50D-11 DEPred=-2.26D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00311 0.00323 0.00420 0.00672 Eigenvalues --- 0.00808 0.00960 0.01130 0.01417 0.01639 Eigenvalues --- 0.01808 0.01928 0.02054 0.02069 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02189 0.02193 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02259 0.02263 0.02276 0.02296 0.02423 Eigenvalues --- 0.02499 0.02540 0.03234 0.04657 0.04691 Eigenvalues --- 0.04879 0.05147 0.05483 0.05552 0.05596 Eigenvalues --- 0.05865 0.05994 0.06747 0.06899 0.07353 Eigenvalues --- 0.07456 0.08520 0.08582 0.09850 0.12774 Eigenvalues --- 0.15108 0.15601 0.15787 0.15865 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16083 0.16179 0.16918 0.18413 Eigenvalues --- 0.18996 0.19360 0.20896 0.22020 0.22107 Eigenvalues --- 0.22421 0.22963 0.23281 0.23428 0.23991 Eigenvalues --- 0.24428 0.24666 0.24862 0.24943 0.25015 Eigenvalues --- 0.25171 0.25325 0.25816 0.26126 0.27393 Eigenvalues --- 0.27836 0.29573 0.29804 0.30631 0.31466 Eigenvalues --- 0.32999 0.33698 0.34416 0.34501 0.34506 Eigenvalues --- 0.34592 0.34696 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35468 0.35495 0.35496 0.35673 Eigenvalues --- 0.35830 0.35971 0.36108 0.36644 0.36968 Eigenvalues --- 0.40065 0.40240 0.41150 0.42109 0.42458 Eigenvalues --- 0.43017 0.44665 0.45517 0.45983 0.46735 Eigenvalues --- 0.46877 0.46977 0.47602 0.47774 0.48081 Eigenvalues --- 0.48333 0.49137 0.49530 0.51038 0.51515 Eigenvalues --- 0.52623 0.53953 0.54392 0.56547 0.59595 Eigenvalues --- 0.63329 0.67664 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.24020859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83800857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.644718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976605 6.695388 2 9 0 -1.994764 10.815133 2.800209 3 9 0 2.386992 9.360145 -0.036058 4 8 0 1.081036 8.426397 4.479610 5 7 0 1.111823 11.204077 5.090520 6 7 0 2.122452 10.931596 5.940784 7 7 0 2.691260 12.623069 4.552816 8 7 0 -0.489715 7.380873 6.490455 9 7 0 3.765525 4.212396 11.970405 10 6 0 3.042677 11.807297 5.578974 11 6 0 1.467965 12.209513 4.271976 12 6 0 -0.110354 10.433931 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366128 7.118937 3.456153 16 6 0 -1.476023 7.894196 5.808475 17 6 0 -2.183965 7.277350 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980427 4.692463 11.260117 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115391 6.360289 10.059254 22 6 0 0.815458 5.786650 10.908692 23 6 0 2.015181 5.282159 10.387289 24 6 0 2.268708 5.360208 9.011602 25 6 0 1.328074 5.933210 8.170885 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299918 9.719917 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869071 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000058 11.862248 6.079883 33 1 0 0.813336 12.606005 3.508323 34 1 0 0.898008 7.979858 5.329453 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733961 7.069994 8.957306 37 1 0 -1.029288 6.766951 10.479606 38 1 0 0.623731 5.734120 11.974937 39 1 0 3.197105 4.969596 8.608865 40 1 0 1.518939 5.987338 7.104957 41 1 0 1.958301 8.675424 2.423414 42 1 0 0.459680 10.823441 -0.974743 43 1 0 -1.569166 11.481952 0.371105 44 1 0 -0.941530 11.084426 4.839190 45 1 0 -0.251353 10.109632 6.148701 46 1 0 -0.485232 6.498886 3.638142 47 1 0 -2.260583 6.517141 3.635746 48 1 0 -1.365661 7.427279 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879134 5.595350 2.844233 0.000000 6 N 5.931134 5.179598 6.185635 3.081492 1.348542 7 N 7.626777 5.319688 5.638884 4.495579 2.190270 8 N 2.553703 5.260916 7.401914 2.757513 4.375115 9 N 9.342813 12.683436 13.136012 9.004237 10.161622 10 C 7.211561 5.837956 6.160118 4.060433 2.081023 11 C 6.590681 4.012591 5.246205 3.808515 1.344526 12 C 4.083921 3.009995 5.825409 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806221 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973116 5.919710 18 C 2.540641 6.346766 8.770204 4.068424 5.337581 19 C 8.183175 11.567612 12.236951 7.970271 9.162790 20 C 3.979680 7.629904 9.467247 4.744795 6.048231 21 C 4.695256 8.721893 10.824804 6.068992 7.046748 22 C 6.069253 9.946381 11.620118 6.954990 7.955343 23 C 6.759236 10.210644 11.198856 6.757184 7.996307 24 C 6.292593 9.301333 9.893111 5.599199 7.131905 25 C 4.977815 7.982392 8.956511 4.461223 6.108801 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621681 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607705 4.795986 4.704847 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998873 6.913074 6.802002 4.783998 3.123128 33 H 6.772052 3.405007 5.057137 4.299324 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734590 11.356708 6.573217 7.301691 38 H 6.765921 10.809664 12.669694 7.977305 8.806467 39 H 7.118197 9.739933 9.729742 5.786014 7.456266 40 H 4.921997 7.361017 7.945026 3.610154 5.606966 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595554 5.990148 6.112085 43 H 7.364166 2.554668 4.507664 5.765397 5.434869 44 H 4.146853 2.310684 6.149816 3.359343 2.072135 45 H 3.494249 3.840523 6.765637 2.719266 2.043480 46 H 4.204418 4.648743 5.471400 2.622320 5.176757 47 H 3.462215 4.386515 6.569990 3.940023 5.954565 48 H 4.608831 3.468040 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176255 11.265615 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952659 0.000000 11 C 2.201441 1.321496 5.663031 11.335716 2.085602 12 C 2.431676 3.599827 3.369524 10.035449 3.470145 13 C 3.293658 4.409068 2.965408 10.001795 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169180 10.357332 6.776773 16 C 4.710872 6.426909 1.304377 8.888129 5.981946 17 C 6.029070 8.036069 2.305424 7.756025 7.344842 18 C 5.241612 7.365605 1.377539 6.858436 6.547514 19 C 8.243676 10.390669 6.482215 1.162477 9.104950 20 C 5.630082 7.867029 2.461139 5.389752 6.853884 21 C 6.547257 8.798895 3.730688 4.829850 7.727625 22 C 7.270406 9.521156 4.875023 3.508333 8.343536 23 C 7.190205 9.401442 5.085707 2.591207 8.170255 24 C 6.363307 8.532787 4.248313 3.508910 7.344856 25 C 5.530664 7.726765 2.867739 4.831016 6.645507 26 C 4.018181 4.363532 4.421576 11.335378 4.647608 27 C 4.390457 4.473137 5.177654 11.501118 4.770123 28 C 5.474510 5.047086 6.526914 12.814299 5.615488 29 C 6.166176 5.501407 7.202037 13.905313 6.288111 30 C 5.907767 5.408302 6.683562 13.778332 6.195139 31 C 4.902542 4.858826 5.358723 12.559633 5.424322 32 H 2.100207 2.150286 6.356835 9.657821 1.081900 33 H 3.230216 2.148920 6.155734 12.279044 3.145710 34 H 3.253574 5.037690 1.905908 8.155897 4.394446 35 H 5.082958 6.123496 3.320575 10.941019 6.138318 36 H 6.898994 8.925760 3.349424 7.712843 8.199068 37 H 6.919439 9.124880 4.072022 5.633690 8.124173 38 H 8.103759 10.335384 5.833618 3.490922 9.145661 39 H 6.619590 8.676581 4.888206 3.492335 7.480524 40 H 5.115194 7.205601 2.520762 5.645366 6.206636 41 H 4.182003 4.544830 4.920312 10.692508 4.576249 42 H 7.113439 6.226758 8.275373 14.906756 7.112738 43 H 6.704645 6.077836 7.445167 14.691805 6.963968 44 H 3.259578 3.955578 4.080088 10.965190 4.116275 45 H 2.520675 4.186071 2.760387 9.208959 3.749305 46 H 5.634811 6.959336 2.985567 9.629308 6.662747 47 H 6.634123 7.914804 3.468626 10.540036 7.738633 48 H 6.076928 6.932235 4.175812 11.318468 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811628 3.912248 4.669272 18 C 6.669370 4.379719 4.263889 3.667465 4.342959 19 C 10.374376 8.959088 8.918764 8.913598 9.256466 20 C 7.386076 5.359538 5.276006 4.929745 5.473944 21 C 8.379321 6.405349 6.522843 6.142215 6.763197 22 C 9.258776 7.483813 7.588427 7.339774 7.878747 23 C 9.256604 7.670930 7.620007 7.537296 7.927651 24 C 8.367688 6.824724 6.587848 6.593390 6.867909 25 C 7.390063 5.626432 5.332692 5.231830 5.558181 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619725 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634223 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211551 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396941 2.661720 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668866 37 H 8.625104 6.561817 6.816843 6.309128 7.040330 38 H 10.098467 8.346828 8.551286 8.271045 8.857028 39 H 8.614808 7.279906 6.928063 7.069141 7.210631 40 H 6.836946 5.136340 4.614034 4.607221 4.787264 41 H 4.018382 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073686 4.697672 5.095518 5.347397 44 H 2.719047 1.091203 2.188455 2.810203 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068607 4.220159 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281071 6.755798 27 C 4.868263 7.229989 6.544776 10.512209 7.359940 28 C 6.122604 8.522773 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897838 9.538790 30 C 5.869169 8.214630 7.958928 12.719613 9.088174 31 C 4.527883 6.852953 6.606900 11.479988 7.760443 32 H 6.768054 7.946496 7.060649 8.903948 7.156891 33 H 5.721277 7.616421 7.214050 11.287637 8.079034 34 H 2.423391 4.170880 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674489 3.407300 40 H 3.779784 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746591 6.893156 42 H 7.638028 10.050814 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662089 13.614938 9.866107 44 H 3.376798 5.133232 5.001458 9.872550 6.121829 45 H 2.554158 3.920930 3.532027 8.118909 4.475620 46 H 2.763857 4.791735 4.182525 8.565539 5.078163 47 H 2.689343 4.480397 4.393031 9.430199 5.579030 48 H 3.434342 5.703699 5.399233 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021978 7.912637 6.702632 27 C 8.693316 9.599911 9.351897 8.128949 7.045051 28 C 10.076076 10.982818 10.710406 9.465630 8.406328 29 C 10.839066 11.845456 11.699284 10.509164 9.368511 30 C 10.323062 11.429474 11.446218 10.350767 9.121003 31 C 8.969708 10.100029 10.178275 9.135245 7.873612 32 H 7.940017 8.388800 8.111169 7.339555 6.831199 33 H 9.098692 10.063254 10.119453 9.214432 8.156631 34 H 5.101078 5.995405 5.840150 4.722245 3.528095 35 H 6.800797 8.069981 8.397429 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656835 7.381818 6.399246 42 H 11.916355 12.911695 12.736607 11.525909 10.407256 43 H 11.054643 12.213257 12.312958 11.263357 10.000955 44 H 7.088656 8.245744 8.555106 7.776974 6.541125 45 H 5.419269 6.517958 6.812290 6.091299 4.901664 46 H 6.433248 7.420241 7.299553 6.144497 4.914654 47 H 6.774061 7.930409 8.086450 7.124100 5.812651 48 H 7.825996 8.928265 8.927692 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418154 7.181290 7.195013 33 H 3.148033 3.671380 4.079981 4.070429 3.593769 34 H 3.193333 3.609407 4.993903 5.875524 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294819 8.306243 9.593928 10.024525 9.210552 37 H 8.335459 9.140017 10.509811 11.159185 10.518726 38 H 10.049606 10.624900 12.010018 12.843280 12.381190 39 H 8.134119 8.165322 9.447606 10.583604 10.567271 40 H 5.881382 6.107188 7.446002 8.457250 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025814 4.972416 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850859 8.751701 8.539447 5.213479 5.205135 37 H 9.141949 8.403210 9.278395 5.631136 6.814882 38 H 11.035680 9.149054 10.906067 7.020044 8.938926 39 H 9.429255 7.385739 9.487498 5.010196 8.078586 40 H 7.113788 6.459203 7.565739 2.740092 5.624277 41 H 3.368892 5.262545 4.235261 3.170662 4.520358 42 H 3.389605 7.961227 4.837405 6.929718 6.060476 43 H 2.135752 7.984424 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024794 46 H 4.246086 7.405780 6.245001 2.639539 3.062179 47 H 4.424392 8.587176 6.821985 3.871031 2.512282 48 H 3.062546 7.870450 5.725238 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082854 7.316256 5.416243 42 H 11.087529 12.242314 13.914823 11.558829 9.475836 43 H 9.723424 11.167117 13.133746 11.532078 9.223445 44 H 6.023899 7.103703 9.055092 8.290349 6.096549 45 H 4.826075 5.525888 7.338657 6.660648 4.587119 46 H 5.803142 6.868296 8.444928 6.372316 4.036977 47 H 5.371101 6.958226 8.858583 7.544081 5.157605 48 H 6.700430 8.105741 9.917376 8.081590 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056352 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550610 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601141842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000037 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2532 550. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000061 0.000000602 0.000000157 2 9 0.000000303 0.000001068 0.000000634 3 9 -0.000000345 0.000000506 -0.000000040 4 8 -0.000000148 0.000000020 -0.000000201 5 7 0.000000690 0.000000023 0.000000318 6 7 0.000000744 -0.000000621 0.000000363 7 7 0.000000710 -0.000000388 0.000000388 8 7 -0.000000295 0.000000031 -0.000000025 9 7 -0.000000428 -0.000002047 -0.000001104 10 6 0.000000777 -0.000000816 0.000000405 11 6 0.000000866 0.000000003 0.000000577 12 6 0.000000456 0.000000068 0.000000388 13 6 0.000000128 0.000000373 0.000000165 14 6 -0.000000140 0.000000607 0.000000149 15 6 -0.000000523 0.000000760 -0.000000082 16 6 -0.000000100 0.000000413 -0.000000061 17 6 0.000000061 0.000000178 -0.000000016 18 6 -0.000000114 -0.000000243 0.000000003 19 6 -0.000000402 -0.000001727 -0.000000946 20 6 -0.000000240 -0.000000504 -0.000000337 21 6 -0.000000074 -0.000000713 -0.000000480 22 6 -0.000000096 -0.000001108 -0.000000571 23 6 -0.000000394 -0.000001276 -0.000000760 24 6 -0.000000502 -0.000001122 -0.000000804 25 6 -0.000000397 -0.000000764 -0.000000480 26 6 0.000000027 0.000000560 0.000000253 27 6 -0.000000112 0.000000416 0.000000024 28 6 -0.000000147 0.000000599 0.000000151 29 6 -0.000000029 0.000001006 0.000000347 30 6 0.000000143 0.000001128 0.000000507 31 6 0.000000120 0.000000938 0.000000462 32 1 0.000000912 -0.000001012 0.000000259 33 1 0.000000864 0.000000212 0.000000747 34 1 -0.000000183 -0.000000131 -0.000000067 35 1 -0.000000016 0.000000885 0.000000327 36 1 0.000000009 0.000000117 0.000000049 37 1 0.000000044 -0.000000547 -0.000000185 38 1 -0.000000052 -0.000001252 -0.000000532 39 1 -0.000000590 -0.000001297 -0.000000902 40 1 -0.000000487 -0.000000606 -0.000000591 41 1 -0.000000256 0.000000156 -0.000000133 42 1 -0.000000043 0.000001133 0.000000414 43 1 0.000000244 0.000001397 0.000000727 44 1 0.000000572 0.000000434 0.000000549 45 1 0.000000449 0.000000041 0.000000394 46 1 -0.000000687 0.000000542 -0.000000296 47 1 -0.000000690 0.000000969 -0.000000117 48 1 -0.000000567 0.000000989 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 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 0.000000205 RMS 0.000000040 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -4.14D-11 DEPred=-2.64D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.67637615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.059278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976607 6.695387 2 9 0 -1.994763 10.815127 2.800209 3 9 0 2.387002 9.360159 -0.036053 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111816 11.204080 5.090520 6 7 0 2.122455 10.931596 5.940771 7 7 0 2.691234 12.623094 4.552820 8 7 0 -0.489714 7.380865 6.490452 9 7 0 3.765516 4.212382 11.970406 10 6 0 3.042669 11.807311 5.578963 11 6 0 1.467941 12.209530 4.271987 12 6 0 -0.110355 10.433925 5.116190 13 6 0 -0.055255 9.193681 4.184244 14 6 0 -1.352893 8.342836 4.379034 15 6 0 -1.366118 7.118930 3.456150 16 6 0 -1.476020 7.894190 5.808472 17 6 0 -2.183961 7.277354 8.050513 18 6 0 -0.864688 7.031796 7.769186 19 6 0 2.980420 4.692452 11.260118 20 6 0 0.122880 6.437196 8.679384 21 6 0 -0.115374 6.360326 10.059258 22 6 0 0.815474 5.786684 10.908698 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268687 5.360163 9.011598 25 6 0 1.328056 5.933168 8.170880 26 6 0 0.068981 9.646647 2.734865 27 6 0 1.185381 9.289440 1.978300 28 6 0 1.299925 9.719926 0.665796 29 6 0 0.336118 10.505734 0.054417 30 6 0 -0.782372 10.869072 0.796880 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000054 11.862265 6.079863 33 1 0 0.813300 12.606027 3.508345 34 1 0 0.898012 7.979854 5.329453 35 1 0 -2.211511 8.977292 4.142463 36 1 0 -2.733957 7.070000 8.957307 37 1 0 -1.029255 6.767022 10.479613 38 1 0 0.623760 5.734185 11.974946 39 1 0 3.197069 4.969519 8.608857 40 1 0 1.518907 5.987267 7.104947 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459687 10.823451 -0.974738 43 1 0 -1.569164 11.481952 0.371107 44 1 0 -0.941536 11.084415 4.839195 45 1 0 -0.251350 10.109624 6.148704 46 1 0 -0.485221 6.498880 3.638141 47 1 0 -2.260572 6.517133 3.635740 48 1 0 -1.365648 7.427272 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441361 3.879129 5.595346 2.844239 0.000000 6 N 5.931135 5.179593 6.185614 3.081489 1.348542 7 N 7.626768 5.319677 5.638888 4.495595 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375120 9 N 9.342812 12.683437 13.136018 9.004240 10.161633 10 C 7.211559 5.837947 6.160103 4.060439 2.081023 11 C 6.590668 4.012581 5.246218 3.808532 1.344526 12 C 4.083911 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712552 3.806223 5.595043 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930473 4.262361 17 C 1.713050 6.333824 9.519682 4.973115 5.919703 18 C 2.540641 6.346762 8.770206 4.068423 5.337581 19 C 8.183174 11.567612 12.236957 7.970273 9.162801 20 C 3.979680 7.629901 9.467249 4.744795 6.048233 21 C 4.695257 8.721878 10.824796 6.068980 7.046724 22 C 6.069254 9.946369 11.620112 6.954981 7.955325 23 C 6.759235 10.210643 11.198860 6.757185 7.996316 24 C 6.292591 9.301343 9.893126 5.599213 7.131940 25 C 4.977813 7.982403 8.956527 4.461240 6.108837 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801978 4.784000 3.123128 33 H 6.772033 3.404996 5.057169 4.299345 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240129 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843437 37 H 4.419115 8.734564 11.356690 6.573195 7.301643 38 H 6.765922 10.809646 12.669681 7.977290 8.806434 39 H 7.118195 9.739951 9.729769 5.786039 7.456322 40 H 4.921993 7.361038 7.945054 3.610189 5.607029 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765398 5.434862 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765635 2.719264 2.043480 46 H 4.204423 4.648746 5.471407 2.622319 5.176759 47 H 3.462224 4.386516 6.569993 3.940021 5.954566 48 H 4.608836 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176273 11.265644 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952688 0.000000 11 C 2.201441 1.321495 5.663038 11.335735 2.085602 12 C 2.431677 3.599826 3.369523 10.035450 3.470145 13 C 3.293654 4.409073 2.965409 10.001797 4.286424 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734101 6.925361 3.169178 10.357328 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029073 8.036064 2.305424 7.756023 7.344844 18 C 5.241619 7.365609 1.377539 6.858435 6.547523 19 C 8.243693 10.390695 6.482214 1.162477 9.104977 20 C 5.630092 7.867039 2.461139 5.389751 6.853898 21 C 6.547239 8.798873 3.730685 4.829850 7.727608 22 C 7.270393 9.521143 4.875020 3.508333 8.343526 23 C 7.190220 9.401464 5.085707 2.591207 8.170279 24 C 6.363351 8.532843 4.248315 3.508909 7.344913 25 C 5.530709 7.726818 2.867743 4.831016 6.645561 26 C 4.018169 4.363532 4.421577 11.335380 4.647600 27 C 4.390440 4.473142 5.177656 11.501121 4.770112 28 C 5.474491 5.047086 6.526915 12.814303 5.615473 29 C 6.166159 5.501401 7.202038 13.905317 6.288094 30 C 5.907753 5.408292 6.683562 13.778334 6.195123 31 C 4.902531 4.858818 5.358723 12.559635 5.424311 32 H 2.100207 2.150286 6.356850 9.657857 1.081900 33 H 3.230217 2.148920 6.155739 12.279060 3.145710 34 H 3.253575 5.037706 1.905909 8.155899 4.394455 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.898997 8.925752 3.349423 7.712839 8.199068 37 H 6.919396 9.124828 4.072016 5.633691 8.124128 38 H 8.103731 10.335351 5.833614 3.490922 9.145632 39 H 6.619656 8.676665 4.888210 3.492334 7.480609 40 H 5.115268 7.205685 2.520769 5.645366 6.206722 41 H 4.181986 4.544841 4.920315 10.692512 4.576242 42 H 7.113421 6.226750 8.275375 14.906760 7.112719 43 H 6.704632 6.077822 7.445167 14.691807 6.963952 44 H 3.259580 3.955573 4.080083 10.965188 4.116275 45 H 2.520680 4.186070 2.760386 9.208957 3.749308 46 H 5.634807 6.959346 2.985564 9.629303 6.662750 47 H 6.634123 7.914808 3.468625 10.540032 7.738635 48 H 6.076921 6.932238 4.175810 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669277 18 C 6.669369 4.379713 4.263887 3.667465 4.342960 19 C 10.374393 8.959088 8.918765 8.913597 9.256463 20 C 7.386080 5.359533 5.276005 4.929745 5.473943 21 C 8.379295 6.405323 6.522830 6.142211 6.763201 22 C 9.258758 7.483793 7.588417 7.339771 7.878749 23 C 9.256618 7.670929 7.620008 7.537295 7.927648 24 C 8.367732 6.824742 6.587860 6.593393 6.867901 25 C 7.390105 5.626452 5.332706 5.231833 5.558172 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619726 3.661326 28 C 4.385313 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585434 4.860586 5.904306 34 H 4.396955 2.661720 1.921873 2.470147 3.062146 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125450 5.740510 5.870911 4.948539 5.668872 37 H 8.625051 6.561773 6.816819 6.309120 7.040337 38 H 10.098432 8.346797 8.551269 8.271040 8.857032 39 H 8.614876 7.279939 6.928084 7.069146 7.210620 40 H 6.837018 5.136382 4.614063 4.607227 4.787249 41 H 4.018399 3.823965 2.724617 3.859938 3.813273 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095518 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772238 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423809 25 C 4.158054 3.762391 2.485250 3.716595 1.401809 26 C 3.860725 6.240626 5.749224 10.281073 6.755797 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739527 29 C 6.573671 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719614 9.088173 31 C 4.527882 6.852949 6.606898 11.479989 7.760442 32 H 6.768062 7.946503 7.060663 8.903983 7.156910 33 H 5.721274 7.616405 7.214046 11.287651 8.079035 34 H 2.423391 4.170880 3.155665 7.093393 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737574 2.728297 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673955 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407300 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622205 13.915277 10.609183 43 H 6.515033 8.776668 8.662086 13.614939 9.866106 44 H 3.376790 5.133216 5.001447 9.872547 6.121820 45 H 2.554157 3.920920 3.532020 8.118906 4.475613 46 H 2.763857 4.791739 4.182526 8.565534 5.078161 47 H 2.689344 4.480405 4.393034 9.430196 5.579031 48 H 3.434342 5.703703 5.399234 10.233812 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029984 9.070177 9.021979 7.912650 6.702645 27 C 8.693306 9.599903 9.351900 8.128963 7.045066 28 C 10.076066 10.982810 10.710409 9.465645 8.406343 29 C 10.839055 11.845447 11.699287 10.509177 9.368525 30 C 10.323049 11.429464 11.446219 10.350779 9.121016 31 C 8.969695 10.100018 10.178275 9.135257 7.873624 32 H 7.940004 8.388795 8.111199 7.339620 6.831260 33 H 9.098664 10.063233 10.119463 9.214471 8.156669 34 H 5.101067 5.995397 5.840152 4.722258 3.528111 35 H 6.800792 8.069978 8.397428 7.540840 6.166308 36 H 2.928295 4.248915 5.272145 5.287053 4.290780 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244147 9.036091 8.656839 7.381834 6.399263 42 H 11.916344 12.911687 12.736610 11.525923 10.407269 43 H 11.054630 12.213246 12.312958 11.263369 10.000967 44 H 7.088627 8.245720 8.555102 7.776988 6.541140 45 H 5.419240 6.517934 6.812286 6.091315 4.901683 46 H 6.433252 7.420244 7.299549 6.144487 4.914643 47 H 6.774072 7.930418 8.086447 7.124087 5.812638 48 H 7.825998 8.928266 8.927689 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418133 7.181267 7.194995 33 H 3.148049 3.671408 4.080008 4.070448 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335436 9.139996 10.509791 11.159163 10.518702 38 H 10.049590 10.624886 12.010004 12.843264 12.381173 39 H 8.134141 8.165347 9.447631 10.583627 10.567293 40 H 5.881409 6.107217 7.446030 8.457275 8.301784 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025823 4.972433 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751708 8.539427 5.213478 5.205135 37 H 9.141924 8.403169 9.278339 5.631116 6.814873 38 H 11.035662 9.149029 10.906029 7.020030 8.938920 39 H 9.429276 7.385834 9.487562 5.010217 8.078592 40 H 7.113812 6.459295 7.565805 2.740127 5.624284 41 H 3.368893 5.262531 4.235292 3.170663 4.520358 42 H 3.389605 7.961202 4.837423 6.929718 6.060474 43 H 2.135752 7.984405 4.096577 6.552621 4.572642 44 H 2.806452 5.153991 2.676922 3.641784 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024799 46 H 4.246089 7.405781 6.245018 2.639536 3.062179 47 H 4.424393 8.587177 6.821991 3.871030 2.512281 48 H 3.062550 7.870445 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305476 0.000000 38 H 4.707952 2.456671 0.000000 39 H 6.301627 4.959089 4.305484 0.000000 40 H 4.763443 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801697 10.082841 7.316283 5.416275 42 H 11.087528 12.242292 13.914808 11.558853 9.475861 43 H 9.723420 11.167093 13.133728 11.532098 9.223467 44 H 6.023882 7.103654 9.055057 8.290378 6.096583 45 H 4.826064 5.525839 7.338623 6.660678 4.587160 46 H 5.803146 6.868304 8.444934 6.372301 4.036957 47 H 5.371110 6.958245 8.858597 7.544060 5.157578 48 H 6.700435 8.105745 9.917379 8.081580 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393233 6.056356 4.762130 4.403985 47 H 4.891517 6.870276 5.982082 4.903899 4.822650 48 H 3.550610 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599295496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3146 1518. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000023 0.000000569 0.000000290 2 9 0.000000322 0.000001061 0.000000644 3 9 -0.000000301 0.000000478 -0.000000054 4 8 -0.000000081 -0.000000038 -0.000000069 5 7 0.000000566 -0.000000339 0.000000497 6 7 0.000000532 -0.000000369 0.000000209 7 7 0.000001191 -0.000000443 0.000000603 8 7 -0.000000128 0.000000014 -0.000000253 9 7 -0.000000481 -0.000002020 -0.000001143 10 6 0.000000857 -0.000000638 0.000000256 11 6 0.000000726 -0.000000116 0.000000639 12 6 0.000000484 0.000000240 0.000000367 13 6 -0.000000012 0.000000348 0.000000156 14 6 -0.000000154 0.000000598 0.000000114 15 6 -0.000000560 0.000000820 -0.000000083 16 6 -0.000000114 0.000000352 0.000000163 17 6 -0.000000198 0.000000156 0.000000045 18 6 -0.000000171 -0.000000020 -0.000000275 19 6 -0.000000389 -0.000001703 -0.000000950 20 6 -0.000000178 -0.000000558 -0.000000370 21 6 -0.000000126 -0.000000738 -0.000000254 22 6 -0.000000171 -0.000001130 -0.000000541 23 6 -0.000000281 -0.000001350 -0.000000722 24 6 -0.000000416 -0.000001125 -0.000000711 25 6 -0.000000369 -0.000000714 -0.000000637 26 6 0.000000017 0.000000553 0.000000209 27 6 -0.000000164 0.000000419 0.000000079 28 6 -0.000000198 0.000000659 0.000000109 29 6 -0.000000006 0.000000966 0.000000365 30 6 0.000000133 0.000001119 0.000000562 31 6 0.000000159 0.000000906 0.000000461 32 1 0.000000860 -0.000001029 0.000000235 33 1 0.000000789 0.000000275 0.000000632 34 1 -0.000000129 -0.000000128 -0.000000158 35 1 -0.000000008 0.000000879 0.000000326 36 1 -0.000000044 0.000000134 0.000000012 37 1 0.000000046 -0.000000596 -0.000000192 38 1 -0.000000082 -0.000001265 -0.000000539 39 1 -0.000000573 -0.000001270 -0.000000934 40 1 -0.000000463 -0.000000580 -0.000000569 41 1 -0.000000253 0.000000143 -0.000000122 42 1 -0.000000049 0.000001140 0.000000405 43 1 0.000000247 0.000001402 0.000000716 44 1 0.000000581 0.000000436 0.000000615 45 1 0.000000467 0.000000013 0.000000312 46 1 -0.000000670 0.000000535 -0.000000284 47 1 -0.000000666 0.000000980 -0.000000117 48 1 -0.000000566 0.000000973 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 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 0.000000200 RMS 0.000000040 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= 5.91D-12 DEPred=-1.06D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.79748020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00081 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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.165058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976603 6.695388 2 9 0 -1.994764 10.815134 2.800209 3 9 0 2.386992 9.360145 -0.036058 4 8 0 1.081035 8.426396 4.479610 5 7 0 1.111824 11.204075 5.090521 6 7 0 2.122452 10.931593 5.940785 7 7 0 2.691263 12.623065 4.552817 8 7 0 -0.489716 7.380873 6.490455 9 7 0 3.765526 4.212400 11.970405 10 6 0 3.042678 11.807293 5.578975 11 6 0 1.467967 12.209511 4.271977 12 6 0 -0.110353 10.433931 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352898 8.342843 4.379037 15 6 0 -1.366130 7.118937 3.456152 16 6 0 -1.476023 7.894195 5.808475 17 6 0 -2.183966 7.277349 8.050513 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980428 4.692466 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115392 6.360288 10.059253 22 6 0 0.815458 5.786650 10.908692 23 6 0 2.015181 5.282162 10.387289 24 6 0 2.268709 5.360213 9.011603 25 6 0 1.328075 5.933213 8.170885 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895019 10.438604 2.108455 32 1 0 4.000059 11.862243 6.079884 33 1 0 0.813339 12.606004 3.508324 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733962 7.069991 8.957305 37 1 0 -1.029291 6.766948 10.479605 38 1 0 0.623730 5.734119 11.974936 39 1 0 3.197107 4.969602 8.608865 40 1 0 1.518940 5.987342 7.104957 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459680 10.823442 -0.974742 43 1 0 -1.569166 11.481953 0.371105 44 1 0 -0.941529 11.084426 4.839190 45 1 0 -0.251353 10.109631 6.148702 46 1 0 -0.485233 6.498886 3.638140 47 1 0 -2.260584 6.517142 3.635745 48 1 0 -1.365663 7.427281 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441370 3.879135 5.595350 2.844233 0.000000 6 N 5.931135 5.179599 6.185636 3.081493 1.348542 7 N 7.626779 5.319690 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375114 9 N 9.342813 12.683435 13.136011 9.004236 10.161617 10 C 7.211562 5.837957 6.160118 4.060433 2.081023 11 C 6.590683 4.012592 5.246204 3.808515 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068423 5.337581 19 C 8.183175 11.567611 12.236950 7.970270 9.162786 20 C 3.979680 7.629904 9.467247 4.744795 6.048228 21 C 4.695256 8.721893 10.824804 6.068992 7.046747 22 C 6.069253 9.946381 11.620118 6.954990 7.955341 23 C 6.759236 10.210643 11.198855 6.757183 7.996304 24 C 6.292593 9.301332 9.893110 5.599197 7.131900 25 C 4.977815 7.982391 8.956510 4.461222 6.108796 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922457 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998874 6.913075 6.802001 4.783997 3.123128 33 H 6.772054 3.405008 5.057136 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734591 11.356709 6.573218 7.301692 38 H 6.765921 10.809664 12.669694 7.977306 8.806466 39 H 7.118197 9.739931 9.729741 5.786012 7.456260 40 H 4.921997 7.361015 7.945024 3.610151 5.606960 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146855 2.310685 6.149816 3.359343 2.072134 45 H 3.494250 3.840523 6.765637 2.719266 2.043479 46 H 4.204417 4.648742 5.471400 2.622320 5.176756 47 H 3.462213 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430680 0.000000 9 N 9.176250 11.265609 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952652 0.000000 11 C 2.201441 1.321496 5.663030 11.335711 2.085602 12 C 2.431676 3.599827 3.369523 10.035446 3.470145 13 C 3.293658 4.409068 2.965408 10.001794 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169180 10.357334 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241610 7.365604 1.377539 6.858436 6.547513 19 C 8.243671 10.390663 6.482214 1.162477 9.104944 20 C 5.630080 7.867026 2.461139 5.389752 6.853881 21 C 6.547256 8.798894 3.730689 4.829850 7.727624 22 C 7.270404 9.521154 4.875023 3.508333 8.343533 23 C 7.190200 9.401437 5.085707 2.591207 8.170250 24 C 6.363300 8.532781 4.248313 3.508909 7.344849 25 C 5.530658 7.726759 2.867739 4.831016 6.645500 26 C 4.018182 4.363531 4.421576 11.335376 4.647608 27 C 4.390457 4.473136 5.177654 11.501116 4.770123 28 C 5.474511 5.047085 6.526913 12.814298 5.615488 29 C 6.166177 5.501407 7.202037 13.905312 6.288111 30 C 5.907768 5.408303 6.683562 13.778331 6.195139 31 C 4.902543 4.858827 5.358723 12.559632 5.424323 32 H 2.100207 2.150286 6.356833 9.657813 1.081900 33 H 3.230216 2.148920 6.155733 12.279040 3.145710 34 H 3.253573 5.037688 1.905908 8.155896 4.394444 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898994 8.925761 3.349424 7.712843 8.199068 37 H 6.919439 9.124881 4.072023 5.633690 8.124173 38 H 8.103757 10.335382 5.833618 3.490922 9.145659 39 H 6.619582 8.676572 4.888206 3.492335 7.480515 40 H 5.115187 7.205594 2.520762 5.645366 6.206628 41 H 4.182003 4.544828 4.920312 10.692506 4.576248 42 H 7.113440 6.226758 8.275373 14.906755 7.112739 43 H 6.704646 6.077837 7.445167 14.691804 6.963969 44 H 3.259578 3.955578 4.080088 10.965188 4.116276 45 H 2.520675 4.186071 2.760386 9.208957 3.749305 46 H 5.634811 6.959334 2.985568 9.629310 6.662746 47 H 6.634123 7.914803 3.468627 10.540038 7.738632 48 H 6.076928 6.932234 4.175813 11.318470 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669369 4.379719 4.263889 3.667465 4.342960 19 C 10.374372 8.959085 8.918762 8.913598 9.256468 20 C 7.386074 5.359537 5.276005 4.929745 5.473945 21 C 8.379320 6.405348 6.522843 6.142215 6.763198 22 C 9.258774 7.483812 7.588427 7.339774 7.878748 23 C 9.256600 7.670928 7.620006 7.537296 7.927653 24 C 8.367683 6.824720 6.587846 6.593390 6.867911 25 C 7.390058 5.626429 5.332690 5.231830 5.558182 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396939 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625105 6.561818 6.816844 6.309129 7.040331 38 H 10.098466 8.346828 8.551286 8.271045 8.857028 39 H 8.614801 7.279902 6.928060 7.069141 7.210633 40 H 6.836940 5.136336 4.614032 4.607221 4.787266 41 H 4.018381 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997032 5.073687 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983920 8.545633 12.897837 9.538790 30 C 5.869169 8.214630 7.958928 12.719612 9.088173 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768054 7.946496 7.060648 8.903941 7.156888 33 H 5.721277 7.616422 7.214050 11.287633 8.079032 34 H 2.423391 4.170880 3.155665 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609181 43 H 6.515034 8.776672 8.662089 13.614937 9.866107 44 H 3.376799 5.133233 5.001458 9.872548 6.121828 45 H 2.554159 3.920931 3.532027 8.118907 4.475619 46 H 2.763857 4.791735 4.182526 8.565541 5.078164 47 H 2.689343 4.480397 4.393031 9.430201 5.579031 48 H 3.434342 5.703699 5.399234 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021977 7.912636 6.702630 27 C 8.693316 9.599911 9.351896 8.128947 7.045050 28 C 10.076076 10.982817 10.710405 9.465629 8.406327 29 C 10.839066 11.845456 11.699284 10.509162 9.368510 30 C 10.323062 11.429474 11.446217 10.350766 9.121002 31 C 8.969709 10.100028 10.178274 9.135244 7.873611 32 H 7.940015 8.388797 8.111163 7.339547 6.831192 33 H 9.098692 10.063252 10.119450 9.214428 8.156627 34 H 5.101078 5.995405 5.840149 4.722244 3.528093 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656835 7.381817 6.399245 42 H 11.916355 12.911695 12.736606 11.525908 10.407255 43 H 11.054643 12.213257 12.312957 11.263356 10.000954 44 H 7.088656 8.245744 8.555105 7.776971 6.541123 45 H 5.419269 6.517957 6.812288 6.091297 4.901661 46 H 6.433249 7.420243 7.299555 6.144500 4.914657 47 H 6.774062 7.930410 8.086451 7.124102 5.812653 48 H 7.825996 8.928266 8.927694 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418154 7.181290 7.195014 33 H 3.148032 3.671380 4.079980 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335460 9.140017 10.509812 11.159185 10.518726 38 H 10.049606 10.624900 12.010018 12.843280 12.381190 39 H 8.134117 8.165320 9.447604 10.583602 10.567269 40 H 5.881380 6.107186 7.446000 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539448 5.213479 5.205135 37 H 9.141949 8.403211 9.278396 5.631136 6.814882 38 H 11.035680 9.149052 10.906066 7.020044 8.938926 39 H 9.429253 7.385728 9.487492 5.010193 8.078586 40 H 7.113787 6.459194 7.565734 2.740089 5.624277 41 H 3.368893 5.262544 4.235260 3.170663 4.520359 42 H 3.389605 7.961227 4.837405 6.929718 6.060476 43 H 2.135752 7.984425 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024793 46 H 4.246085 7.405779 6.245001 2.639540 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062546 7.870450 5.725238 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082854 7.316254 5.416241 42 H 11.087529 12.242314 13.914823 11.558827 9.475834 43 H 9.723424 11.167118 13.133746 11.532076 9.223443 44 H 6.023901 7.103704 9.055093 8.290346 6.096546 45 H 4.826076 5.525889 7.338657 6.660644 4.587116 46 H 5.803142 6.868297 8.444930 6.372319 4.036980 47 H 5.371101 6.958226 8.858583 7.544084 5.157608 48 H 6.700430 8.105741 9.917377 8.081592 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601854856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000091 0.000000629 0.000000150 2 9 0.000000301 0.000001068 0.000000641 3 9 -0.000000335 0.000000498 -0.000000042 4 8 -0.000000162 0.000000024 -0.000000112 5 7 0.000000728 0.000000081 0.000000343 6 7 0.000000741 -0.000000683 0.000000303 7 7 0.000000689 -0.000000392 0.000000431 8 7 -0.000000282 0.000000045 -0.000000031 9 7 -0.000000424 -0.000002049 -0.000001095 10 6 0.000000803 -0.000000773 0.000000439 11 6 0.000000842 -0.000000031 0.000000481 12 6 0.000000405 0.000000117 0.000000421 13 6 0.000000102 0.000000310 0.000000157 14 6 -0.000000149 0.000000640 0.000000145 15 6 -0.000000523 0.000000750 -0.000000104 16 6 -0.000000037 0.000000394 -0.000000005 17 6 0.000000043 0.000000159 0.000000003 18 6 -0.000000117 -0.000000209 -0.000000101 19 6 -0.000000405 -0.000001726 -0.000000955 20 6 -0.000000238 -0.000000515 -0.000000327 21 6 -0.000000075 -0.000000717 -0.000000419 22 6 -0.000000122 -0.000001105 -0.000000559 23 6 -0.000000385 -0.000001279 -0.000000769 24 6 -0.000000477 -0.000001128 -0.000000793 25 6 -0.000000374 -0.000000772 -0.000000515 26 6 0.000000018 0.000000574 0.000000243 27 6 -0.000000138 0.000000431 0.000000043 28 6 -0.000000130 0.000000600 0.000000156 29 6 -0.000000049 0.000001002 0.000000350 30 6 0.000000135 0.000001135 0.000000504 31 6 0.000000176 0.000000910 0.000000482 32 1 0.000000924 -0.000001018 0.000000273 33 1 0.000000868 0.000000198 0.000000755 34 1 -0.000000172 -0.000000101 -0.000000149 35 1 -0.000000021 0.000000868 0.000000329 36 1 -0.000000005 0.000000120 0.000000054 37 1 0.000000041 -0.000000551 -0.000000188 38 1 -0.000000058 -0.000001251 -0.000000535 39 1 -0.000000590 -0.000001296 -0.000000911 40 1 -0.000000488 -0.000000602 -0.000000580 41 1 -0.000000255 0.000000155 -0.000000140 42 1 -0.000000044 0.000001138 0.000000405 43 1 0.000000245 0.000001398 0.000000726 44 1 0.000000576 0.000000423 0.000000559 45 1 0.000000455 0.000000032 0.000000372 46 1 -0.000000693 0.000000538 -0.000000295 47 1 -0.000000685 0.000000976 -0.000000114 48 1 -0.000000568 0.000000982 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 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 0.000000180 RMS 0.000000036 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -5.91D-12 DEPred=-1.17D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.05909984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.060015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695387 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111817 11.204080 5.090519 6 7 0 2.122455 10.931597 5.940772 7 7 0 2.691238 12.623091 4.552818 8 7 0 -0.489714 7.380867 6.490453 9 7 0 3.765517 4.212382 11.970406 10 6 0 3.042670 11.807310 5.578963 11 6 0 1.467944 12.209528 4.271984 12 6 0 -0.110355 10.433927 5.116190 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379034 15 6 0 -1.366120 7.118931 3.456151 16 6 0 -1.476020 7.894191 5.808473 17 6 0 -2.183961 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769186 19 6 0 2.980420 4.692452 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115377 6.360318 10.059258 22 6 0 0.815470 5.786677 10.908697 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268690 5.360171 9.011599 25 6 0 1.328059 5.933176 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505733 0.054416 30 6 0 -0.782373 10.869072 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000055 11.862263 6.079864 33 1 0 0.813305 12.606024 3.508341 34 1 0 0.898012 7.979855 5.329453 35 1 0 -2.211511 8.977293 4.142464 36 1 0 -2.733957 7.070000 8.957307 37 1 0 -1.029262 6.767008 10.479612 38 1 0 0.623754 5.734171 11.974944 39 1 0 3.197076 4.969533 8.608859 40 1 0 1.518913 5.987281 7.104949 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459686 10.823448 -0.974739 43 1 0 -1.569165 11.481951 0.371106 44 1 0 -0.941535 11.084417 4.839194 45 1 0 -0.251350 10.109626 6.148703 46 1 0 -0.485223 6.498881 3.638142 47 1 0 -2.260574 6.517134 3.635742 48 1 0 -1.365650 7.427273 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916297 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879130 5.595346 2.844238 0.000000 6 N 5.931135 5.179593 6.185617 3.081489 1.348542 7 N 7.626769 5.319678 5.638887 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375120 9 N 9.342812 12.683437 13.136018 9.004240 10.161634 10 C 7.211560 5.837948 6.160104 4.060438 2.081023 11 C 6.590670 4.012582 5.246216 3.808530 1.344526 12 C 4.083913 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712551 3.806222 5.595042 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567613 12.236956 7.970273 9.162801 20 C 3.979680 7.629902 9.467250 4.744796 6.048234 21 C 4.695256 8.721881 10.824798 6.068983 7.046730 22 C 6.069253 9.946372 11.620114 6.954984 7.955330 23 C 6.759236 10.210643 11.198860 6.757186 7.996316 24 C 6.292591 9.301342 9.893124 5.599211 7.131935 25 C 4.977814 7.982401 8.956525 4.461237 6.108831 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998875 6.913066 6.801981 4.784000 3.123128 33 H 6.772035 3.404998 5.057165 4.299342 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843439 37 H 4.419115 8.734569 11.356694 6.573200 7.301654 38 H 6.765922 10.809650 12.669684 7.977294 8.806442 39 H 7.118195 9.739948 9.729765 5.786035 7.456313 40 H 4.921994 7.361034 7.945049 3.610183 5.607018 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765398 5.434863 44 H 4.146838 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765636 2.719264 2.043480 46 H 4.204422 4.648745 5.471406 2.622319 5.176759 47 H 3.462222 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430691 0.000000 9 N 9.176273 11.265642 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952686 0.000000 11 C 2.201441 1.321495 5.663038 11.335734 2.085602 12 C 2.431677 3.599826 3.369523 10.035451 3.470145 13 C 3.293654 4.409072 2.965409 10.001797 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925360 3.169178 10.357328 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029073 8.036065 2.305424 7.756023 7.344844 18 C 5.241619 7.365609 1.377539 6.858436 6.547522 19 C 8.243693 10.390694 6.482214 1.162477 9.104976 20 C 5.630092 7.867039 2.461139 5.389751 6.853897 21 C 6.547244 8.798880 3.730686 4.829850 7.727614 22 C 7.270399 9.521148 4.875021 3.508333 8.343531 23 C 7.190220 9.401463 5.085707 2.591207 8.170277 24 C 6.363344 8.532835 4.248315 3.508909 7.344905 25 C 5.530702 7.726810 2.867742 4.831016 6.645553 26 C 4.018171 4.363532 4.421577 11.335380 4.647601 27 C 4.390442 4.473141 5.177656 11.501122 4.770113 28 C 5.474494 5.047086 6.526915 12.814303 5.615475 29 C 6.166161 5.501402 7.202038 13.905317 6.288096 30 C 5.907755 5.408293 6.683562 13.778335 6.195125 31 C 4.902533 4.858819 5.358723 12.559635 5.424312 32 H 2.100207 2.150286 6.356848 9.657855 1.081900 33 H 3.230217 2.148920 6.155739 12.279060 3.145710 34 H 3.253575 5.037704 1.905909 8.155899 4.394454 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898997 8.925754 3.349423 7.712840 8.199069 37 H 6.919407 9.124840 4.072017 5.633691 8.124139 38 H 8.103739 10.335360 5.833615 3.490922 9.145641 39 H 6.619646 8.676652 4.888209 3.492334 7.480595 40 H 5.115255 7.205671 2.520767 5.645366 6.206707 41 H 4.181988 4.544839 4.920315 10.692512 4.576242 42 H 7.113423 6.226751 8.275375 14.906760 7.112722 43 H 6.704634 6.077824 7.445167 14.691807 6.963954 44 H 3.259580 3.955574 4.080084 10.965189 4.116275 45 H 2.520679 4.186070 2.760386 9.208958 3.749307 46 H 5.634808 6.959345 2.985565 9.629303 6.662750 47 H 6.634123 7.914807 3.468624 10.540031 7.738634 48 H 6.076922 6.932238 4.175811 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669276 18 C 6.669370 4.379714 4.263888 3.667465 4.342960 19 C 10.374393 8.959089 8.918765 8.913598 9.256463 20 C 7.386081 5.359535 5.276005 4.929745 5.473943 21 C 8.379302 6.405329 6.522833 6.142212 6.763200 22 C 9.258763 7.483798 7.588419 7.339772 7.878748 23 C 9.256617 7.670930 7.620008 7.537295 7.927648 24 C 8.367726 6.824739 6.587858 6.593392 6.867902 25 C 7.390099 5.626449 5.332703 5.231833 5.558174 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661325 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396953 2.661719 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625063 6.561782 6.816824 6.309122 7.040336 38 H 10.098441 8.346804 8.551273 8.271041 8.857031 39 H 8.614866 7.279934 6.928081 7.069145 7.210621 40 H 6.837006 5.136374 4.614058 4.607226 4.787251 41 H 4.018396 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719615 9.088174 31 C 4.527882 6.852949 6.606898 11.479990 7.760442 32 H 6.768061 7.946503 7.060662 8.903981 7.156909 33 H 5.721275 7.616407 7.214047 11.287650 8.079036 34 H 2.423391 4.170880 3.155665 7.093393 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673955 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622205 13.915277 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866106 44 H 3.376791 5.133218 5.001449 9.872548 6.121822 45 H 2.554157 3.920922 3.532022 8.118908 4.475615 46 H 2.763857 4.791739 4.182525 8.565534 5.078161 47 H 2.689344 4.480404 4.393033 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070180 9.021980 7.912648 6.702643 27 C 8.693308 9.599905 9.351900 8.128961 7.045064 28 C 10.076069 10.982812 10.710409 9.465642 8.406340 29 C 10.839057 11.845450 11.699287 10.509175 9.368523 30 C 10.323052 11.429467 11.446219 10.350778 9.121014 31 C 8.969698 10.100021 10.178276 9.135255 7.873622 32 H 7.940010 8.388800 8.111197 7.339611 6.831251 33 H 9.098670 10.063239 10.119463 9.214466 8.156663 34 H 5.101070 5.995399 5.840152 4.722256 3.528108 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248914 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036093 8.656839 7.381832 6.399260 42 H 11.916347 12.911689 12.736610 11.525921 10.407267 43 H 11.054633 12.213249 12.312958 11.263367 10.000965 44 H 7.088633 8.245726 8.555103 7.776985 6.541137 45 H 5.419246 6.517939 6.812287 6.091313 4.901680 46 H 6.433250 7.420243 7.299549 6.144488 4.914645 47 H 6.774069 7.930415 8.086447 7.124088 5.812640 48 H 7.825997 8.928265 8.927689 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418135 7.181270 7.194997 33 H 3.148047 3.671404 4.080004 4.070446 3.593775 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335441 9.140001 10.509796 11.159168 10.518707 38 H 10.049593 10.624889 12.010008 12.843268 12.381177 39 H 8.134138 8.165343 9.447627 10.583623 10.567289 40 H 5.881404 6.107212 7.446025 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972430 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751708 8.539430 5.213479 5.205135 37 H 9.141929 8.403180 9.278350 5.631120 6.814875 38 H 11.035666 9.149038 10.906038 7.020034 8.938921 39 H 9.429272 7.385819 9.487552 5.010214 8.078591 40 H 7.113808 6.459279 7.565794 2.740120 5.624283 41 H 3.368892 5.262533 4.235288 3.170664 4.520359 42 H 3.389605 7.961205 4.837420 6.929718 6.060475 43 H 2.135752 7.984407 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786425 2.555020 3.024798 46 H 4.246089 7.405781 6.245016 2.639537 3.062179 47 H 4.424393 8.587177 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725249 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801701 10.082844 7.316279 5.416270 42 H 11.087528 12.242297 13.914811 11.558849 9.475856 43 H 9.723420 11.167098 13.133732 11.532095 9.223463 44 H 6.023884 7.103664 9.055065 8.290373 6.096577 45 H 4.826066 5.525849 7.338630 6.660673 4.587152 46 H 5.803146 6.868302 8.444932 6.372304 4.036960 47 H 5.371109 6.958241 8.858593 7.544064 5.157583 48 H 6.700434 8.105744 9.917378 8.081582 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056356 4.762130 4.403986 47 H 4.891517 6.870276 5.982082 4.903900 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599195473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3048 2475. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000033 0.000000568 0.000000274 2 9 0.000000323 0.000001062 0.000000642 3 9 -0.000000309 0.000000481 -0.000000048 4 8 -0.000000080 -0.000000038 -0.000000077 5 7 0.000000540 -0.000000333 0.000000495 6 7 0.000000548 -0.000000386 0.000000205 7 7 0.000001178 -0.000000441 0.000000609 8 7 -0.000000128 -0.000000000 -0.000000219 9 7 -0.000000465 -0.000002028 -0.000001130 10 6 0.000000855 -0.000000620 0.000000244 11 6 0.000000766 -0.000000110 0.000000645 12 6 0.000000476 0.000000232 0.000000368 13 6 -0.000000015 0.000000345 0.000000157 14 6 -0.000000150 0.000000614 0.000000116 15 6 -0.000000558 0.000000818 -0.000000078 16 6 -0.000000157 0.000000364 0.000000111 17 6 -0.000000153 0.000000148 0.000000030 18 6 -0.000000172 -0.000000041 -0.000000200 19 6 -0.000000397 -0.000001701 -0.000000956 20 6 -0.000000187 -0.000000550 -0.000000379 21 6 -0.000000119 -0.000000732 -0.000000295 22 6 -0.000000177 -0.000001122 -0.000000538 23 6 -0.000000284 -0.000001347 -0.000000728 24 6 -0.000000423 -0.000001126 -0.000000729 25 6 -0.000000392 -0.000000713 -0.000000611 26 6 0.000000012 0.000000553 0.000000227 27 6 -0.000000149 0.000000412 0.000000070 28 6 -0.000000191 0.000000657 0.000000099 29 6 -0.000000008 0.000000969 0.000000368 30 6 0.000000137 0.000001119 0.000000555 31 6 0.000000140 0.000000917 0.000000455 32 1 0.000000858 -0.000001029 0.000000234 33 1 0.000000788 0.000000272 0.000000637 34 1 -0.000000121 -0.000000135 -0.000000152 35 1 -0.000000009 0.000000878 0.000000326 36 1 -0.000000037 0.000000135 0.000000011 37 1 0.000000049 -0.000000593 -0.000000189 38 1 -0.000000078 -0.000001263 -0.000000535 39 1 -0.000000574 -0.000001274 -0.000000931 40 1 -0.000000462 -0.000000583 -0.000000573 41 1 -0.000000250 0.000000140 -0.000000120 42 1 -0.000000049 0.000001140 0.000000409 43 1 0.000000249 0.000001400 0.000000719 44 1 0.000000578 0.000000438 0.000000609 45 1 0.000000464 0.000000011 0.000000321 46 1 -0.000000668 0.000000533 -0.000000284 47 1 -0.000000668 0.000000980 -0.000000116 48 1 -0.000000565 0.000000978 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 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 0.000000182 RMS 0.000000034 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 4.23D-11 DEPred=-8.06D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.86956616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 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0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.269797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976602 6.695387 2 9 0 -1.994764 10.815134 2.800210 3 9 0 2.386992 9.360146 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111824 11.204075 5.090521 6 7 0 2.122453 10.931592 5.940785 7 7 0 2.691262 12.623066 4.552818 8 7 0 -0.489716 7.380872 6.490454 9 7 0 3.765526 4.212401 11.970405 10 6 0 3.042678 11.807293 5.578974 11 6 0 1.467967 12.209511 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352898 8.342843 4.379036 15 6 0 -1.366130 7.118937 3.456151 16 6 0 -1.476023 7.894195 5.808475 17 6 0 -2.183966 7.277348 8.050512 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980428 4.692467 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115391 6.360290 10.059254 22 6 0 0.815458 5.786652 10.908692 23 6 0 2.015181 5.282162 10.387290 24 6 0 2.268708 5.360211 9.011603 25 6 0 1.328074 5.933212 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505729 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895019 10.438604 2.108455 32 1 0 4.000060 11.862243 6.079882 33 1 0 0.813337 12.606005 3.508325 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977301 4.142469 36 1 0 -2.733962 7.069990 8.957304 37 1 0 -1.029289 6.766951 10.479605 38 1 0 0.623731 5.734122 11.974937 39 1 0 3.197106 4.969600 8.608865 40 1 0 1.518939 5.987339 7.104956 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481954 0.371106 44 1 0 -0.941529 11.084425 4.839190 45 1 0 -0.251353 10.109630 6.148702 46 1 0 -0.485233 6.498886 3.638140 47 1 0 -2.260584 6.517142 3.635745 48 1 0 -1.365663 7.427281 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441371 3.879135 5.595350 2.844234 0.000000 6 N 5.931136 5.179599 6.185634 3.081492 1.348542 7 N 7.626779 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375114 9 N 9.342813 12.683435 13.136011 9.004236 10.161617 10 C 7.211563 5.837956 6.160117 4.060433 2.081023 11 C 6.590683 4.012592 5.246205 3.808516 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567611 12.236951 7.970270 9.162785 20 C 3.979680 7.629903 9.467247 4.744795 6.048228 21 C 4.695256 8.721892 10.824804 6.068991 7.046745 22 C 6.069253 9.946380 11.620118 6.954990 7.955339 23 C 6.759236 10.210642 11.198856 6.757183 7.996303 24 C 6.292593 9.301332 9.893110 5.599198 7.131901 25 C 4.977815 7.982391 8.956511 4.461222 6.108797 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922457 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802000 4.783997 3.123128 33 H 6.772054 3.405008 5.057138 4.299325 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240122 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734589 11.356708 6.573217 7.301690 38 H 6.765921 10.809663 12.669693 7.977305 8.806464 39 H 7.118197 9.739931 9.729742 5.786013 7.456261 40 H 4.921996 7.361016 7.945025 3.610152 5.606962 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146855 2.310685 6.149816 3.359343 2.072134 45 H 3.494250 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471400 2.622320 5.176757 47 H 3.462213 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430680 0.000000 9 N 9.176249 11.265608 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952652 0.000000 11 C 2.201441 1.321496 5.663030 11.335710 2.085602 12 C 2.431676 3.599827 3.369523 10.035445 3.470145 13 C 3.293658 4.409068 2.965408 10.001794 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169181 10.357334 6.776772 16 C 4.710872 6.426910 1.304377 8.888129 5.981946 17 C 6.029071 8.036070 2.305424 7.756025 7.344842 18 C 5.241611 7.365604 1.377539 6.858436 6.547513 19 C 8.243671 10.390663 6.482214 1.162477 9.104944 20 C 5.630080 7.867026 2.461139 5.389752 6.853881 21 C 6.547254 8.798892 3.730688 4.829850 7.727623 22 C 7.270403 9.521152 4.875023 3.508333 8.343532 23 C 7.190200 9.401437 5.085707 2.591207 8.170250 24 C 6.363301 8.532782 4.248313 3.508909 7.344851 25 C 5.530659 7.726761 2.867739 4.831016 6.645502 26 C 4.018181 4.363532 4.421576 11.335376 4.647608 27 C 4.390456 4.473137 5.177654 11.501116 4.770122 28 C 5.474510 5.047085 6.526914 12.814298 5.615488 29 C 6.166176 5.501407 7.202037 13.905312 6.288110 30 C 5.907767 5.408303 6.683562 13.778331 6.195139 31 C 4.902542 4.858827 5.358723 12.559632 5.424322 32 H 2.100207 2.150286 6.356834 9.657813 1.081900 33 H 3.230216 2.148920 6.155733 12.279039 3.145710 34 H 3.253572 5.037689 1.905908 8.155896 4.394444 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898995 8.925761 3.349424 7.712843 8.199069 37 H 6.919437 9.124878 4.072022 5.633690 8.124171 38 H 8.103756 10.335380 5.833618 3.490922 9.145657 39 H 6.619584 8.676574 4.888206 3.492335 7.480517 40 H 5.115190 7.205597 2.520762 5.645366 6.206631 41 H 4.182002 4.544829 4.920312 10.692507 4.576248 42 H 7.113439 6.226758 8.275373 14.906755 7.112738 43 H 6.704645 6.077837 7.445167 14.691804 6.963968 44 H 3.259578 3.955578 4.080087 10.965187 4.116276 45 H 2.520675 4.186071 2.760386 9.208956 3.749306 46 H 5.634810 6.959335 2.985569 9.629311 6.662746 47 H 6.634123 7.914803 3.468627 10.540038 7.738632 48 H 6.076928 6.932235 4.175813 11.318470 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669369 4.379719 4.263889 3.667465 4.342960 19 C 10.374371 8.959084 8.918762 8.913598 9.256468 20 C 7.386073 5.359536 5.276005 4.929745 5.473945 21 C 8.379318 6.405347 6.522842 6.142215 6.763198 22 C 9.258772 7.483811 7.588426 7.339774 7.878748 23 C 9.256600 7.670927 7.620006 7.537296 7.927653 24 C 8.367684 6.824721 6.587846 6.593390 6.867911 25 C 7.390059 5.626430 5.332691 5.231830 5.558182 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396940 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625102 6.561816 6.816843 6.309128 7.040331 38 H 10.098463 8.346826 8.551285 8.271045 8.857029 39 H 8.614803 7.279903 6.928061 7.069141 7.210633 40 H 6.836943 5.136338 4.614033 4.607221 4.787266 41 H 4.018382 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073687 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983920 8.545633 12.897837 9.538790 30 C 5.869169 8.214630 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479987 7.760442 32 H 6.768054 7.946497 7.060648 8.903941 7.156888 33 H 5.721277 7.616422 7.214050 11.287632 8.079032 34 H 2.423391 4.170881 3.155665 7.093390 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609181 43 H 6.515034 8.776672 8.662088 13.614937 9.866107 44 H 3.376799 5.133233 5.001458 9.872547 6.121828 45 H 2.554159 3.920931 3.532027 8.118906 4.475618 46 H 2.763857 4.791735 4.182526 8.565541 5.078165 47 H 2.689343 4.480397 4.393032 9.430202 5.579031 48 H 3.434342 5.703699 5.399234 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021977 7.912636 6.702631 27 C 8.693316 9.599910 9.351896 8.128948 7.045050 28 C 10.076076 10.982817 10.710405 9.465629 8.406327 29 C 10.839065 11.845455 11.699283 10.509163 9.368511 30 C 10.323061 11.429473 11.446217 10.350766 9.121003 31 C 8.969708 10.100028 10.178274 9.135244 7.873611 32 H 7.940014 8.388796 8.111163 7.339549 6.831194 33 H 9.098690 10.063251 10.119449 9.214429 8.156628 34 H 5.101077 5.995404 5.840149 4.722244 3.528094 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656835 7.381817 6.399245 42 H 11.916354 12.911695 12.736606 11.525908 10.407255 43 H 11.054642 12.213256 12.312957 11.263356 10.000954 44 H 7.088655 8.245742 8.555104 7.776971 6.541123 45 H 5.419267 6.517955 6.812287 6.091297 4.901662 46 H 6.433249 7.420243 7.299556 6.144500 4.914657 47 H 6.774062 7.930411 8.086452 7.124102 5.812654 48 H 7.825997 8.928266 8.927694 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418153 7.181289 7.195013 33 H 3.148033 3.671381 4.079981 4.070431 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335458 9.140016 10.509811 11.159184 10.518725 38 H 10.049605 10.624900 12.010018 12.843279 12.381189 39 H 8.134118 8.165321 9.447605 10.583603 10.567270 40 H 5.881381 6.107187 7.446002 8.457250 8.301760 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732511 5.438059 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972416 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539448 5.213480 5.205135 37 H 9.141948 8.403209 9.278393 5.631135 6.814881 38 H 11.035679 9.149051 10.906064 7.020043 8.938925 39 H 9.429254 7.385731 9.487494 5.010194 8.078586 40 H 7.113788 6.459197 7.565736 2.740090 5.624277 41 H 3.368893 5.262543 4.235262 3.170663 4.520359 42 H 3.389605 7.961226 4.837406 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024793 46 H 4.246085 7.405779 6.245002 2.639540 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062546 7.870450 5.725239 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801715 10.082853 7.316255 5.416243 42 H 11.087529 12.242313 13.914822 11.558828 9.475835 43 H 9.723424 11.167116 13.133745 11.532076 9.223444 44 H 6.023900 7.103701 9.055090 8.290346 6.096547 45 H 4.826076 5.525886 7.338655 6.660645 4.587117 46 H 5.803142 6.868297 8.444930 6.372319 4.036980 47 H 5.371101 6.958227 8.858584 7.544084 5.157608 48 H 6.700430 8.105742 9.917377 8.081592 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601874789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2111 1198. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2353 1316. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000045 0.000000618 0.000000177 2 9 0.000000299 0.000001066 0.000000644 3 9 -0.000000330 0.000000497 -0.000000043 4 8 -0.000000144 0.000000015 -0.000000103 5 7 0.000000681 0.000000018 0.000000359 6 7 0.000000749 -0.000000678 0.000000315 7 7 0.000000754 -0.000000444 0.000000523 8 7 -0.000000236 0.000000059 -0.000000123 9 7 -0.000000398 -0.000002068 -0.000001070 10 6 0.000000818 -0.000000692 0.000000356 11 6 0.000000844 0.000000001 0.000000473 12 6 0.000000403 0.000000127 0.000000411 13 6 0.000000083 0.000000298 0.000000154 14 6 -0.000000152 0.000000624 0.000000155 15 6 -0.000000531 0.000000761 -0.000000105 16 6 -0.000000065 0.000000402 0.000000011 17 6 -0.000000038 0.000000180 0.000000006 18 6 -0.000000161 -0.000000193 -0.000000098 19 6 -0.000000613 -0.000001594 -0.000001144 20 6 -0.000000212 -0.000000526 -0.000000327 21 6 -0.000000080 -0.000000722 -0.000000334 22 6 0.000000008 -0.000001160 -0.000000599 23 6 -0.000000292 -0.000001340 -0.000000688 24 6 -0.000000482 -0.000001151 -0.000000631 25 6 -0.000000319 -0.000000792 -0.000000546 26 6 0.000000020 0.000000577 0.000000229 27 6 -0.000000140 0.000000433 0.000000043 28 6 -0.000000144 0.000000612 0.000000153 29 6 -0.000000042 0.000000995 0.000000355 30 6 0.000000139 0.000001132 0.000000507 31 6 0.000000181 0.000000908 0.000000481 32 1 0.000000899 -0.000001031 0.000000266 33 1 0.000000846 0.000000210 0.000000739 34 1 -0.000000177 -0.000000095 -0.000000153 35 1 -0.000000015 0.000000867 0.000000330 36 1 -0.000000006 0.000000121 0.000000052 37 1 0.000000039 -0.000000537 -0.000000192 38 1 -0.000000068 -0.000001229 -0.000000558 39 1 -0.000000619 -0.000001296 -0.000000929 40 1 -0.000000498 -0.000000609 -0.000000593 41 1 -0.000000256 0.000000156 -0.000000137 42 1 -0.000000045 0.000001139 0.000000406 43 1 0.000000243 0.000001399 0.000000724 44 1 0.000000581 0.000000422 0.000000565 45 1 0.000000459 0.000000028 0.000000375 46 1 -0.000000689 0.000000536 -0.000000295 47 1 -0.000000679 0.000000978 -0.000000116 48 1 -0.000000567 0.000000978 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 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 0.000000242 RMS 0.000000045 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= -5.46D-11 DEPred=-7.27D-12 R= 7.51D+00 Trust test= 7.51D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.25075655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56080 D15 2.57680 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60479 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 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0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.808667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976610 6.695387 2 9 0 -1.994764 10.815124 2.800208 3 9 0 2.387006 9.360163 -0.036051 4 8 0 1.081041 8.426395 4.479611 5 7 0 1.111813 11.204081 5.090520 6 7 0 2.122455 10.931597 5.940768 7 7 0 2.691227 12.623102 4.552822 8 7 0 -0.489713 7.380863 6.490451 9 7 0 3.765514 4.212376 11.970404 10 6 0 3.042665 11.807316 5.578962 11 6 0 1.467933 12.209536 4.271990 12 6 0 -0.110357 10.433924 5.116190 13 6 0 -0.055254 9.193680 4.184244 14 6 0 -1.352892 8.342834 4.379033 15 6 0 -1.366115 7.118927 3.456149 16 6 0 -1.476019 7.894189 5.808471 17 6 0 -2.183960 7.277358 8.050514 18 6 0 -0.864687 7.031797 7.769186 19 6 0 2.980418 4.692447 11.260116 20 6 0 0.122881 6.437196 8.679384 21 6 0 -0.115368 6.360337 10.059260 22 6 0 0.815479 5.786694 10.908699 23 6 0 2.015175 5.282149 10.387289 24 6 0 2.268680 5.360148 9.011596 25 6 0 1.328050 5.933155 8.170878 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185384 9.289442 1.978301 28 6 0 1.299928 9.719928 0.665798 29 6 0 0.336120 10.505735 0.054418 30 6 0 -0.782371 10.869071 0.796879 31 6 0 -0.895016 10.438600 2.108456 32 1 0 4.000051 11.862270 6.079860 33 1 0 0.813290 12.606034 3.508351 34 1 0 0.898013 7.979854 5.329453 35 1 0 -2.211510 8.977289 4.142461 36 1 0 -2.733954 7.070005 8.957309 37 1 0 -1.029244 6.767044 10.479615 38 1 0 0.623770 5.734204 11.974948 39 1 0 3.197058 4.969493 8.608853 40 1 0 1.518896 5.987245 7.104944 41 1 0 1.958312 8.675434 2.423418 42 1 0 0.459690 10.823452 -0.974738 43 1 0 -1.569164 11.481950 0.371106 44 1 0 -0.941538 11.084413 4.839195 45 1 0 -0.251351 10.109622 6.148704 46 1 0 -0.485218 6.498878 3.638142 47 1 0 -2.260569 6.517130 3.635739 48 1 0 -1.365644 7.427270 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916294 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441357 3.879128 5.595344 2.844240 0.000000 6 N 5.931133 5.179592 6.185609 3.081487 1.348542 7 N 7.626764 5.319675 5.638890 4.495599 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375122 9 N 9.342811 12.683437 13.136018 9.004240 10.161638 10 C 7.211556 5.837945 6.160098 4.060440 2.081023 11 C 6.590663 4.012580 5.246221 3.808536 1.344526 12 C 4.083907 3.009997 5.825408 2.419677 1.444818 13 C 4.031217 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437443 3.842879 15 C 3.712554 3.806223 5.595045 2.957282 5.049731 16 C 1.734629 4.224998 7.157547 2.930472 4.262361 17 C 1.713050 6.333822 9.519682 4.973114 5.919700 18 C 2.540641 6.346762 8.770206 4.068423 5.337580 19 C 8.183173 11.567613 12.236957 7.970273 9.162805 20 C 3.979680 7.629901 9.467250 4.744795 6.048234 21 C 4.695257 8.721875 10.824793 6.068976 7.046716 22 C 6.069254 9.946366 11.620109 6.954978 7.955320 23 C 6.759235 10.210643 11.198861 6.757186 7.996319 24 C 6.292590 9.301347 9.893130 5.599218 7.131952 25 C 4.977813 7.982406 8.956531 4.461245 6.108848 26 C 5.260862 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835364 3.614983 2.350884 4.945796 5.143122 30 C 6.922452 2.342249 3.607704 4.795986 4.704840 31 C 5.602145 1.352677 4.066154 3.684582 3.675055 32 H 7.998873 6.913063 6.801972 4.784000 3.123128 33 H 6.772026 3.404995 5.057178 4.299351 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240130 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244461 10.599508 6.036867 6.843433 37 H 4.419116 8.734557 11.356684 6.573188 7.301629 38 H 6.765923 10.809641 12.669676 7.977285 8.806424 39 H 7.118194 9.739958 9.729776 5.786047 7.456340 40 H 4.921992 7.361045 7.945061 3.610200 5.607049 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112077 43 H 7.364160 2.554667 4.507664 5.765397 5.434861 44 H 4.146830 2.310686 6.149818 3.359343 2.072133 45 H 3.494237 3.840527 6.765635 2.719264 2.043480 46 H 4.204425 4.648746 5.471409 2.622319 5.176760 47 H 3.462228 4.386516 6.569995 3.940021 5.954567 48 H 4.608838 3.468044 4.877593 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442216 6.430695 0.000000 9 N 9.176279 11.265652 7.627329 0.000000 10 C 1.320823 1.357194 5.736026 9.952696 0.000000 11 C 2.201441 1.321495 5.663041 11.335741 2.085602 12 C 2.431677 3.599826 3.369523 10.035451 3.470145 13 C 3.293652 4.409075 2.965409 10.001797 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734100 6.925363 3.169176 10.357325 6.776774 16 C 4.710877 6.426913 1.304377 8.888128 5.981951 17 C 6.029071 8.036060 2.305424 7.756022 7.344842 18 C 5.241619 7.365610 1.377539 6.858435 6.547524 19 C 8.243699 10.390703 6.482214 1.162477 9.104985 20 C 5.630095 7.867042 2.461139 5.389750 6.853901 21 C 6.547232 8.798866 3.730684 4.829850 7.727601 22 C 7.270389 9.521138 4.875019 3.508333 8.343521 23 C 7.190225 9.401470 5.085707 2.591207 8.170285 24 C 6.363365 8.532860 4.248316 3.508909 7.344930 25 C 5.530723 7.726834 2.867744 4.831016 6.645577 26 C 4.018166 4.363533 4.421577 11.335380 4.647598 27 C 4.390435 4.473144 5.177656 11.501122 4.770109 28 C 5.474486 5.047087 6.526916 12.814303 5.615469 29 C 6.166155 5.501401 7.202038 13.905317 6.288090 30 C 5.907750 5.408291 6.683562 13.778335 6.195120 31 C 4.902529 4.858818 5.358723 12.559635 5.424309 32 H 2.100207 2.150286 6.356853 9.657868 1.081900 33 H 3.230217 2.148920 6.155741 12.279066 3.145710 34 H 3.253576 5.037710 1.905909 8.155899 4.394457 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.898994 8.925748 3.349423 7.712838 8.199066 37 H 6.919382 9.124812 4.072014 5.633691 8.124112 38 H 8.103721 10.335340 5.833613 3.490921 9.145622 39 H 6.619678 8.676691 4.888211 3.492334 7.480635 40 H 5.115292 7.205711 2.520771 5.645366 6.206748 41 H 4.181981 4.544844 4.920316 10.692513 4.576239 42 H 7.113416 6.226750 8.275375 14.906760 7.112716 43 H 6.704630 6.077821 7.445167 14.691807 6.963949 44 H 3.259581 3.955572 4.080083 10.965189 4.116275 45 H 2.520681 4.186070 2.760386 9.208958 3.749308 46 H 5.634806 6.959350 2.985563 9.629299 6.662751 47 H 6.634122 7.914810 3.468623 10.540029 7.738635 48 H 6.076919 6.932240 4.175809 11.318461 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883173 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965560 2.519001 1.503242 2.479219 17 C 7.206938 4.782677 4.811624 3.912249 4.669278 18 C 6.669369 4.379711 4.263886 3.667465 4.342960 19 C 10.374399 8.959089 8.918765 8.913597 9.256460 20 C 7.386082 5.359533 5.276004 4.929745 5.473943 21 C 8.379288 6.405316 6.522826 6.142210 6.763202 22 C 9.258753 7.483788 7.588414 7.339770 7.878749 23 C 9.256622 7.670930 7.620008 7.537295 7.927646 24 C 8.367746 6.824749 6.587864 6.593393 6.867898 25 C 7.390118 5.626460 5.332710 5.231834 5.558169 26 C 3.299730 2.514494 1.523586 2.534747 2.994849 27 C 3.723949 3.582616 2.532694 3.619727 3.661327 28 C 4.385315 4.722784 3.806957 4.766755 4.653929 29 C 4.687414 5.081932 4.350877 5.121836 5.093118 30 C 4.351679 4.392881 3.848360 4.420316 4.634227 31 C 3.660686 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627509 33 H 1.081163 2.855929 3.585437 4.860587 5.904310 34 H 4.396959 2.661720 1.921873 2.470147 3.062146 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125445 5.740506 5.870909 4.948539 5.668874 37 H 8.625035 6.561760 6.816811 6.309118 7.040339 38 H 10.098421 8.346789 8.551264 8.271039 8.857033 39 H 8.614898 7.279951 6.928091 7.069148 7.210615 40 H 6.837041 5.136396 4.614072 4.607229 4.787243 41 H 4.018403 3.823964 2.724617 3.859939 3.813275 42 H 5.519595 6.129934 5.434742 6.172664 6.057213 43 H 4.997022 5.073687 4.697672 5.095517 5.347400 44 H 2.719040 1.091203 2.188454 2.810199 4.221156 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068622 4.220158 2.782993 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862969 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451171 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401809 26 C 3.860725 6.240626 5.749223 10.281074 6.755797 27 C 4.868265 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214626 7.958926 12.719615 9.088173 31 C 4.527881 6.852948 6.606897 11.479989 7.760442 32 H 6.768062 7.946502 7.060664 8.903992 7.156914 33 H 5.721274 7.616400 7.214045 11.287655 8.079036 34 H 2.423391 4.170879 3.155665 7.093393 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603768 2.939251 37 H 4.825935 2.737576 2.728297 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183334 5.881609 4.632052 2.674488 3.407299 40 H 3.779787 4.033564 2.685847 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622204 13.915277 10.609183 43 H 6.515032 8.776667 8.662086 13.614940 9.866106 44 H 3.376788 5.133211 5.001445 9.872548 6.121819 45 H 2.554156 3.920916 3.532018 8.118907 4.475613 46 H 2.763857 4.791741 4.182525 8.565531 5.078160 47 H 2.689345 4.480408 4.393034 9.430193 5.579030 48 H 3.434342 5.703704 5.399233 10.233810 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029980 9.070174 9.021980 7.912654 6.702650 27 C 8.693303 9.599900 9.351900 8.128968 7.045071 28 C 10.076063 10.982807 10.710409 9.465649 8.406347 29 C 10.839051 11.845444 11.699287 10.509181 9.368529 30 C 10.323046 11.429461 11.446219 10.350783 9.121020 31 C 8.969692 10.100015 10.178275 9.135261 7.873628 32 H 7.939998 8.388791 8.111207 7.339640 6.831278 33 H 9.098656 10.063228 10.119467 9.214484 8.156681 34 H 5.101064 5.995394 5.840152 4.722262 3.528116 35 H 6.800791 8.069977 8.397428 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287051 4.290779 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244144 9.036088 8.656840 7.381839 6.399267 42 H 11.916341 12.911684 12.736610 11.525927 10.407273 43 H 11.054626 12.213244 12.312958 11.263372 10.000970 44 H 7.088620 8.245715 8.555102 7.776994 6.541147 45 H 5.419232 6.517928 6.812287 6.091323 4.901691 46 H 6.433252 7.420244 7.299547 6.144482 4.914639 47 H 6.774075 7.930419 8.086445 7.124081 5.812632 48 H 7.825998 8.928266 8.927687 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617053 5.600410 6.418128 7.181262 7.194991 33 H 3.148054 3.671416 4.080016 4.070454 3.593780 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210548 37 H 8.335429 9.139990 10.509785 11.159157 10.518696 38 H 10.049585 10.624881 12.009999 12.843259 12.381168 39 H 8.134148 8.165354 9.447638 10.583634 10.567299 40 H 5.881417 6.107225 7.446037 8.457283 8.301791 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321370 3.651469 4.732519 5.438068 5.221079 47 H 4.004030 4.723072 5.635211 5.956310 5.402184 48 H 2.662847 3.187460 3.923794 4.232186 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462242 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025824 4.972437 0.000000 35 H 2.829446 7.117593 4.766477 3.474616 0.000000 36 H 7.850854 8.751706 8.539420 5.213478 5.205135 37 H 9.141918 8.403154 9.278322 5.631110 6.814870 38 H 11.035658 9.149019 10.906019 7.020026 8.938919 39 H 9.429282 7.385864 9.487582 5.010224 8.078594 40 H 7.113820 6.459323 7.565826 2.740138 5.624286 41 H 3.368892 5.262527 4.235300 3.170664 4.520359 42 H 3.389605 7.961196 4.837429 6.929718 6.060475 43 H 2.135752 7.984401 4.096579 6.552621 4.572642 44 H 2.806452 5.153991 2.676920 3.641784 2.556998 45 H 4.104405 4.599015 3.786423 2.555020 3.024800 46 H 4.246090 7.405781 6.245024 2.639535 3.062179 47 H 4.424394 8.587178 6.821993 3.871029 2.512281 48 H 3.062550 7.870443 5.725255 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305484 0.000000 40 H 4.763440 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801691 10.082836 7.316290 5.416284 42 H 11.087528 12.242286 13.914803 11.558859 9.475868 43 H 9.723418 11.167086 13.133724 11.532104 9.223474 44 H 6.023877 7.103641 9.055049 8.290388 6.096596 45 H 4.826060 5.525825 7.338614 6.660689 4.587174 46 H 5.803148 6.868306 8.444935 6.372295 4.036949 47 H 5.371114 6.958251 8.858600 7.544053 5.157569 48 H 6.700437 8.105747 9.917379 8.081576 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529433 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490529 6.393235 6.056357 4.762130 4.403985 47 H 4.891519 6.870278 5.982082 4.903899 4.822650 48 H 3.550612 5.129085 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598932769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 757. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000000575 0.000000271 2 9 0.000000348 0.000001054 0.000000633 3 9 -0.000000302 0.000000474 -0.000000051 4 8 -0.000000082 -0.000000035 -0.000000060 5 7 0.000000646 -0.000000300 0.000000500 6 7 0.000000465 -0.000000362 0.000000207 7 7 0.000001168 -0.000000395 0.000000513 8 7 -0.000000075 -0.000000049 -0.000000108 9 7 -0.000000453 -0.000002040 -0.000001118 10 6 0.000000845 -0.000000698 0.000000299 11 6 0.000000675 -0.000000155 0.000000650 12 6 0.000000514 0.000000261 0.000000352 13 6 -0.000000012 0.000000357 0.000000166 14 6 -0.000000140 0.000000584 0.000000092 15 6 -0.000000570 0.000000836 -0.000000076 16 6 -0.000000280 0.000000391 0.000000121 17 6 -0.000000080 0.000000133 0.000000006 18 6 -0.000000137 -0.000000041 -0.000000211 19 6 -0.000000312 -0.000001741 -0.000000881 20 6 -0.000000211 -0.000000531 -0.000000437 21 6 -0.000000117 -0.000000728 -0.000000316 22 6 -0.000000286 -0.000001079 -0.000000507 23 6 -0.000000286 -0.000001344 -0.000000765 24 6 -0.000000417 -0.000001107 -0.000000818 25 6 -0.000000434 -0.000000691 -0.000000604 26 6 0.000000017 0.000000541 0.000000223 27 6 -0.000000143 0.000000401 0.000000079 28 6 -0.000000196 0.000000667 0.000000079 29 6 -0.000000002 0.000000964 0.000000368 30 6 0.000000125 0.000001119 0.000000586 31 6 0.000000101 0.000000937 0.000000439 32 1 0.000000896 -0.000001024 0.000000252 33 1 0.000000820 0.000000273 0.000000653 34 1 -0.000000116 -0.000000141 -0.000000158 35 1 -0.000000007 0.000000886 0.000000324 36 1 -0.000000058 0.000000136 0.000000006 37 1 0.000000049 -0.000000612 -0.000000187 38 1 -0.000000083 -0.000001274 -0.000000525 39 1 -0.000000561 -0.000001268 -0.000000932 40 1 -0.000000447 -0.000000580 -0.000000557 41 1 -0.000000258 0.000000139 -0.000000116 42 1 -0.000000050 0.000001141 0.000000406 43 1 0.000000253 0.000001400 0.000000716 44 1 0.000000575 0.000000433 0.000000631 45 1 0.000000465 0.000000009 0.000000303 46 1 -0.000000660 0.000000533 -0.000000280 47 1 -0.000000665 0.000000978 -0.000000117 48 1 -0.000000565 0.000000975 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 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 0.000000188 RMS 0.000000047 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 9.09D-12 DEPred=-1.81D-11 R=-5.03D-01 Trust test=-5.03D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.65536351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.988162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994764 10.815134 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111825 11.204074 5.090521 6 7 0 2.122452 10.931592 5.940787 7 7 0 2.691265 12.623063 4.552818 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765528 4.212404 11.970405 10 6 0 3.042679 11.807291 5.578976 11 6 0 1.467969 12.209509 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894195 5.808474 17 6 0 -2.183966 7.277347 8.050512 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980429 4.692469 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115392 6.360288 10.059253 22 6 0 0.815458 5.786651 10.908692 23 6 0 2.015182 5.282163 10.387289 24 6 0 2.268710 5.360214 9.011603 25 6 0 1.328075 5.933214 8.170885 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505729 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895020 10.438604 2.108455 32 1 0 4.000060 11.862240 6.079886 33 1 0 0.813341 12.606003 3.508324 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733963 7.069989 8.957304 37 1 0 -1.029291 6.766947 10.479605 38 1 0 0.623730 5.734120 11.974936 39 1 0 3.197108 4.969605 8.608865 40 1 0 1.518941 5.987343 7.104957 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481954 0.371106 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251354 10.109631 6.148702 46 1 0 -0.485234 6.498886 3.638139 47 1 0 -2.260585 6.517143 3.635745 48 1 0 -1.365664 7.427281 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441371 3.879136 5.595350 2.844233 0.000000 6 N 5.931136 5.179599 6.185637 3.081493 1.348542 7 N 7.626780 5.319690 5.638883 4.495578 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683434 13.136010 9.004235 10.161614 10 C 7.211563 5.837958 6.160119 4.060432 2.081023 11 C 6.590684 4.012593 5.246204 3.808514 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236950 7.970269 9.162783 20 C 3.979680 7.629903 9.467246 4.744794 6.048227 21 C 4.695256 8.721892 10.824804 6.068992 7.046745 22 C 6.069253 9.946380 11.620117 6.954990 7.955339 23 C 6.759236 10.210642 11.198855 6.757182 7.996301 24 C 6.292593 9.301331 9.893109 5.599197 7.131897 25 C 4.977815 7.982390 8.956510 4.461221 6.108794 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675063 32 H 7.998874 6.913076 6.802003 4.783996 3.123128 33 H 6.772056 3.405009 5.057135 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036869 6.843446 37 H 4.419114 8.734590 11.356708 6.573217 7.301691 38 H 6.765921 10.809663 12.669693 7.977305 8.806464 39 H 7.118197 9.739930 9.729740 5.786011 7.456257 40 H 4.921997 7.361015 7.945024 3.610150 5.606958 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364167 2.554668 4.507664 5.765397 5.434870 44 H 4.146857 2.310685 6.149815 3.359343 2.072135 45 H 3.494251 3.840522 6.765637 2.719266 2.043479 46 H 4.204417 4.648742 5.471399 2.622320 5.176756 47 H 3.462212 4.386515 6.569990 3.940022 5.954565 48 H 4.608830 3.468039 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176246 11.265603 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952647 0.000000 11 C 2.201441 1.321496 5.663029 11.335707 2.085602 12 C 2.431676 3.599826 3.369523 10.035444 3.470145 13 C 3.293659 4.409068 2.965408 10.001793 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357334 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029069 8.036070 2.305424 7.756025 7.344841 18 C 5.241609 7.365602 1.377539 6.858436 6.547511 19 C 8.243667 10.390659 6.482214 1.162477 9.104939 20 C 5.630077 7.867024 2.461139 5.389752 6.853878 21 C 6.547253 8.798892 3.730688 4.829850 7.727621 22 C 7.270401 9.521151 4.875023 3.508333 8.343529 23 C 7.190197 9.401433 5.085707 2.591207 8.170245 24 C 6.363297 8.532777 4.248313 3.508909 7.344845 25 C 5.530655 7.726756 2.867739 4.831016 6.645497 26 C 4.018182 4.363532 4.421576 11.335375 4.647609 27 C 4.390458 4.473136 5.177654 11.501115 4.770123 28 C 5.474512 5.047085 6.526913 12.814297 5.615489 29 C 6.166178 5.501408 7.202036 13.905311 6.288112 30 C 5.907769 5.408304 6.683562 13.778330 6.195140 31 C 4.902544 4.858828 5.358722 12.559631 5.424324 32 H 2.100207 2.150286 6.356832 9.657806 1.081900 33 H 3.230216 2.148920 6.155733 12.279036 3.145710 34 H 3.253572 5.037687 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898993 8.925761 3.349424 7.712843 8.199068 37 H 6.919437 9.124879 4.072022 5.633690 8.124171 38 H 8.103755 10.335379 5.833618 3.490922 9.145656 39 H 6.619579 8.676567 4.888206 3.492335 7.480510 40 H 5.115184 7.205590 2.520762 5.645365 6.206624 41 H 4.182004 4.544828 4.920312 10.692506 4.576249 42 H 7.113441 6.226759 8.275373 14.906754 7.112740 43 H 6.704647 6.077838 7.445167 14.691803 6.963970 44 H 3.259578 3.955578 4.080088 10.965186 4.116276 45 H 2.520675 4.186071 2.760386 9.208955 3.749305 46 H 5.634810 6.959333 2.985569 9.629311 6.662746 47 H 6.634123 7.914803 3.468627 10.540039 7.738632 48 H 6.076928 6.932234 4.175813 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263889 3.667465 4.342960 19 C 10.374368 8.959083 8.918761 8.913598 9.256468 20 C 7.386072 5.359536 5.276005 4.929745 5.473945 21 C 8.379318 6.405348 6.522843 6.142215 6.763198 22 C 9.258771 7.483811 7.588427 7.339774 7.878748 23 C 9.256597 7.670926 7.620006 7.537296 7.927653 24 C 8.367680 6.824719 6.587845 6.593390 6.867912 25 C 7.390055 5.626428 5.332690 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396938 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740522 5.870914 4.948538 5.668866 37 H 8.625104 6.561818 6.816844 6.309129 7.040331 38 H 10.098464 8.346827 8.551286 8.271045 8.857029 39 H 8.614797 7.279901 6.928059 7.069141 7.210634 40 H 6.836938 5.136335 4.614031 4.607221 4.787267 41 H 4.018380 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359939 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214630 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768053 7.946495 7.060646 8.903935 7.156885 33 H 5.721278 7.616423 7.214050 11.287629 8.079031 34 H 2.423391 4.170880 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376799 5.133234 5.001459 9.872546 6.121828 45 H 2.554159 3.920931 3.532027 8.118905 4.475618 46 H 2.763857 4.791735 4.182527 8.565542 5.078165 47 H 2.689343 4.480397 4.393032 9.430202 5.579031 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021977 7.912635 6.702630 27 C 8.693316 9.599910 9.351896 8.128947 7.045049 28 C 10.076076 10.982817 10.710404 9.465628 8.406326 29 C 10.839065 11.845455 11.699283 10.509162 9.368510 30 C 10.323061 11.429473 11.446216 10.350765 9.121002 31 C 8.969708 10.100028 10.178273 9.135243 7.873610 32 H 7.940012 8.388793 8.111158 7.339542 6.831188 33 H 9.098691 10.063250 10.119447 9.214425 8.156625 34 H 5.101077 5.995404 5.840149 4.722243 3.528093 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381816 6.399244 42 H 11.916355 12.911695 12.736606 11.525907 10.407254 43 H 11.054643 12.213256 12.312956 11.263356 10.000954 44 H 7.088656 8.245743 8.555104 7.776970 6.541122 45 H 5.419268 6.517956 6.812287 6.091295 4.901660 46 H 6.433249 7.420244 7.299556 6.144501 4.914658 47 H 6.774062 7.930411 8.086452 7.124103 5.812654 48 H 7.825997 8.928266 8.927694 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181291 7.195015 33 H 3.148032 3.671379 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335459 9.140017 10.509812 11.159185 10.518726 38 H 10.049605 10.624900 12.010018 12.843279 12.381189 39 H 8.134116 8.165319 9.447604 10.583601 10.567268 40 H 5.881379 6.107185 7.446000 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025811 4.972414 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751701 8.539449 5.213480 5.205135 37 H 9.141949 8.403208 9.278395 5.631136 6.814882 38 H 11.035679 9.149048 10.906065 7.020043 8.938925 39 H 9.429252 7.385722 9.487489 5.010193 8.078585 40 H 7.113786 6.459190 7.565732 2.740088 5.624277 41 H 3.368893 5.262545 4.235259 3.170663 4.520358 42 H 3.389605 7.961228 4.837404 6.929718 6.060476 43 H 2.135752 7.984426 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246084 7.405778 6.245000 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801716 10.082853 7.316253 5.416241 42 H 11.087529 12.242314 13.914823 11.558827 9.475834 43 H 9.723425 11.167117 13.133745 11.532075 9.223443 44 H 6.023902 7.103704 9.055092 8.290344 6.096545 45 H 4.826076 5.525888 7.338656 6.660643 4.587115 46 H 5.803142 6.868297 8.444930 6.372320 4.036981 47 H 5.371100 6.958226 8.858584 7.544085 5.157609 48 H 6.700430 8.105742 9.917377 8.081593 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903904 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602563203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000024 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2122 320. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000108 0.000000629 0.000000154 2 9 0.000000288 0.000001073 0.000000644 3 9 -0.000000337 0.000000501 -0.000000043 4 8 -0.000000178 0.000000029 -0.000000109 5 7 0.000000724 0.000000100 0.000000346 6 7 0.000000759 -0.000000680 0.000000271 7 7 0.000000683 -0.000000361 0.000000415 8 7 -0.000000318 0.000000073 -0.000000077 9 7 -0.000000447 -0.000002036 -0.000001116 10 6 0.000000797 -0.000000808 0.000000485 11 6 0.000000845 -0.000000058 0.000000484 12 6 0.000000407 0.000000102 0.000000435 13 6 0.000000124 0.000000323 0.000000155 14 6 -0.000000156 0.000000637 0.000000149 15 6 -0.000000511 0.000000736 -0.000000112 16 6 0.000000040 0.000000383 0.000000018 17 6 0.000000007 0.000000168 0.000000033 18 6 -0.000000127 -0.000000199 -0.000000160 19 6 -0.000000413 -0.000001725 -0.000000962 20 6 -0.000000229 -0.000000522 -0.000000300 21 6 -0.000000064 -0.000000725 -0.000000395 22 6 -0.000000072 -0.000001122 -0.000000575 23 6 -0.000000402 -0.000001269 -0.000000764 24 6 -0.000000483 -0.000001134 -0.000000751 25 6 -0.000000345 -0.000000787 -0.000000520 26 6 0.000000029 0.000000571 0.000000231 27 6 -0.000000159 0.000000444 0.000000048 28 6 -0.000000128 0.000000591 0.000000173 29 6 -0.000000052 0.000001002 0.000000345 30 6 0.000000133 0.000001138 0.000000495 31 6 0.000000209 0.000000894 0.000000496 32 1 0.000000917 -0.000001012 0.000000264 33 1 0.000000869 0.000000198 0.000000753 34 1 -0.000000179 -0.000000089 -0.000000156 35 1 -0.000000025 0.000000863 0.000000332 36 1 -0.000000005 0.000000116 0.000000061 37 1 0.000000035 -0.000000547 -0.000000189 38 1 -0.000000057 -0.000001253 -0.000000541 39 1 -0.000000591 -0.000001295 -0.000000910 40 1 -0.000000493 -0.000000600 -0.000000583 41 1 -0.000000255 0.000000159 -0.000000144 42 1 -0.000000043 0.000001138 0.000000404 43 1 0.000000242 0.000001401 0.000000724 44 1 0.000000580 0.000000423 0.000000553 45 1 0.000000454 0.000000035 0.000000372 46 1 -0.000000703 0.000000541 -0.000000299 47 1 -0.000000689 0.000000974 -0.000000114 48 1 -0.000000569 0.000000980 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000179 RMS 0.000000038 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= 5.46D-12 DEPred=-1.99D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.42571338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.110114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695388 2 9 0 -1.994764 10.815128 2.800208 3 9 0 2.387001 9.360157 -0.036054 4 8 0 1.081039 8.426396 4.479610 5 7 0 1.111817 11.204080 5.090519 6 7 0 2.122455 10.931597 5.940772 7 7 0 2.691238 12.623091 4.552819 8 7 0 -0.489713 7.380867 6.490453 9 7 0 3.765516 4.212382 11.970405 10 6 0 3.042669 11.807310 5.578964 11 6 0 1.467944 12.209529 4.271985 12 6 0 -0.110355 10.433927 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379034 15 6 0 -1.366119 7.118930 3.456151 16 6 0 -1.476020 7.894192 5.808473 17 6 0 -2.183961 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769186 19 6 0 2.980420 4.692452 11.260117 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115376 6.360320 10.059258 22 6 0 0.815471 5.786678 10.908697 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268690 5.360169 9.011599 25 6 0 1.328059 5.933175 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505733 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000054 11.862264 6.079865 33 1 0 0.813305 12.606025 3.508342 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977293 4.142464 36 1 0 -2.733957 7.070001 8.957307 37 1 0 -1.029260 6.767010 10.479612 38 1 0 0.623755 5.734173 11.974945 39 1 0 3.197074 4.969530 8.608858 40 1 0 1.518912 5.987278 7.104949 41 1 0 1.958308 8.675431 2.423416 42 1 0 0.459686 10.823448 -0.974740 43 1 0 -1.569165 11.481951 0.371106 44 1 0 -0.941535 11.084417 4.839193 45 1 0 -0.251351 10.109626 6.148703 46 1 0 -0.485222 6.498881 3.638142 47 1 0 -2.260573 6.517134 3.635742 48 1 0 -1.365650 7.427273 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441361 3.879130 5.595346 2.844238 0.000000 6 N 5.931134 5.179594 6.185617 3.081489 1.348542 7 N 7.626769 5.319679 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375120 9 N 9.342812 12.683437 13.136018 9.004240 10.161634 10 C 7.211559 5.837948 6.160105 4.060438 2.081023 11 C 6.590669 4.012583 5.246216 3.808530 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712551 3.806222 5.595043 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567613 12.236956 7.970273 9.162801 20 C 3.979680 7.629902 9.467249 4.744796 6.048234 21 C 4.695256 8.721881 10.824797 6.068983 7.046729 22 C 6.069253 9.946372 11.620113 6.954983 7.955329 23 C 6.759235 10.210644 11.198860 6.757186 7.996316 24 C 6.292591 9.301342 9.893125 5.599212 7.131936 25 C 4.977814 7.982401 8.956525 4.461238 6.108832 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143125 30 C 6.922453 2.342249 3.607704 4.795986 4.704842 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998874 6.913066 6.801981 4.784000 3.123128 33 H 6.772035 3.404998 5.057165 4.299342 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843438 37 H 4.419115 8.734569 11.356693 6.573199 7.301652 38 H 6.765922 10.809649 12.669684 7.977293 8.806441 39 H 7.118195 9.739949 9.729765 5.786036 7.456315 40 H 4.921993 7.361035 7.945049 3.610184 5.607020 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364162 2.554668 4.507664 5.765397 5.434863 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648745 5.471406 2.622319 5.176759 47 H 3.462223 4.386516 6.569993 3.940022 5.954566 48 H 4.608836 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430691 0.000000 9 N 9.176273 11.265642 7.627330 0.000000 10 C 1.320823 1.357194 5.736021 9.952686 0.000000 11 C 2.201441 1.321495 5.663038 11.335735 2.085602 12 C 2.431676 3.599826 3.369523 10.035451 3.470145 13 C 3.293654 4.409072 2.965409 10.001797 4.286424 14 C 4.606381 5.891161 2.475592 10.044286 5.723930 15 C 5.734101 6.925360 3.169178 10.357328 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036064 2.305424 7.756023 7.344843 18 C 5.241618 7.365609 1.377539 6.858435 6.547522 19 C 8.243693 10.390694 6.482214 1.162477 9.104976 20 C 5.630092 7.867039 2.461139 5.389751 6.853897 21 C 6.547243 8.798878 3.730686 4.829850 7.727612 22 C 7.270398 9.521147 4.875021 3.508333 8.343529 23 C 7.190220 9.401463 5.085707 2.591207 8.170277 24 C 6.363346 8.532836 4.248315 3.508909 7.344906 25 C 5.530703 7.726811 2.867742 4.831016 6.645554 26 C 4.018171 4.363532 4.421577 11.335380 4.647601 27 C 4.390442 4.473141 5.177656 11.501122 4.770114 28 C 5.474494 5.047086 6.526915 12.814303 5.615476 29 C 6.166161 5.501402 7.202038 13.905317 6.288097 30 C 5.907755 5.408294 6.683562 13.778335 6.195126 31 C 4.902533 4.858820 5.358723 12.559635 5.424313 32 H 2.100207 2.150286 6.356848 9.657855 1.081900 33 H 3.230217 2.148920 6.155739 12.279060 3.145710 34 H 3.253575 5.037704 1.905909 8.155899 4.394453 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898996 8.925753 3.349423 7.712839 8.199068 37 H 6.919405 9.124838 4.072017 5.633691 8.124136 38 H 8.103737 10.335358 5.833615 3.490922 9.145639 39 H 6.619648 8.676654 4.888209 3.492334 7.480597 40 H 5.115257 7.205673 2.520768 5.645366 6.206709 41 H 4.181988 4.544840 4.920315 10.692512 4.576242 42 H 7.113424 6.226752 8.275375 14.906760 7.112723 43 H 6.704634 6.077825 7.445167 14.691807 6.963954 44 H 3.259580 3.955574 4.080084 10.965190 4.116275 45 H 2.520679 4.186070 2.760387 9.208959 3.749307 46 H 5.634807 6.959345 2.985564 9.629302 6.662750 47 H 6.634123 7.914808 3.468624 10.540031 7.738634 48 H 6.076922 6.932238 4.175810 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669370 4.379714 4.263888 3.667465 4.342960 19 C 10.374393 8.959089 8.918765 8.913597 9.256462 20 C 7.386081 5.359535 5.276005 4.929745 5.473943 21 C 8.379301 6.405328 6.522832 6.142212 6.763200 22 C 9.258763 7.483797 7.588419 7.339772 7.878748 23 C 9.256618 7.670930 7.620008 7.537295 7.927648 24 C 8.367727 6.824740 6.587859 6.593392 6.867902 25 C 7.390100 5.626450 5.332704 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396953 2.661719 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167490 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625061 6.561781 6.816823 6.309122 7.040336 38 H 10.098439 8.346803 8.551273 8.271041 8.857031 39 H 8.614868 7.279935 6.928082 7.069145 7.210621 40 H 6.837008 5.136376 4.614059 4.607226 4.787251 41 H 4.018397 3.823965 2.724617 3.859938 3.813273 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719615 9.088174 31 C 4.527882 6.852949 6.606898 11.479990 7.760442 32 H 6.768060 7.946502 7.060661 8.903980 7.156908 33 H 5.721275 7.616407 7.214047 11.287651 8.079036 34 H 2.423391 4.170880 3.155665 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622205 13.915277 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866107 44 H 3.376791 5.133218 5.001449 9.872549 6.121823 45 H 2.554157 3.920921 3.532022 8.118908 4.475615 46 H 2.763857 4.791739 4.182525 8.565533 5.078161 47 H 2.689344 4.480404 4.393033 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070180 9.021980 7.912649 6.702644 27 C 8.693308 9.599905 9.351900 8.128962 7.045065 28 C 10.076068 10.982812 10.710409 9.465643 8.406341 29 C 10.839057 11.845449 11.699287 10.509176 9.368523 30 C 10.323052 11.429466 11.446219 10.350778 9.121014 31 C 8.969698 10.100020 10.178276 9.135256 7.873623 32 H 7.940008 8.388798 8.111197 7.339612 6.831252 33 H 9.098670 10.063238 10.119464 9.214467 8.156664 34 H 5.101069 5.995399 5.840152 4.722257 3.528109 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036093 8.656839 7.381833 6.399261 42 H 11.916347 12.911689 12.736610 11.525921 10.407268 43 H 11.054632 12.213249 12.312959 11.263368 10.000965 44 H 7.088633 8.245726 8.555104 7.776987 6.541139 45 H 5.419246 6.517939 6.812288 6.091314 4.901681 46 H 6.433250 7.420243 7.299549 6.144488 4.914644 47 H 6.774070 7.930415 8.086446 7.124088 5.812639 48 H 7.825997 8.928265 8.927689 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181271 7.194998 33 H 3.148047 3.671404 4.080005 4.070446 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335440 9.140000 10.509795 11.159167 10.518706 38 H 10.049593 10.624889 12.010007 12.843267 12.381177 39 H 8.134138 8.165344 9.447628 10.583624 10.567290 40 H 5.881405 6.107213 7.446026 8.457272 8.301781 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025821 4.972430 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850856 8.751706 8.539430 5.213478 5.205135 37 H 9.141929 8.403177 9.278349 5.631120 6.814874 38 H 11.035666 9.149036 10.906037 7.020033 8.938921 39 H 9.429273 7.385822 9.487554 5.010214 8.078591 40 H 7.113809 6.459281 7.565796 2.740122 5.624283 41 H 3.368892 5.262533 4.235288 3.170664 4.520359 42 H 3.389605 7.961206 4.837421 6.929718 6.060475 43 H 2.135752 7.984408 4.096578 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405781 6.245016 2.639537 3.062179 47 H 4.424393 8.587177 6.821990 3.871030 2.512281 48 H 3.062549 7.870446 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801701 10.082844 7.316279 5.416271 42 H 11.087528 12.242296 13.914811 11.558850 9.475857 43 H 9.723420 11.167097 13.133732 11.532095 9.223464 44 H 6.023884 7.103663 9.055065 8.290374 6.096579 45 H 4.826066 5.525848 7.338630 6.660675 4.587154 46 H 5.803146 6.868302 8.444932 6.372303 4.036959 47 H 5.371109 6.958242 8.858593 7.544063 5.157582 48 H 6.700435 8.105744 9.917378 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599237141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000056 0.000000564 0.000000269 2 9 0.000000326 0.000001063 0.000000641 3 9 -0.000000312 0.000000481 -0.000000045 4 8 -0.000000067 -0.000000039 -0.000000086 5 7 0.000000488 -0.000000338 0.000000466 6 7 0.000000592 -0.000000403 0.000000260 7 7 0.000001147 -0.000000488 0.000000633 8 7 -0.000000104 -0.000000011 -0.000000212 9 7 -0.000000460 -0.000002029 -0.000001126 10 6 0.000000862 -0.000000577 0.000000199 11 6 0.000000833 -0.000000058 0.000000635 12 6 0.000000453 0.000000213 0.000000360 13 6 -0.000000023 0.000000337 0.000000161 14 6 -0.000000152 0.000000618 0.000000125 15 6 -0.000000559 0.000000826 -0.000000071 16 6 -0.000000213 0.000000381 0.000000076 17 6 -0.000000140 0.000000146 0.000000013 18 6 -0.000000176 -0.000000055 -0.000000134 19 6 -0.000000366 -0.000001720 -0.000000928 20 6 -0.000000190 -0.000000548 -0.000000384 21 6 -0.000000127 -0.000000726 -0.000000321 22 6 -0.000000217 -0.000001109 -0.000000523 23 6 -0.000000287 -0.000001345 -0.000000738 24 6 -0.000000414 -0.000001122 -0.000000771 25 6 -0.000000410 -0.000000703 -0.000000604 26 6 0.000000005 0.000000555 0.000000236 27 6 -0.000000132 0.000000405 0.000000060 28 6 -0.000000189 0.000000660 0.000000089 29 6 -0.000000008 0.000000970 0.000000374 30 6 0.000000142 0.000001117 0.000000554 31 6 0.000000116 0.000000930 0.000000445 32 1 0.000000848 -0.000001036 0.000000233 33 1 0.000000782 0.000000266 0.000000639 34 1 -0.000000116 -0.000000144 -0.000000143 35 1 -0.000000005 0.000000879 0.000000324 36 1 -0.000000031 0.000000137 0.000000005 37 1 0.000000055 -0.000000595 -0.000000189 38 1 -0.000000076 -0.000001264 -0.000000529 39 1 -0.000000570 -0.000001275 -0.000000928 40 1 -0.000000459 -0.000000583 -0.000000575 41 1 -0.000000248 0.000000137 -0.000000116 42 1 -0.000000049 0.000001139 0.000000411 43 1 0.000000251 0.000001399 0.000000722 44 1 0.000000574 0.000000443 0.000000608 45 1 0.000000466 0.000000011 0.000000331 46 1 -0.000000664 0.000000530 -0.000000283 47 1 -0.000000667 0.000000982 -0.000000115 48 1 -0.000000565 0.000000981 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 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 0.000000188 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= 2.73D-11 DEPred=-9.11D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.12725558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00081 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 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.127792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976602 6.695387 2 9 0 -1.994764 10.815134 2.800210 3 9 0 2.386992 9.360146 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111824 11.204074 5.090521 6 7 0 2.122452 10.931592 5.940785 7 7 0 2.691263 12.623065 4.552818 8 7 0 -0.489716 7.380872 6.490454 9 7 0 3.765527 4.212402 11.970405 10 6 0 3.042679 11.807292 5.578975 11 6 0 1.467967 12.209511 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352898 8.342843 4.379036 15 6 0 -1.366130 7.118937 3.456151 16 6 0 -1.476024 7.894195 5.808474 17 6 0 -2.183966 7.277347 8.050512 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980428 4.692468 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115392 6.360289 10.059253 22 6 0 0.815458 5.786652 10.908692 23 6 0 2.015182 5.282163 10.387289 24 6 0 2.268709 5.360212 9.011603 25 6 0 1.328074 5.933213 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505729 0.054415 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895019 10.438604 2.108456 32 1 0 4.000060 11.862242 6.079883 33 1 0 0.813338 12.606004 3.508325 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733962 7.069989 8.957304 37 1 0 -1.029290 6.766950 10.479605 38 1 0 0.623731 5.734122 11.974936 39 1 0 3.197107 4.969601 8.608865 40 1 0 1.518939 5.987340 7.104956 41 1 0 1.958300 8.675424 2.423413 42 1 0 0.459681 10.823444 -0.974742 43 1 0 -1.569166 11.481954 0.371106 44 1 0 -0.941529 11.084425 4.839190 45 1 0 -0.251353 10.109630 6.148702 46 1 0 -0.485234 6.498886 3.638139 47 1 0 -2.260585 6.517142 3.635744 48 1 0 -1.365663 7.427281 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441371 3.879135 5.595350 2.844233 0.000000 6 N 5.931136 5.179599 6.185635 3.081492 1.348542 7 N 7.626780 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375114 9 N 9.342813 12.683434 13.136011 9.004235 10.161615 10 C 7.211563 5.837957 6.160117 4.060433 2.081023 11 C 6.590683 4.012592 5.246205 3.808515 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236950 7.970269 9.162784 20 C 3.979680 7.629903 9.467247 4.744794 6.048228 21 C 4.695256 8.721892 10.824804 6.068991 7.046745 22 C 6.069253 9.946380 11.620117 6.954990 7.955339 23 C 6.759236 10.210642 11.198855 6.757182 7.996302 24 C 6.292593 9.301332 9.893110 5.599197 7.131899 25 C 4.977815 7.982391 8.956511 4.461222 6.108796 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802000 4.783997 3.123128 33 H 6.772055 3.405008 5.057137 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843446 37 H 4.419114 8.734589 11.356708 6.573217 7.301690 38 H 6.765921 10.809663 12.669693 7.977305 8.806463 39 H 7.118197 9.739931 9.729741 5.786012 7.456260 40 H 4.921996 7.361015 7.945025 3.610152 5.606961 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146856 2.310685 6.149816 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648742 5.471400 2.622320 5.176756 47 H 3.462213 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430680 0.000000 9 N 9.176248 11.265606 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952650 0.000000 11 C 2.201441 1.321496 5.663030 11.335709 2.085602 12 C 2.431676 3.599827 3.369523 10.035444 3.470145 13 C 3.293658 4.409068 2.965408 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357334 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981946 17 C 6.029070 8.036070 2.305424 7.756024 7.344842 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243669 10.390661 6.482214 1.162477 9.104942 20 C 5.630079 7.867025 2.461139 5.389752 6.853880 21 C 6.547254 8.798892 3.730688 4.829850 7.727622 22 C 7.270402 9.521151 4.875023 3.508333 8.343531 23 C 7.190199 9.401436 5.085707 2.591207 8.170248 24 C 6.363300 8.532780 4.248313 3.508909 7.344849 25 C 5.530658 7.726760 2.867739 4.831016 6.645500 26 C 4.018181 4.363531 4.421576 11.335376 4.647608 27 C 4.390456 4.473137 5.177654 11.501116 4.770122 28 C 5.474510 5.047085 6.526913 12.814297 5.615488 29 C 6.166176 5.501407 7.202037 13.905311 6.288111 30 C 5.907767 5.408303 6.683562 13.778330 6.195139 31 C 4.902542 4.858827 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356833 9.657810 1.081900 33 H 3.230216 2.148920 6.155733 12.279038 3.145710 34 H 3.253572 5.037689 1.905908 8.155895 4.394444 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898995 8.925761 3.349424 7.712843 8.199069 37 H 6.919437 9.124878 4.072022 5.633690 8.124171 38 H 8.103755 10.335379 5.833618 3.490922 9.145656 39 H 6.619582 8.676572 4.888206 3.492335 7.480515 40 H 5.115188 7.205595 2.520762 5.645366 6.206629 41 H 4.182003 4.544829 4.920312 10.692506 4.576248 42 H 7.113439 6.226758 8.275373 14.906754 7.112738 43 H 6.704645 6.077837 7.445167 14.691803 6.963968 44 H 3.259578 3.955578 4.080087 10.965186 4.116276 45 H 2.520675 4.186071 2.760386 9.208955 3.749306 46 H 5.634810 6.959335 2.985569 9.629311 6.662746 47 H 6.634123 7.914803 3.468627 10.540039 7.738632 48 H 6.076928 6.932234 4.175813 11.318470 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669369 4.379718 4.263888 3.667465 4.342960 19 C 10.374370 8.959083 8.918762 8.913598 9.256468 20 C 7.386073 5.359536 5.276005 4.929745 5.473946 21 C 8.379318 6.405347 6.522842 6.142215 6.763198 22 C 9.258772 7.483811 7.588426 7.339774 7.878749 23 C 9.256599 7.670926 7.620006 7.537296 7.927653 24 C 8.367683 6.824720 6.587846 6.593390 6.867912 25 C 7.390058 5.626429 5.332690 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396940 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625102 6.561816 6.816843 6.309128 7.040331 38 H 10.098463 8.346826 8.551285 8.271045 8.857029 39 H 8.614801 7.279902 6.928060 7.069141 7.210634 40 H 6.836941 5.136337 4.614033 4.607221 4.787266 41 H 4.018381 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073687 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214630 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768054 7.946497 7.060648 8.903939 7.156887 33 H 5.721278 7.616422 7.214049 11.287631 8.079031 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776672 8.662088 13.614936 9.866107 44 H 3.376799 5.133233 5.001458 9.872546 6.121827 45 H 2.554159 3.920931 3.532027 8.118905 4.475618 46 H 2.763857 4.791735 4.182527 8.565542 5.078165 47 H 2.689343 4.480397 4.393032 9.430202 5.579032 48 H 3.434342 5.703699 5.399234 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021977 7.912636 6.702630 27 C 8.693316 9.599910 9.351896 8.128948 7.045050 28 C 10.076076 10.982817 10.710405 9.465629 8.406327 29 C 10.839065 11.845455 11.699283 10.509163 9.368510 30 C 10.323061 11.429473 11.446217 10.350766 9.121002 31 C 8.969708 10.100028 10.178273 9.135244 7.873611 32 H 7.940013 8.388795 8.111161 7.339547 6.831192 33 H 9.098690 10.063250 10.119448 9.214427 8.156627 34 H 5.101077 5.995404 5.840149 4.722244 3.528094 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381817 6.399245 42 H 11.916354 12.911694 12.736606 11.525908 10.407255 43 H 11.054642 12.213256 12.312956 11.263356 10.000954 44 H 7.088655 8.245742 8.555103 7.776970 6.541122 45 H 5.419267 6.517955 6.812287 6.091296 4.901661 46 H 6.433250 7.420244 7.299556 6.144501 4.914657 47 H 6.774063 7.930412 8.086452 7.124103 5.812654 48 H 7.825997 8.928266 8.927694 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418153 7.181289 7.195013 33 H 3.148033 3.671381 4.079981 4.070430 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335458 9.140017 10.509811 11.159184 10.518725 38 H 10.049605 10.624899 12.010018 12.843279 12.381189 39 H 8.134117 8.165321 9.447605 10.583602 10.567269 40 H 5.881380 6.107187 7.446001 8.457249 8.301760 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972416 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539448 5.213480 5.205135 37 H 9.141948 8.403208 9.278393 5.631135 6.814882 38 H 11.035678 9.149050 10.906064 7.020043 8.938925 39 H 9.429253 7.385728 9.487493 5.010193 8.078586 40 H 7.113787 6.459195 7.565735 2.740090 5.624277 41 H 3.368893 5.262543 4.235261 3.170663 4.520359 42 H 3.389605 7.961226 4.837405 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786429 2.555022 3.024793 46 H 4.246085 7.405779 6.245001 2.639540 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062546 7.870450 5.725239 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082853 7.316254 5.416242 42 H 11.087529 12.242313 13.914822 11.558828 9.475835 43 H 9.723424 11.167116 13.133745 11.532076 9.223444 44 H 6.023901 7.103702 9.055090 8.290345 6.096546 45 H 4.826076 5.525886 7.338655 6.660644 4.587116 46 H 5.803142 6.868298 8.444931 6.372320 4.036980 47 H 5.371101 6.958227 8.858585 7.544084 5.157608 48 H 6.700430 8.105742 9.917377 8.081592 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602213094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3143 761. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000083 0.000000628 0.000000173 2 9 0.000000296 0.000001065 0.000000645 3 9 -0.000000331 0.000000499 -0.000000044 4 8 -0.000000151 0.000000018 -0.000000101 5 7 0.000000697 0.000000067 0.000000322 6 7 0.000000767 -0.000000697 0.000000337 7 7 0.000000701 -0.000000431 0.000000483 8 7 -0.000000252 0.000000043 -0.000000062 9 7 -0.000000485 -0.000002015 -0.000001149 10 6 0.000000814 -0.000000725 0.000000389 11 6 0.000000848 0.000000003 0.000000469 12 6 0.000000392 0.000000112 0.000000415 13 6 0.000000097 0.000000300 0.000000153 14 6 -0.000000146 0.000000627 0.000000146 15 6 -0.000000530 0.000000753 -0.000000112 16 6 -0.000000035 0.000000397 0.000000027 17 6 0.000000011 0.000000168 0.000000009 18 6 -0.000000125 -0.000000200 -0.000000124 19 6 -0.000000173 -0.000001863 -0.000000747 20 6 -0.000000223 -0.000000524 -0.000000319 21 6 -0.000000091 -0.000000699 -0.000000451 22 6 -0.000000255 -0.000001043 -0.000000510 23 6 -0.000000456 -0.000001242 -0.000000829 24 6 -0.000000452 -0.000001122 -0.000000934 25 6 -0.000000420 -0.000000746 -0.000000541 26 6 0.000000025 0.000000577 0.000000223 27 6 -0.000000149 0.000000439 0.000000046 28 6 -0.000000140 0.000000606 0.000000164 29 6 -0.000000043 0.000000994 0.000000351 30 6 0.000000137 0.000001134 0.000000503 31 6 0.000000193 0.000000902 0.000000492 32 1 0.000000910 -0.000001028 0.000000272 33 1 0.000000857 0.000000202 0.000000754 34 1 -0.000000185 -0.000000088 -0.000000158 35 1 -0.000000020 0.000000869 0.000000329 36 1 -0.000000010 0.000000124 0.000000049 37 1 0.000000062 -0.000000550 -0.000000183 38 1 -0.000000038 -0.000001251 -0.000000506 39 1 -0.000000567 -0.000001325 -0.000000907 40 1 -0.000000486 -0.000000620 -0.000000565 41 1 -0.000000259 0.000000159 -0.000000140 42 1 -0.000000045 0.000001140 0.000000403 43 1 0.000000241 0.000001400 0.000000723 44 1 0.000000584 0.000000423 0.000000563 45 1 0.000000460 0.000000028 0.000000374 46 1 -0.000000691 0.000000538 -0.000000295 47 1 -0.000000681 0.000000977 -0.000000115 48 1 -0.000000568 0.000000977 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 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 0.000000280 RMS 0.000000049 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= -5.14D-11 DEPred=-8.13D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.69981984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.947408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976611 6.695387 2 9 0 -1.994764 10.815124 2.800208 3 9 0 2.387007 9.360164 -0.036051 4 8 0 1.081041 8.426395 4.479611 5 7 0 1.111813 11.204082 5.090519 6 7 0 2.122455 10.931599 5.940767 7 7 0 2.691225 12.623103 4.552822 8 7 0 -0.489713 7.380863 6.490451 9 7 0 3.765513 4.212374 11.970405 10 6 0 3.042664 11.807318 5.578961 11 6 0 1.467932 12.209537 4.271989 12 6 0 -0.110356 10.433925 5.116190 13 6 0 -0.055254 9.193680 4.184244 14 6 0 -1.352891 8.342834 4.379033 15 6 0 -1.366114 7.118927 3.456150 16 6 0 -1.476018 7.894189 5.808471 17 6 0 -2.183959 7.277358 8.050515 18 6 0 -0.864687 7.031797 7.769186 19 6 0 2.980417 4.692445 11.260117 20 6 0 0.122881 6.437196 8.679384 21 6 0 -0.115367 6.360338 10.059260 22 6 0 0.815479 5.786695 10.908699 23 6 0 2.015175 5.282147 10.387289 24 6 0 2.268679 5.360146 9.011595 25 6 0 1.328049 5.933154 8.170878 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185384 9.289442 1.978301 28 6 0 1.299928 9.719929 0.665798 29 6 0 0.336120 10.505735 0.054418 30 6 0 -0.782371 10.869071 0.796879 31 6 0 -0.895016 10.438600 2.108456 32 1 0 4.000051 11.862272 6.079859 33 1 0 0.813289 12.606035 3.508351 34 1 0 0.898013 7.979854 5.329453 35 1 0 -2.211510 8.977288 4.142461 36 1 0 -2.733954 7.070006 8.957309 37 1 0 -1.029243 6.767046 10.479616 38 1 0 0.623770 5.734205 11.974949 39 1 0 3.197056 4.969490 8.608853 40 1 0 1.518895 5.987243 7.104944 41 1 0 1.958313 8.675435 2.423418 42 1 0 0.459690 10.823452 -0.974738 43 1 0 -1.569164 11.481949 0.371106 44 1 0 -0.941539 11.084413 4.839195 45 1 0 -0.251351 10.109622 6.148704 46 1 0 -0.485217 6.498878 3.638143 47 1 0 -2.260568 6.517129 3.635739 48 1 0 -1.365643 7.427269 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916293 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441356 3.879128 5.595344 2.844240 0.000000 6 N 5.931133 5.179591 6.185608 3.081487 1.348542 7 N 7.626763 5.319675 5.638889 4.495599 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375123 9 N 9.342812 12.683439 13.136019 9.004241 10.161640 10 C 7.211556 5.837945 6.160098 4.060440 2.081023 11 C 6.590662 4.012579 5.246221 3.808537 1.344526 12 C 4.083906 3.009997 5.825408 2.419677 1.444818 13 C 4.031217 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842879 15 C 3.712555 3.806223 5.595045 2.957282 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333822 9.519682 4.973114 5.919700 18 C 2.540641 6.346761 8.770207 4.068423 5.337581 19 C 8.183174 11.567614 12.236958 7.970275 9.162807 20 C 3.979680 7.629901 9.467250 4.744796 6.048235 21 C 4.695257 8.721874 10.824793 6.068976 7.046717 22 C 6.069254 9.946366 11.620109 6.954978 7.955320 23 C 6.759235 10.210644 11.198861 6.757186 7.996321 24 C 6.292590 9.301348 9.893131 5.599219 7.131954 25 C 4.977813 7.982407 8.956532 4.461246 6.108850 26 C 5.260862 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835364 3.614983 2.350884 4.945796 5.143122 30 C 6.922452 2.342249 3.607704 4.795986 4.704839 31 C 5.602145 1.352677 4.066154 3.684582 3.675055 32 H 7.998873 6.913063 6.801971 4.784001 3.123128 33 H 6.772025 3.404995 5.057178 4.299351 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240131 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244460 10.599508 6.036867 6.843433 37 H 4.419116 8.734556 11.356684 6.573188 7.301628 38 H 6.765923 10.809641 12.669676 7.977285 8.806425 39 H 7.118194 9.739959 9.729777 5.786048 7.456343 40 H 4.921991 7.361045 7.945062 3.610201 5.607052 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112077 43 H 7.364160 2.554667 4.507664 5.765397 5.434860 44 H 4.146829 2.310686 6.149818 3.359343 2.072133 45 H 3.494236 3.840527 6.765635 2.719264 2.043480 46 H 4.204426 4.648746 5.471410 2.622319 5.176760 47 H 3.462229 4.386516 6.569995 3.940021 5.954567 48 H 4.608839 3.468044 4.877593 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442217 6.430696 0.000000 9 N 9.176282 11.265656 7.627330 0.000000 10 C 1.320823 1.357194 5.736027 9.952700 0.000000 11 C 2.201441 1.321495 5.663041 11.335744 2.085602 12 C 2.431677 3.599826 3.369523 10.035453 3.470145 13 C 3.293652 4.409075 2.965409 10.001798 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734100 6.925363 3.169176 10.357325 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029072 8.036060 2.305424 7.756023 7.344842 18 C 5.241620 7.365610 1.377539 6.858436 6.547525 19 C 8.243702 10.390706 6.482214 1.162477 9.104989 20 C 5.630096 7.867043 2.461139 5.389751 6.853902 21 C 6.547233 8.798867 3.730684 4.829850 7.727602 22 C 7.270390 9.521139 4.875019 3.508333 8.343523 23 C 7.190227 9.401473 5.085707 2.591207 8.170288 24 C 6.363368 8.532863 4.248316 3.508909 7.344934 25 C 5.530726 7.726837 2.867744 4.831016 6.645581 26 C 4.018166 4.363533 4.421578 11.335381 4.647598 27 C 4.390435 4.473143 5.177656 11.501123 4.770109 28 C 5.474486 5.047087 6.526916 12.814305 5.615469 29 C 6.166154 5.501400 7.202038 13.905318 6.288090 30 C 5.907750 5.408290 6.683563 13.778336 6.195120 31 C 4.902529 4.858817 5.358723 12.559636 5.424308 32 H 2.100207 2.150286 6.356854 9.657872 1.081900 33 H 3.230217 2.148920 6.155741 12.279069 3.145710 34 H 3.253576 5.037711 1.905909 8.155900 4.394458 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.898995 8.925747 3.349423 7.712838 8.199066 37 H 6.919382 9.124811 4.072014 5.633692 8.124111 38 H 8.103722 10.335341 5.833613 3.490922 9.145623 39 H 6.619682 8.676696 4.888211 3.492334 7.480640 40 H 5.115295 7.205715 2.520771 5.645366 6.206752 41 H 4.181981 4.544844 4.920316 10.692514 4.576239 42 H 7.113416 6.226749 8.275375 14.906761 7.112715 43 H 6.704629 6.077820 7.445167 14.691808 6.963948 44 H 3.259581 3.955572 4.080082 10.965191 4.116275 45 H 2.520681 4.186070 2.760387 9.208960 3.749308 46 H 5.634806 6.959350 2.985562 9.629299 6.662751 47 H 6.634122 7.914810 3.468623 10.540028 7.738635 48 H 6.076919 6.932240 4.175809 11.318461 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883173 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965559 2.519001 1.503242 2.479219 17 C 7.206937 4.782677 4.811624 3.912249 4.669278 18 C 6.669369 4.379711 4.263886 3.667465 4.342960 19 C 10.374401 8.959091 8.918766 8.913597 9.256460 20 C 7.386083 5.359533 5.276005 4.929745 5.473942 21 C 8.379288 6.405316 6.522826 6.142210 6.763201 22 C 9.258754 7.483788 7.588414 7.339770 7.878749 23 C 9.256624 7.670931 7.620009 7.537295 7.927646 24 C 8.367748 6.824751 6.587865 6.593393 6.867897 25 C 7.390121 5.626461 5.332711 5.231834 5.558168 26 C 3.299730 2.514494 1.523586 2.534747 2.994850 27 C 3.723949 3.582616 2.532694 3.619727 3.661327 28 C 4.385315 4.722784 3.806957 4.766755 4.653929 29 C 4.687414 5.081932 4.350877 5.121835 5.093118 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660686 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585437 4.860587 5.904310 34 H 4.396960 2.661720 1.921873 2.470147 3.062145 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125444 5.740506 5.870909 4.948539 5.668874 37 H 8.625034 6.561759 6.816811 6.309118 7.040339 38 H 10.098422 8.346789 8.551264 8.271039 8.857033 39 H 8.614902 7.279953 6.928093 7.069148 7.210614 40 H 6.837044 5.136398 4.614073 4.607229 4.787242 41 H 4.018403 3.823964 2.724617 3.859939 3.813275 42 H 5.519595 6.129934 5.434742 6.172664 6.057213 43 H 4.997022 5.073687 4.697672 5.095517 5.347400 44 H 2.719039 1.091203 2.188454 2.810198 4.221156 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068622 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862969 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025733 2.501355 3.715886 1.402400 22 C 5.975351 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716595 1.401809 26 C 3.860725 6.240625 5.749223 10.281075 6.755797 27 C 4.868265 7.229989 6.544777 10.512214 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983918 8.545632 12.897843 9.538791 30 C 5.869168 8.214626 7.958926 12.719616 9.088173 31 C 4.527881 6.852947 6.606897 11.479990 7.760442 32 H 6.768063 7.946502 7.060665 8.903996 7.156916 33 H 5.721274 7.616399 7.214045 11.287658 8.079036 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825935 2.737576 2.728296 4.581542 2.162642 38 H 6.862950 5.066148 4.646256 2.673955 3.406733 39 H 6.183335 5.881609 4.632052 2.674488 3.407300 40 H 3.779787 4.033564 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622204 13.915279 10.609183 43 H 6.515032 8.776666 8.662086 13.614941 9.866106 44 H 3.376787 5.133210 5.001445 9.872549 6.121819 45 H 2.554156 3.920915 3.532018 8.118909 4.475613 46 H 2.763857 4.791741 4.182525 8.565531 5.078160 47 H 2.689345 4.480408 4.393034 9.430193 5.579030 48 H 3.434342 5.703705 5.399233 10.233810 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029980 9.070174 9.021980 7.912655 6.702650 27 C 8.693303 9.599900 9.351901 8.128968 7.045071 28 C 10.076063 10.982807 10.710410 9.465649 8.406347 29 C 10.839051 11.845445 11.699288 10.509182 9.368530 30 C 10.323046 11.429461 11.446220 10.350784 9.121020 31 C 8.969691 10.100015 10.178276 9.135261 7.873629 32 H 7.939999 8.388793 8.111211 7.339644 6.831281 33 H 9.098656 10.063228 10.119469 9.214486 8.156683 34 H 5.101064 5.995394 5.840153 4.722263 3.528117 35 H 6.800791 8.069977 8.397429 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287051 4.290778 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244144 9.036088 8.656840 7.381839 6.399268 42 H 11.916341 12.911684 12.736611 11.525927 10.407274 43 H 11.054626 12.213244 12.312959 11.263373 10.000971 44 H 7.088619 8.245715 8.555103 7.776995 6.541147 45 H 5.419232 6.517928 6.812287 6.091324 4.901692 46 H 6.433252 7.420243 7.299546 6.144481 4.914638 47 H 6.774075 7.930419 8.086444 7.124080 5.812631 48 H 7.825998 8.928265 8.927687 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617053 5.600409 6.418127 7.181261 7.194990 33 H 3.148054 3.671416 4.080016 4.070454 3.593780 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210547 37 H 8.335428 9.139989 10.509785 11.159156 10.518695 38 H 10.049585 10.624881 12.009999 12.843259 12.381168 39 H 8.134149 8.165356 9.447639 10.583635 10.567300 40 H 5.881418 6.107227 7.446039 8.457284 8.301792 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431462 46 H 3.321370 3.651470 4.732520 5.438068 5.221079 47 H 4.004031 4.723072 5.635212 5.956310 5.402184 48 H 2.662847 3.187461 3.923794 4.232186 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462241 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025825 4.972438 0.000000 35 H 2.829446 7.117593 4.766477 3.474616 0.000000 36 H 7.850854 8.751706 8.539420 5.213478 5.205135 37 H 9.141917 8.403154 9.278321 5.631110 6.814870 38 H 11.035657 9.149020 10.906019 7.020026 8.938919 39 H 9.429283 7.385869 9.487586 5.010225 8.078595 40 H 7.113821 6.459327 7.565829 2.740139 5.624286 41 H 3.368892 5.262527 4.235301 3.170664 4.520359 42 H 3.389605 7.961195 4.837428 6.929718 6.060475 43 H 2.135752 7.984401 4.096578 6.552621 4.572642 44 H 2.806452 5.153991 2.676919 3.641784 2.556998 45 H 4.104405 4.599015 3.786423 2.555019 3.024800 46 H 4.246091 7.405782 6.245024 2.639535 3.062179 47 H 4.424394 8.587178 6.821993 3.871029 2.512281 48 H 3.062551 7.870443 5.725255 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305484 0.000000 40 H 4.763440 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801691 10.082836 7.316292 5.416286 42 H 11.087527 12.242286 13.914803 11.558860 9.475869 43 H 9.723418 11.167085 13.133724 11.532105 9.223474 44 H 6.023876 7.103640 9.055048 8.290390 6.096597 45 H 4.826059 5.525824 7.338613 6.660691 4.587176 46 H 5.803148 6.868306 8.444934 6.372294 4.036948 47 H 5.371114 6.958251 8.858600 7.544051 5.157568 48 H 6.700438 8.105747 9.917379 8.081575 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490529 6.393235 6.056358 4.762130 4.403985 47 H 4.891519 6.870278 5.982082 4.903898 4.822650 48 H 3.550612 5.129085 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598325272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000023 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3325 1964. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000070 0.000000561 0.000000284 2 9 0.000000348 0.000001055 0.000000635 3 9 -0.000000303 0.000000474 -0.000000048 4 8 -0.000000075 -0.000000039 -0.000000063 5 7 0.000000595 -0.000000363 0.000000531 6 7 0.000000461 -0.000000337 0.000000186 7 7 0.000001227 -0.000000411 0.000000560 8 7 -0.000000064 -0.000000038 -0.000000162 9 7 -0.000000426 -0.000002055 -0.000001094 10 6 0.000000845 -0.000000660 0.000000259 11 6 0.000000702 -0.000000153 0.000000666 12 6 0.000000523 0.000000270 0.000000348 13 6 -0.000000023 0.000000359 0.000000172 14 6 -0.000000145 0.000000584 0.000000094 15 6 -0.000000569 0.000000841 -0.000000070 16 6 -0.000000289 0.000000391 0.000000110 17 6 -0.000000123 0.000000139 0.000000014 18 6 -0.000000171 -0.000000022 -0.000000212 19 6 -0.000000534 -0.000001605 -0.000001082 20 6 -0.000000191 -0.000000542 -0.000000426 21 6 -0.000000091 -0.000000749 -0.000000266 22 6 -0.000000125 -0.000001155 -0.000000549 23 6 -0.000000248 -0.000001366 -0.000000731 24 6 -0.000000423 -0.000001130 -0.000000632 25 6 -0.000000391 -0.000000713 -0.000000585 26 6 0.000000004 0.000000545 0.000000234 27 6 -0.000000132 0.000000396 0.000000073 28 6 -0.000000198 0.000000674 0.000000061 29 6 -0.000000003 0.000000964 0.000000376 30 6 0.000000131 0.000001115 0.000000586 31 6 0.000000092 0.000000941 0.000000427 32 1 0.000000883 -0.000001027 0.000000245 33 1 0.000000797 0.000000283 0.000000632 34 1 -0.000000109 -0.000000148 -0.000000153 35 1 -0.000000005 0.000000885 0.000000324 36 1 -0.000000056 0.000000137 0.000000004 37 1 0.000000035 -0.000000606 -0.000000185 38 1 -0.000000087 -0.000001268 -0.000000555 39 1 -0.000000588 -0.000001253 -0.000000930 40 1 -0.000000447 -0.000000576 -0.000000576 41 1 -0.000000254 0.000000134 -0.000000112 42 1 -0.000000050 0.000001140 0.000000409 43 1 0.000000256 0.000001398 0.000000718 44 1 0.000000571 0.000000435 0.000000631 45 1 0.000000464 0.000000008 0.000000300 46 1 -0.000000658 0.000000532 -0.000000280 47 1 -0.000000664 0.000000980 -0.000000116 48 1 -0.000000565 0.000000978 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 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 0.000000226 RMS 0.000000052 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 3.27D-11 DEPred=-1.95D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.39516227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.242773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386991 9.360144 -0.036058 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204073 5.090522 6 7 0 2.122451 10.931591 5.940788 7 7 0 2.691267 12.623061 4.552819 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765529 4.212406 11.970405 10 6 0 3.042680 11.807289 5.578978 11 6 0 1.467971 12.209508 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894195 5.808474 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980430 4.692471 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360287 10.059253 22 6 0 0.815457 5.786650 10.908691 23 6 0 2.015182 5.282164 10.387289 24 6 0 2.268711 5.360217 9.011603 25 6 0 1.328076 5.933217 8.170885 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185373 9.289434 1.978297 28 6 0 1.299916 9.719917 0.665793 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438604 2.108455 32 1 0 4.000060 11.862238 6.079887 33 1 0 0.813344 12.606001 3.508323 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142469 36 1 0 -2.733963 7.069988 8.957303 37 1 0 -1.029293 6.766944 10.479604 38 1 0 0.623729 5.734117 11.974935 39 1 0 3.197110 4.969609 8.608866 40 1 0 1.518942 5.987346 7.104957 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941528 11.084427 4.839189 45 1 0 -0.251354 10.109631 6.148702 46 1 0 -0.485235 6.498887 3.638139 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365665 7.427282 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879136 5.595350 2.844233 0.000000 6 N 5.931136 5.179600 6.185638 3.081493 1.348542 7 N 7.626781 5.319691 5.638883 4.495577 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683434 13.136010 9.004235 10.161612 10 C 7.211563 5.837958 6.160120 4.060432 2.081023 11 C 6.590685 4.012594 5.246203 3.808513 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262361 17 C 1.713050 6.333831 9.519680 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068423 5.337579 19 C 8.183175 11.567610 12.236949 7.970268 9.162781 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721893 10.824804 6.068992 7.046746 22 C 6.069253 9.946380 11.620118 6.954990 7.955339 23 C 6.759236 10.210642 11.198854 6.757182 7.996300 24 C 6.292593 9.301331 9.893108 5.599196 7.131895 25 C 4.977815 7.982390 8.956509 4.461220 6.108792 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704849 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998874 6.913076 6.802004 4.783996 3.123128 33 H 6.772057 3.405010 5.057133 4.299321 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036869 6.843446 37 H 4.419114 8.734591 11.356709 6.573218 7.301693 38 H 6.765921 10.809664 12.669694 7.977306 8.806464 39 H 7.118197 9.739929 9.729739 5.786010 7.456253 40 H 4.921997 7.361014 7.945022 3.610149 5.606954 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434871 44 H 4.146858 2.310684 6.149815 3.359343 2.072135 45 H 3.494251 3.840522 6.765637 2.719267 2.043479 46 H 4.204416 4.648742 5.471398 2.622320 5.176756 47 H 3.462212 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430678 0.000000 9 N 9.176243 11.265600 7.627330 0.000000 10 C 1.320823 1.357194 5.736006 9.952643 0.000000 11 C 2.201441 1.321496 5.663028 11.335704 2.085602 12 C 2.431676 3.599827 3.369523 10.035443 3.470145 13 C 3.293659 4.409067 2.965408 10.001793 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029069 8.036070 2.305424 7.756025 7.344841 18 C 5.241608 7.365602 1.377539 6.858436 6.547510 19 C 8.243665 10.390655 6.482214 1.162477 9.104936 20 C 5.630076 7.867022 2.461139 5.389752 6.853876 21 C 6.547253 8.798891 3.730689 4.829850 7.727621 22 C 7.270400 9.521150 4.875023 3.508333 8.343528 23 C 7.190195 9.401430 5.085707 2.591207 8.170242 24 C 6.363293 8.532772 4.248313 3.508909 7.344840 25 C 5.530652 7.726752 2.867739 4.831016 6.645493 26 C 4.018183 4.363532 4.421576 11.335375 4.647609 27 C 4.390459 4.473136 5.177653 11.501115 4.770124 28 C 5.474513 5.047085 6.526913 12.814296 5.615490 29 C 6.166179 5.501408 7.202036 13.905311 6.288113 30 C 5.907769 5.408305 6.683562 13.778329 6.195141 31 C 4.902544 4.858828 5.358722 12.559630 5.424325 32 H 2.100207 2.150286 6.356830 9.657802 1.081900 33 H 3.230216 2.148920 6.155732 12.279034 3.145710 34 H 3.253572 5.037686 1.905907 8.155895 4.394442 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898993 8.925762 3.349424 7.712843 8.199068 37 H 6.919438 9.124881 4.072023 5.633690 8.124172 38 H 8.103754 10.335379 5.833618 3.490922 9.145655 39 H 6.619574 8.676561 4.888205 3.492335 7.480504 40 H 5.115180 7.205585 2.520762 5.645366 6.206619 41 H 4.182005 4.544827 4.920312 10.692505 4.576249 42 H 7.113442 6.226759 8.275373 14.906753 7.112741 43 H 6.704648 6.077840 7.445167 14.691802 6.963971 44 H 3.259578 3.955578 4.080088 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208955 3.749305 46 H 5.634810 6.959333 2.985569 9.629312 6.662745 47 H 6.634123 7.914802 3.468627 10.540040 7.738632 48 H 6.076929 6.932234 4.175814 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479219 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263888 3.667465 4.342960 19 C 10.374366 8.959083 8.918761 8.913598 9.256469 20 C 7.386071 5.359536 5.276005 4.929745 5.473946 21 C 8.379318 6.405348 6.522843 6.142215 6.763198 22 C 9.258771 7.483812 7.588427 7.339775 7.878749 23 C 9.256595 7.670926 7.620005 7.537296 7.927654 24 C 8.367677 6.824718 6.587845 6.593390 6.867913 25 C 7.390052 5.626427 5.332689 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396937 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625106 6.561819 6.816844 6.309129 7.040331 38 H 10.098464 8.346828 8.551286 8.271045 8.857029 39 H 8.614793 7.279899 6.928058 7.069141 7.210635 40 H 6.836933 5.136333 4.614030 4.607220 4.787268 41 H 4.018379 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997033 5.073686 4.697672 5.095518 5.347396 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068604 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544775 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846478 8.739525 29 C 6.573671 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768052 7.946495 7.060645 8.903931 7.156882 33 H 5.721278 7.616424 7.214050 11.287628 8.079030 34 H 2.423391 4.170880 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915271 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133235 5.001459 9.872546 6.121828 45 H 2.554159 3.920932 3.532027 8.118905 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078165 47 H 2.689343 4.480396 4.393032 9.430203 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021976 7.912634 6.702629 27 C 8.693316 9.599911 9.351895 8.128946 7.045048 28 C 10.076076 10.982817 10.710404 9.465627 8.406325 29 C 10.839066 11.845455 11.699283 10.509161 9.368509 30 C 10.323062 11.429474 11.446216 10.350765 9.121001 31 C 8.969709 10.100028 10.178273 9.135242 7.873609 32 H 7.940011 8.388791 8.111154 7.339537 6.831183 33 H 9.098691 10.063251 10.119445 9.214422 8.156622 34 H 5.101078 5.995404 5.840148 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656833 7.381815 6.399243 42 H 11.916355 12.911695 12.736605 11.525906 10.407253 43 H 11.054643 12.213257 12.312956 11.263355 10.000953 44 H 7.088657 8.245744 8.555103 7.776969 6.541121 45 H 5.419269 6.517956 6.812286 6.091294 4.901659 46 H 6.433249 7.420244 7.299557 6.144502 4.914659 47 H 6.774062 7.930411 8.086453 7.124104 5.812656 48 H 7.825997 8.928267 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600431 6.418157 7.181293 7.195016 33 H 3.148031 3.671377 4.079977 4.070428 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335460 9.140018 10.509813 11.159186 10.518727 38 H 10.049606 10.624900 12.010018 12.843279 12.381190 39 H 8.134115 8.165318 9.447602 10.583600 10.567267 40 H 5.881378 6.107184 7.445999 8.457247 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025810 4.972413 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850860 8.751700 8.539451 5.213480 5.205135 37 H 9.141950 8.403209 9.278397 5.631137 6.814882 38 H 11.035680 9.149047 10.906066 7.020044 8.938926 39 H 9.429251 7.385716 9.487485 5.010191 8.078585 40 H 7.113785 6.459185 7.565728 2.740086 5.624277 41 H 3.368893 5.262545 4.235257 3.170662 4.520358 42 H 3.389605 7.961230 4.837403 6.929718 6.060476 43 H 2.135752 7.984428 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676933 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246084 7.405778 6.244999 2.639541 3.062179 47 H 4.424392 8.587174 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801717 10.082854 7.316252 5.416239 42 H 11.087530 12.242315 13.914823 11.558825 9.475833 43 H 9.723425 11.167118 13.133746 11.532074 9.223442 44 H 6.023903 7.103706 9.055093 8.290343 6.096543 45 H 4.826077 5.525890 7.338657 6.660641 4.587113 46 H 5.803141 6.868297 8.444931 6.372322 4.036983 47 H 5.371100 6.958225 8.858584 7.544087 5.157611 48 H 6.700430 8.105742 9.917377 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602825996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3104 757. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000126 0.000000636 0.000000147 2 9 0.000000286 0.000001072 0.000000644 3 9 -0.000000337 0.000000501 -0.000000044 4 8 -0.000000185 0.000000034 -0.000000109 5 7 0.000000758 0.000000140 0.000000331 6 7 0.000000768 -0.000000703 0.000000284 7 7 0.000000642 -0.000000359 0.000000396 8 7 -0.000000328 0.000000075 -0.000000055 9 7 -0.000000452 -0.000002033 -0.000001121 10 6 0.000000792 -0.000000829 0.000000506 11 6 0.000000830 -0.000000050 0.000000464 12 6 0.000000402 0.000000095 0.000000440 13 6 0.000000133 0.000000317 0.000000154 14 6 -0.000000152 0.000000636 0.000000149 15 6 -0.000000511 0.000000730 -0.000000117 16 6 0.000000058 0.000000381 0.000000029 17 6 0.000000025 0.000000168 0.000000028 18 6 -0.000000117 -0.000000212 -0.000000165 19 6 -0.000000329 -0.000001778 -0.000000886 20 6 -0.000000233 -0.000000520 -0.000000296 21 6 -0.000000079 -0.000000714 -0.000000416 22 6 -0.000000148 -0.000001086 -0.000000548 23 6 -0.000000411 -0.000001264 -0.000000768 24 6 -0.000000472 -0.000001127 -0.000000843 25 6 -0.000000360 -0.000000779 -0.000000533 26 6 0.000000034 0.000000571 0.000000226 27 6 -0.000000163 0.000000447 0.000000048 28 6 -0.000000126 0.000000587 0.000000185 29 6 -0.000000054 0.000001003 0.000000342 30 6 0.000000132 0.000001139 0.000000492 31 6 0.000000218 0.000000891 0.000000502 32 1 0.000000926 -0.000001011 0.000000270 33 1 0.000000879 0.000000191 0.000000765 34 1 -0.000000187 -0.000000082 -0.000000160 35 1 -0.000000027 0.000000863 0.000000332 36 1 -0.000000004 0.000000116 0.000000062 37 1 0.000000041 -0.000000548 -0.000000192 38 1 -0.000000053 -0.000001254 -0.000000532 39 1 -0.000000584 -0.000001301 -0.000000909 40 1 -0.000000496 -0.000000603 -0.000000574 41 1 -0.000000258 0.000000163 -0.000000147 42 1 -0.000000043 0.000001139 0.000000402 43 1 0.000000240 0.000001402 0.000000723 44 1 0.000000582 0.000000420 0.000000550 45 1 0.000000454 0.000000036 0.000000374 46 1 -0.000000706 0.000000543 -0.000000299 47 1 -0.000000690 0.000000973 -0.000000114 48 1 -0.000000570 0.000000979 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 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 0.000000212 RMS 0.000000044 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= -2.91D-11 DEPred=-2.24D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.05944955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57679 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53666 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54077 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60480 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.119485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976609 6.695388 2 9 0 -1.994764 10.815127 2.800208 3 9 0 2.387001 9.360157 -0.036054 4 8 0 1.081040 8.426396 4.479610 5 7 0 1.111817 11.204081 5.090519 6 7 0 2.122455 10.931597 5.940771 7 7 0 2.691236 12.623093 4.552819 8 7 0 -0.489713 7.380867 6.490453 9 7 0 3.765516 4.212380 11.970405 10 6 0 3.042669 11.807311 5.578964 11 6 0 1.467943 12.209529 4.271985 12 6 0 -0.110355 10.433927 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379034 15 6 0 -1.366119 7.118930 3.456151 16 6 0 -1.476019 7.894191 5.808473 17 6 0 -2.183961 7.277356 8.050514 18 6 0 -0.864688 7.031797 7.769186 19 6 0 2.980420 4.692450 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115376 6.360321 10.059258 22 6 0 0.815472 5.786679 10.908697 23 6 0 2.015176 5.282151 10.387290 24 6 0 2.268689 5.360167 9.011598 25 6 0 1.328058 5.933173 8.170881 26 6 0 0.068980 9.646648 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719925 0.665796 29 6 0 0.336117 10.505733 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000054 11.862265 6.079864 33 1 0 0.813303 12.606026 3.508342 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977292 4.142464 36 1 0 -2.733956 7.070001 8.957308 37 1 0 -1.029259 6.767013 10.479612 38 1 0 0.623756 5.734175 11.974945 39 1 0 3.197073 4.969526 8.608858 40 1 0 1.518910 5.987275 7.104949 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459686 10.823448 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941535 11.084417 4.839193 45 1 0 -0.251351 10.109626 6.148703 46 1 0 -0.485222 6.498881 3.638143 47 1 0 -2.260572 6.517133 3.635742 48 1 0 -1.365649 7.427272 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879130 5.595346 2.844238 0.000000 6 N 5.931134 5.179593 6.185616 3.081489 1.348542 7 N 7.626768 5.319678 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375120 9 N 9.342812 12.683438 13.136018 9.004241 10.161635 10 C 7.211558 5.837948 6.160104 4.060438 2.081023 11 C 6.590668 4.012582 5.246217 3.808530 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712552 3.806222 5.595043 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567613 12.236957 7.970274 9.162802 20 C 3.979680 7.629902 9.467250 4.744796 6.048234 21 C 4.695256 8.721881 10.824797 6.068982 7.046728 22 C 6.069253 9.946371 11.620113 6.954983 7.955329 23 C 6.759235 10.210644 11.198861 6.757186 7.996317 24 C 6.292591 9.301343 9.893125 5.599213 7.131938 25 C 4.977814 7.982402 8.956526 4.461239 6.108834 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704842 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998874 6.913066 6.801980 4.784000 3.123128 33 H 6.772034 3.404998 5.057166 4.299343 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843437 37 H 4.419115 8.734568 11.356692 6.573198 7.301650 38 H 6.765922 10.809649 12.669683 7.977293 8.806440 39 H 7.118195 9.739950 9.729767 5.786037 7.456318 40 H 4.921993 7.361036 7.945051 3.610186 5.607023 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364162 2.554668 4.507664 5.765398 5.434863 44 H 4.146836 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648746 5.471407 2.622319 5.176759 47 H 3.462224 4.386516 6.569993 3.940021 5.954566 48 H 4.608836 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176275 11.265645 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952689 0.000000 11 C 2.201441 1.321495 5.663038 11.335736 2.085602 12 C 2.431676 3.599826 3.369524 10.035452 3.470145 13 C 3.293654 4.409072 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734101 6.925360 3.169177 10.357327 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036064 2.305424 7.756023 7.344843 18 C 5.241618 7.365609 1.377539 6.858436 6.547522 19 C 8.243695 10.390696 6.482214 1.162477 9.104978 20 C 5.630093 7.867039 2.461139 5.389751 6.853897 21 C 6.547243 8.798878 3.730685 4.829850 7.727612 22 C 7.270397 9.521147 4.875020 3.508333 8.343529 23 C 7.190221 9.401464 5.085707 2.591207 8.170279 24 C 6.363348 8.532839 4.248315 3.508909 7.344909 25 C 5.530705 7.726814 2.867742 4.831016 6.645557 26 C 4.018170 4.363532 4.421577 11.335381 4.647601 27 C 4.390441 4.473142 5.177656 11.501122 4.770113 28 C 5.474493 5.047086 6.526915 12.814304 5.615475 29 C 6.166161 5.501402 7.202038 13.905318 6.288096 30 C 5.907755 5.408294 6.683563 13.778336 6.195125 31 C 4.902533 4.858820 5.358723 12.559636 5.424312 32 H 2.100207 2.150286 6.356848 9.657858 1.081900 33 H 3.230217 2.148920 6.155739 12.279062 3.145710 34 H 3.253575 5.037704 1.905909 8.155900 4.394454 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898996 8.925752 3.349423 7.712839 8.199068 37 H 6.919403 9.124836 4.072016 5.633691 8.124134 38 H 8.103736 10.335357 5.833615 3.490922 9.145638 39 H 6.619652 8.676659 4.888210 3.492334 7.480602 40 H 5.115261 7.205677 2.520768 5.645366 6.206713 41 H 4.181988 4.544840 4.920315 10.692513 4.576242 42 H 7.113423 6.226752 8.275375 14.906761 7.112722 43 H 6.704634 6.077824 7.445167 14.691808 6.963954 44 H 3.259580 3.955574 4.080084 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208960 3.749307 46 H 5.634807 6.959346 2.985564 9.629302 6.662750 47 H 6.634123 7.914808 3.468624 10.540030 7.738634 48 H 6.076922 6.932238 4.175810 11.318463 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811625 3.912249 4.669276 18 C 6.669370 4.379714 4.263887 3.667465 4.342960 19 C 10.374394 8.959090 8.918766 8.913598 9.256462 20 C 7.386081 5.359535 5.276005 4.929745 5.473943 21 C 8.379300 6.405327 6.522832 6.142211 6.763200 22 C 9.258762 7.483797 7.588419 7.339771 7.878748 23 C 9.256619 7.670931 7.620009 7.537295 7.927648 24 C 8.367729 6.824742 6.587860 6.593392 6.867901 25 C 7.390102 5.626451 5.332705 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585433 4.860586 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062146 35 H 4.899236 2.735833 2.167490 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948538 5.668871 37 H 8.625058 6.561779 6.816822 6.309121 7.040336 38 H 10.098438 8.346802 8.551272 8.271041 8.857031 39 H 8.614871 7.279937 6.928083 7.069146 7.210620 40 H 6.837012 5.136378 4.614060 4.607226 4.787250 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538791 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606898 11.479990 7.760442 32 H 6.768060 7.946502 7.060661 8.903983 7.156909 33 H 5.721275 7.616406 7.214047 11.287652 8.079036 34 H 2.423391 4.170880 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673955 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866107 44 H 3.376791 5.133217 5.001449 9.872549 6.121822 45 H 2.554157 3.920921 3.532021 8.118909 4.475615 46 H 2.763857 4.791739 4.182525 8.565533 5.078161 47 H 2.689344 4.480404 4.393032 9.430194 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070179 9.021980 7.912650 6.702645 27 C 8.693308 9.599905 9.351901 8.128963 7.045065 28 C 10.076068 10.982811 10.710409 9.465644 8.406342 29 C 10.839056 11.845449 11.699287 10.509177 9.368524 30 C 10.323051 11.429466 11.446220 10.350779 9.121015 31 C 8.969697 10.100020 10.178276 9.135256 7.873623 32 H 7.940007 8.388798 8.111199 7.339616 6.831255 33 H 9.098669 10.063238 10.119465 9.214469 8.156666 34 H 5.101069 5.995398 5.840152 4.722258 3.528110 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248914 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036093 8.656840 7.381833 6.399262 42 H 11.916346 12.911689 12.736610 11.525922 10.407268 43 H 11.054632 12.213249 12.312959 11.263368 10.000966 44 H 7.088632 8.245725 8.555104 7.776988 6.541140 45 H 5.419245 6.517938 6.812288 6.091316 4.901682 46 H 6.433250 7.420242 7.299549 6.144487 4.914644 47 H 6.774070 7.930415 8.086446 7.124087 5.812638 48 H 7.825997 8.928265 8.927689 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600415 6.418135 7.181270 7.194997 33 H 3.148048 3.671405 4.080006 4.070447 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335439 9.139999 10.509794 11.159166 10.518705 38 H 10.049592 10.624888 12.010007 12.843267 12.381176 39 H 8.134140 8.165345 9.447629 10.583625 10.567291 40 H 5.881406 6.107214 7.446027 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025822 4.972431 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751706 8.539429 5.213478 5.205135 37 H 9.141928 8.403175 9.278346 5.631119 6.814874 38 H 11.035665 9.149035 10.906036 7.020033 8.938921 39 H 9.429274 7.385827 9.487558 5.010216 8.078592 40 H 7.113810 6.459286 7.565799 2.740124 5.624283 41 H 3.368892 5.262532 4.235289 3.170664 4.520359 42 H 3.389605 7.961205 4.837422 6.929718 6.060475 43 H 2.135752 7.984407 4.096578 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405781 6.245017 2.639537 3.062179 47 H 4.424393 8.587177 6.821991 3.871030 2.512281 48 H 3.062549 7.870445 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801700 10.082843 7.316281 5.416272 42 H 11.087528 12.242295 13.914810 11.558851 9.475858 43 H 9.723420 11.167096 13.133731 11.532097 9.223465 44 H 6.023883 7.103661 9.055064 8.290376 6.096581 45 H 4.826065 5.525846 7.338629 6.660676 4.587156 46 H 5.803146 6.868303 8.444932 6.372302 4.036958 47 H 5.371109 6.958242 8.858594 7.544061 5.157580 48 H 6.700435 8.105744 9.917378 8.081580 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598900593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000015 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 3442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000065 0.000000560 0.000000272 2 9 0.000000328 0.000001063 0.000000641 3 9 -0.000000311 0.000000481 -0.000000045 4 8 -0.000000062 -0.000000044 -0.000000086 5 7 0.000000466 -0.000000368 0.000000478 6 7 0.000000578 -0.000000383 0.000000247 7 7 0.000001184 -0.000000488 0.000000646 8 7 -0.000000099 -0.000000016 -0.000000222 9 7 -0.000000451 -0.000002034 -0.000001118 10 6 0.000000869 -0.000000561 0.000000184 11 6 0.000000835 -0.000000068 0.000000653 12 6 0.000000457 0.000000222 0.000000356 13 6 -0.000000032 0.000000341 0.000000158 14 6 -0.000000154 0.000000621 0.000000123 15 6 -0.000000560 0.000000831 -0.000000067 16 6 -0.000000224 0.000000379 0.000000070 17 6 -0.000000150 0.000000143 0.000000015 18 6 -0.000000177 -0.000000044 -0.000000133 19 6 -0.000000437 -0.000001676 -0.000000992 20 6 -0.000000188 -0.000000549 -0.000000389 21 6 -0.000000120 -0.000000732 -0.000000305 22 6 -0.000000160 -0.000001136 -0.000000544 23 6 -0.000000272 -0.000001354 -0.000000728 24 6 -0.000000423 -0.000001127 -0.000000700 25 6 -0.000000402 -0.000000707 -0.000000599 26 6 0.000000003 0.000000555 0.000000238 27 6 -0.000000133 0.000000403 0.000000062 28 6 -0.000000191 0.000000662 0.000000084 29 6 -0.000000005 0.000000969 0.000000375 30 6 0.000000140 0.000001117 0.000000557 31 6 0.000000112 0.000000929 0.000000444 32 1 0.000000842 -0.000001036 0.000000229 33 1 0.000000777 0.000000270 0.000000632 34 1 -0.000000108 -0.000000151 -0.000000141 35 1 -0.000000004 0.000000878 0.000000325 36 1 -0.000000034 0.000000137 0.000000005 37 1 0.000000050 -0.000000594 -0.000000188 38 1 -0.000000080 -0.000001262 -0.000000536 39 1 -0.000000576 -0.000001270 -0.000000931 40 1 -0.000000458 -0.000000580 -0.000000581 41 1 -0.000000246 0.000000135 -0.000000115 42 1 -0.000000049 0.000001138 0.000000411 43 1 0.000000251 0.000001398 0.000000721 44 1 0.000000573 0.000000444 0.000000611 45 1 0.000000466 0.000000010 0.000000329 46 1 -0.000000661 0.000000529 -0.000000282 47 1 -0.000000666 0.000000982 -0.000000115 48 1 -0.000000565 0.000000982 -0.000000050 ------------------------------------------------------------------- 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 0.000000214 RMS 0.000000040 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 9.09D-12 DEPred=-1.12D-11 R=-8.12D-01 Trust test=-8.12D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.65612754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.946764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111825 11.204074 5.090521 6 7 0 2.122452 10.931591 5.940786 7 7 0 2.691265 12.623063 4.552818 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765528 4.212404 11.970405 10 6 0 3.042679 11.807291 5.578976 11 6 0 1.467969 12.209509 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894195 5.808474 17 6 0 -2.183966 7.277347 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692469 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115392 6.360288 10.059253 22 6 0 0.815458 5.786651 10.908692 23 6 0 2.015182 5.282164 10.387289 24 6 0 2.268710 5.360215 9.011603 25 6 0 1.328075 5.933215 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438604 2.108456 32 1 0 4.000060 11.862240 6.079884 33 1 0 0.813340 12.606003 3.508325 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733963 7.069988 8.957304 37 1 0 -1.029291 6.766947 10.479605 38 1 0 0.623730 5.734120 11.974936 39 1 0 3.197108 4.969605 8.608866 40 1 0 1.518941 5.987343 7.104957 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823444 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 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6.333831 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236950 7.970269 9.162783 20 C 3.979680 7.629903 9.467246 4.744794 6.048227 21 C 4.695256 8.721892 10.824804 6.068992 7.046745 22 C 6.069253 9.946380 11.620118 6.954990 7.955339 23 C 6.759236 10.210642 11.198855 6.757182 7.996301 24 C 6.292593 9.301331 9.893109 5.599196 7.131897 25 C 4.977815 7.982390 8.956510 4.461221 6.108794 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802002 4.783997 3.123128 33 H 6.772056 3.405009 5.057136 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036869 6.843446 37 H 4.419114 8.734590 11.356708 6.573218 7.301691 38 H 6.765921 10.809663 12.669694 7.977305 8.806464 39 H 7.118197 9.739930 9.729740 5.786011 7.456256 40 H 4.921997 7.361015 7.945024 3.610150 5.606958 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146857 2.310684 6.149815 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719267 2.043480 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462212 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176246 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952647 0.000000 11 C 2.201441 1.321496 5.663029 11.335707 2.085602 12 C 2.431676 3.599827 3.369523 10.035444 3.470145 13 C 3.293658 4.409068 2.965408 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243667 10.390659 6.482214 1.162477 9.104940 20 C 5.630078 7.867024 2.461139 5.389752 6.853879 21 C 6.547254 8.798892 3.730688 4.829850 7.727622 22 C 7.270401 9.521151 4.875023 3.508333 8.343530 23 C 7.190197 9.401433 5.085707 2.591207 8.170246 24 C 6.363297 8.532777 4.248313 3.508909 7.344845 25 C 5.530655 7.726756 2.867739 4.831016 6.645497 26 C 4.018182 4.363531 4.421576 11.335375 4.647609 27 C 4.390457 4.473136 5.177654 11.501116 4.770123 28 C 5.474511 5.047085 6.526913 12.814297 5.615489 29 C 6.166177 5.501407 7.202036 13.905311 6.288111 30 C 5.907768 5.408303 6.683562 13.778330 6.195140 31 C 4.902543 4.858827 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356832 9.657807 1.081900 33 H 3.230216 2.148920 6.155733 12.279036 3.145710 34 H 3.253572 5.037688 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898994 8.925762 3.349424 7.712843 8.199069 37 H 6.919438 9.124880 4.072022 5.633690 8.124172 38 H 8.103755 10.335380 5.833618 3.490922 9.145656 39 H 6.619578 8.676567 4.888206 3.492335 7.480510 40 H 5.115184 7.205590 2.520762 5.645366 6.206624 41 H 4.182003 4.544828 4.920312 10.692506 4.576248 42 H 7.113440 6.226758 8.275373 14.906754 7.112739 43 H 6.704646 6.077838 7.445167 14.691803 6.963969 44 H 3.259578 3.955578 4.080088 10.965186 4.116276 45 H 2.520675 4.186071 2.760386 9.208955 3.749305 46 H 5.634810 6.959334 2.985569 9.629312 6.662746 47 H 6.634123 7.914803 3.468627 10.540040 7.738632 48 H 6.076928 6.932234 4.175813 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263888 3.667465 4.342960 19 C 10.374368 8.959083 8.918761 8.913598 9.256469 20 C 7.386072 5.359536 5.276005 4.929745 5.473946 21 C 8.379318 6.405347 6.522843 6.142215 6.763198 22 C 9.258771 7.483811 7.588427 7.339774 7.878749 23 C 9.256597 7.670926 7.620005 7.537296 7.927654 24 C 8.367680 6.824719 6.587845 6.593390 6.867912 25 C 7.390055 5.626428 5.332689 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396939 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870914 4.948538 5.668866 37 H 8.625104 6.561817 6.816843 6.309129 7.040331 38 H 10.098464 8.346827 8.551286 8.271045 8.857029 39 H 8.614797 7.279900 6.928059 7.069141 7.210635 40 H 6.836938 5.136335 4.614031 4.607221 4.787267 41 H 4.018381 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768054 7.946496 7.060647 8.903936 7.156885 33 H 5.721278 7.616423 7.214049 11.287629 8.079031 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376799 5.133234 5.001458 9.872546 6.121828 45 H 2.554159 3.920932 3.532027 8.118905 4.475618 46 H 2.763857 4.791735 4.182527 8.565542 5.078165 47 H 2.689343 4.480397 4.393032 9.430203 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021977 7.912635 6.702630 27 C 8.693316 9.599910 9.351896 8.128947 7.045049 28 C 10.076076 10.982817 10.710404 9.465628 8.406326 29 C 10.839065 11.845455 11.699283 10.509162 9.368510 30 C 10.323061 11.429473 11.446216 10.350765 9.121002 31 C 8.969708 10.100028 10.178273 9.135243 7.873610 32 H 7.940013 8.388794 8.111158 7.339543 6.831188 33 H 9.098690 10.063250 10.119447 9.214425 8.156625 34 H 5.101077 5.995404 5.840149 4.722243 3.528093 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381816 6.399244 42 H 11.916355 12.911695 12.736606 11.525907 10.407254 43 H 11.054642 12.213256 12.312956 11.263355 10.000954 44 H 7.088656 8.245743 8.555103 7.776969 6.541121 45 H 5.419268 6.517955 6.812286 6.091295 4.901660 46 H 6.433250 7.420244 7.299557 6.144501 4.914658 47 H 6.774063 7.930412 8.086453 7.124104 5.812655 48 H 7.825997 8.928267 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418154 7.181290 7.195014 33 H 3.148032 3.671379 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210553 37 H 8.335459 9.140017 10.509812 11.159185 10.518726 38 H 10.049605 10.624900 12.010018 12.843279 12.381189 39 H 8.134116 8.165319 9.447604 10.583601 10.567268 40 H 5.881379 6.107185 7.446000 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025811 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539449 5.213480 5.205135 37 H 9.141949 8.403209 9.278395 5.631136 6.814882 38 H 11.035679 9.149049 10.906065 7.020043 8.938925 39 H 9.429252 7.385723 9.487489 5.010192 8.078586 40 H 7.113786 6.459191 7.565732 2.740088 5.624277 41 H 3.368893 5.262544 4.235260 3.170663 4.520358 42 H 3.389605 7.961227 4.837404 6.929718 6.060476 43 H 2.135752 7.984425 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599011 3.786429 2.555022 3.024793 46 H 4.246085 7.405779 6.245000 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082854 7.316253 5.416241 42 H 11.087529 12.242314 13.914823 11.558827 9.475834 43 H 9.723425 11.167117 13.133745 11.532075 9.223443 44 H 6.023902 7.103703 9.055091 8.290344 6.096545 45 H 4.826077 5.525888 7.338656 6.660642 4.587114 46 H 5.803142 6.868297 8.444931 6.372321 4.036982 47 H 5.371100 6.958226 8.858584 7.544086 5.157610 48 H 6.700430 8.105742 9.917377 8.081593 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602394077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000014 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2635 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2353 1316. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000060 0.000000626 0.000000165 2 9 0.000000295 0.000001064 0.000000645 3 9 -0.000000332 0.000000500 -0.000000044 4 8 -0.000000156 0.000000022 -0.000000101 5 7 0.000000713 0.000000102 0.000000302 6 7 0.000000789 -0.000000722 0.000000357 7 7 0.000000659 -0.000000434 0.000000471 8 7 -0.000000243 0.000000065 -0.000000111 9 7 -0.000000391 -0.000002073 -0.000001064 10 6 0.000000811 -0.000000735 0.000000401 11 6 0.000000852 0.000000018 0.000000453 12 6 0.000000381 0.000000100 0.000000418 13 6 0.000000102 0.000000293 0.000000153 14 6 -0.000000146 0.000000624 0.000000161 15 6 -0.000000530 0.000000749 -0.000000114 16 6 -0.000000050 0.000000407 0.000000019 17 6 -0.000000026 0.000000184 0.000000005 18 6 -0.000000152 -0.000000208 -0.000000105 19 6 -0.000000624 -0.000001589 -0.000001154 20 6 -0.000000218 -0.000000521 -0.000000327 21 6 -0.000000074 -0.000000723 -0.000000334 22 6 0.000000014 -0.000001158 -0.000000599 23 6 -0.000000298 -0.000001336 -0.000000685 24 6 -0.000000486 -0.000001152 -0.000000637 25 6 -0.000000309 -0.000000800 -0.000000540 26 6 0.000000030 0.000000578 0.000000220 27 6 -0.000000151 0.000000442 0.000000046 28 6 -0.000000138 0.000000603 0.000000172 29 6 -0.000000044 0.000000995 0.000000348 30 6 0.000000136 0.000001135 0.000000500 31 6 0.000000198 0.000000901 0.000000497 32 1 0.000000913 -0.000001029 0.000000275 33 1 0.000000864 0.000000196 0.000000764 34 1 -0.000000189 -0.000000082 -0.000000160 35 1 -0.000000017 0.000000866 0.000000330 36 1 -0.000000009 0.000000119 0.000000060 37 1 0.000000036 -0.000000533 -0.000000192 38 1 -0.000000067 -0.000001228 -0.000000562 39 1 -0.000000623 -0.000001298 -0.000000928 40 1 -0.000000501 -0.000000612 -0.000000592 41 1 -0.000000260 0.000000162 -0.000000142 42 1 -0.000000045 0.000001140 0.000000403 43 1 0.000000240 0.000001400 0.000000722 44 1 0.000000586 0.000000422 0.000000561 45 1 0.000000461 0.000000030 0.000000378 46 1 -0.000000694 0.000000538 -0.000000296 47 1 -0.000000680 0.000000977 -0.000000116 48 1 -0.000000568 0.000000976 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 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 0.000000246 RMS 0.000000054 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= -2.59D-11 DEPred=-9.95D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.60988575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.324204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976612 6.695388 2 9 0 -1.994764 10.815123 2.800207 3 9 0 2.387008 9.360165 -0.036050 4 8 0 1.081042 8.426395 4.479611 5 7 0 1.111812 11.204083 5.090519 6 7 0 2.122455 10.931599 5.940765 7 7 0 2.691222 12.623106 4.552821 8 7 0 -0.489712 7.380863 6.490451 9 7 0 3.765511 4.212371 11.970404 10 6 0 3.042663 11.807320 5.578959 11 6 0 1.467930 12.209539 4.271990 12 6 0 -0.110357 10.433924 5.116190 13 6 0 -0.055253 9.193680 4.184244 14 6 0 -1.352891 8.342833 4.379033 15 6 0 -1.366113 7.118926 3.456150 16 6 0 -1.476018 7.894189 5.808471 17 6 0 -2.183959 7.277360 8.050515 18 6 0 -0.864687 7.031797 7.769186 19 6 0 2.980416 4.692443 11.260116 20 6 0 0.122881 6.437195 8.679385 21 6 0 -0.115366 6.360341 10.059261 22 6 0 0.815480 5.786696 10.908700 23 6 0 2.015174 5.282146 10.387289 24 6 0 2.268678 5.360142 9.011595 25 6 0 1.328048 5.933150 8.170877 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185385 9.289442 1.978301 28 6 0 1.299929 9.719929 0.665798 29 6 0 0.336121 10.505735 0.054418 30 6 0 -0.782371 10.869071 0.796879 31 6 0 -0.895016 10.438600 2.108456 32 1 0 4.000050 11.862275 6.079856 33 1 0 0.813285 12.606037 3.508352 34 1 0 0.898014 7.979854 5.329453 35 1 0 -2.211510 8.977287 4.142461 36 1 0 -2.733953 7.070008 8.957309 37 1 0 -1.029240 6.767051 10.479616 38 1 0 0.623773 5.734209 11.974950 39 1 0 3.197053 4.969483 8.608852 40 1 0 1.518893 5.987237 7.104943 41 1 0 1.958314 8.675436 2.423418 42 1 0 0.459690 10.823452 -0.974737 43 1 0 -1.569164 11.481949 0.371106 44 1 0 -0.941539 11.084412 4.839195 45 1 0 -0.251351 10.109622 6.148704 46 1 0 -0.485216 6.498878 3.638143 47 1 0 -2.260567 6.517128 3.635739 48 1 0 -1.365642 7.427268 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916292 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441355 3.879128 5.595344 2.844241 0.000000 6 N 5.931132 5.179591 6.185606 3.081487 1.348542 7 N 7.626762 5.319674 5.638890 4.495601 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375123 9 N 9.342811 12.683438 13.136019 9.004241 10.161642 10 C 7.211555 5.837944 6.160096 4.060441 2.081023 11 C 6.590660 4.012578 5.246222 3.808538 1.344526 12 C 4.083905 3.009997 5.825407 2.419677 1.444818 13 C 4.031216 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712555 3.806223 5.595045 2.957282 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333822 9.519682 4.973114 5.919699 18 C 2.540641 6.346761 8.770207 4.068423 5.337581 19 C 8.183173 11.567613 12.236958 7.970274 9.162809 20 C 3.979680 7.629901 9.467250 4.744796 6.048236 21 C 4.695257 8.721874 10.824792 6.068976 7.046716 22 C 6.069254 9.946366 11.620109 6.954978 7.955320 23 C 6.759235 10.210644 11.198862 6.757186 7.996323 24 C 6.292590 9.301349 9.893132 5.599220 7.131958 25 C 4.977813 7.982408 8.956533 4.461248 6.108854 26 C 5.260861 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670787 29 C 7.835364 3.614983 2.350884 4.945796 5.143121 30 C 6.922451 2.342249 3.607704 4.795986 4.704839 31 C 5.602144 1.352677 4.066154 3.684582 3.675054 32 H 7.998873 6.913062 6.801969 4.784001 3.123128 33 H 6.772023 3.404993 5.057181 4.299353 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240131 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447727 7.244460 10.599509 6.036866 6.843432 37 H 4.419116 8.734555 11.356682 6.573186 7.301625 38 H 6.765923 10.809640 12.669675 7.977284 8.806423 39 H 7.118194 9.739960 9.729779 5.786050 7.456348 40 H 4.921991 7.361047 7.945064 3.610204 5.607058 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112076 43 H 7.364159 2.554667 4.507664 5.765397 5.434860 44 H 4.146826 2.310686 6.149819 3.359343 2.072133 45 H 3.494235 3.840528 6.765634 2.719263 2.043481 46 H 4.204426 4.648747 5.471410 2.622319 5.176761 47 H 3.462230 4.386516 6.569996 3.940021 5.954567 48 H 4.608839 3.468044 4.877593 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442218 6.430698 0.000000 9 N 9.176285 11.265660 7.627329 0.000000 10 C 1.320823 1.357194 5.736028 9.952704 0.000000 11 C 2.201442 1.321495 5.663042 11.335747 2.085602 12 C 2.431677 3.599826 3.369524 10.035453 3.470145 13 C 3.293652 4.409075 2.965409 10.001798 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734100 6.925363 3.169176 10.357324 6.776774 16 C 4.710878 6.426913 1.304377 8.888128 5.981952 17 C 6.029072 8.036060 2.305424 7.756022 7.344842 18 C 5.241621 7.365611 1.377539 6.858435 6.547526 19 C 8.243704 10.390710 6.482214 1.162477 9.104993 20 C 5.630098 7.867045 2.461139 5.389750 6.853904 21 C 6.547232 8.798866 3.730684 4.829850 7.727602 22 C 7.270391 9.521139 4.875019 3.508333 8.343524 23 C 7.190230 9.401476 5.085707 2.591207 8.170292 24 C 6.363373 8.532869 4.248316 3.508909 7.344940 25 C 5.530730 7.726842 2.867744 4.831016 6.645586 26 C 4.018165 4.363533 4.421578 11.335381 4.647597 27 C 4.390433 4.473144 5.177657 11.501123 4.770108 28 C 5.474484 5.047087 6.526916 12.814305 5.615467 29 C 6.166152 5.501399 7.202038 13.905318 6.288088 30 C 5.907748 5.408289 6.683563 13.778336 6.195118 31 C 4.902528 4.858817 5.358723 12.559636 5.424307 32 H 2.100207 2.150286 6.356856 9.657877 1.081900 33 H 3.230217 2.148920 6.155742 12.279071 3.145710 34 H 3.253577 5.037712 1.905910 8.155900 4.394459 35 H 5.082960 6.123493 3.320575 10.941019 6.138318 36 H 6.898995 8.925747 3.349423 7.712838 8.199066 37 H 6.919379 9.124808 4.072013 5.633691 8.124109 38 H 8.103721 10.335339 5.833613 3.490921 9.145622 39 H 6.619689 8.676704 4.888212 3.492334 7.480648 40 H 5.115302 7.205723 2.520771 5.645366 6.206760 41 H 4.181979 4.544845 4.920316 10.692514 4.576238 42 H 7.113414 6.226749 8.275375 14.906761 7.112713 43 H 6.704628 6.077818 7.445167 14.691808 6.963947 44 H 3.259581 3.955572 4.080082 10.965191 4.116275 45 H 2.520682 4.186070 2.760387 9.208960 3.749309 46 H 5.634806 6.959351 2.985562 9.629297 6.662752 47 H 6.634122 7.914810 3.468623 10.540027 7.738636 48 H 6.076918 6.932241 4.175808 11.318459 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965559 2.519000 1.503242 2.479219 17 C 7.206936 4.782676 4.811623 3.912249 4.669279 18 C 6.669369 4.379711 4.263886 3.667465 4.342960 19 C 10.374404 8.959091 8.918766 8.913597 9.256459 20 C 7.386084 5.359533 5.276005 4.929745 5.473942 21 C 8.379287 6.405315 6.522825 6.142209 6.763202 22 C 9.258753 7.483787 7.588413 7.339770 7.878749 23 C 9.256627 7.670931 7.620009 7.537295 7.927645 24 C 8.367753 6.824753 6.587866 6.593393 6.867896 25 C 7.390125 5.626463 5.332712 5.231834 5.558167 26 C 3.299730 2.514494 1.523586 2.534747 2.994850 27 C 3.723950 3.582615 2.532694 3.619727 3.661328 28 C 4.385316 4.722783 3.806957 4.766755 4.653929 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660685 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585438 4.860587 5.904311 34 H 4.396961 2.661720 1.921873 2.470146 3.062145 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125443 5.740505 5.870909 4.948539 5.668874 37 H 8.625031 6.561756 6.816809 6.309117 7.040340 38 H 10.098420 8.346787 8.551263 8.271038 8.857033 39 H 8.614908 7.279956 6.928094 7.069148 7.210613 40 H 6.837051 5.136401 4.614076 4.607229 4.787241 41 H 4.018405 3.823964 2.724617 3.859939 3.813275 42 H 5.519595 6.129934 5.434742 6.172664 6.057213 43 H 4.997021 5.073687 4.697672 5.095517 5.347400 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068623 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862969 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772238 2.451087 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541131 4.942203 3.762444 2.451171 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401809 26 C 3.860725 6.240625 5.749223 10.281075 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983918 8.545632 12.897842 9.538791 30 C 5.869167 8.214625 7.958926 12.719616 9.088173 31 C 4.527881 6.852947 6.606897 11.479990 7.760442 32 H 6.768063 7.946503 7.060667 8.904001 7.156918 33 H 5.721273 7.616398 7.214045 11.287660 8.079037 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825935 2.737576 2.728296 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183335 5.881609 4.632052 2.674488 3.407299 40 H 3.779788 4.033563 2.685847 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622204 13.915278 10.609183 43 H 6.515032 8.776666 8.662085 13.614941 9.866106 44 H 3.376787 5.133208 5.001444 9.872549 6.121819 45 H 2.554156 3.920914 3.532018 8.118909 4.475613 46 H 2.763857 4.791741 4.182525 8.565529 5.078159 47 H 2.689345 4.480409 4.393034 9.430191 5.579029 48 H 3.434342 5.703705 5.399233 10.233808 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029979 9.070174 9.021980 7.912656 6.702652 27 C 8.693302 9.599900 9.351901 8.128970 7.045073 28 C 10.076062 10.982806 10.710410 9.465651 8.406349 29 C 10.839051 11.845444 11.699288 10.509183 9.368531 30 C 10.323045 11.429461 11.446220 10.350785 9.121021 31 C 8.969691 10.100015 10.178276 9.135262 7.873630 32 H 7.939999 8.388794 8.111215 7.339651 6.831287 33 H 9.098655 10.063228 10.119471 9.214491 8.156687 34 H 5.101063 5.995394 5.840153 4.722264 3.528118 35 H 6.800791 8.069977 8.397428 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287050 4.290778 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244144 9.036088 8.656841 7.381841 6.399270 42 H 11.916340 12.911683 12.736611 11.525928 10.407275 43 H 11.054625 12.213243 12.312959 11.263374 10.000972 44 H 7.088618 8.245714 8.555103 7.776997 6.541149 45 H 5.419230 6.517927 6.812288 6.091326 4.901694 46 H 6.433252 7.420243 7.299545 6.144480 4.914636 47 H 6.774075 7.930419 8.086443 7.124079 5.812630 48 H 7.825998 8.928265 8.927686 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617052 5.600408 6.418125 7.181259 7.194988 33 H 3.148056 3.671418 4.080019 4.070456 3.593780 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210547 37 H 8.335427 9.139988 10.509783 11.159155 10.518693 38 H 10.049584 10.624880 12.009998 12.843258 12.381167 39 H 8.134151 8.165358 9.447641 10.583637 10.567302 40 H 5.881420 6.107229 7.446041 8.457286 8.301794 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321370 3.651470 4.732520 5.438069 5.221079 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662847 3.187461 3.923794 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462240 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025826 4.972439 0.000000 35 H 2.829446 7.117593 4.766476 3.474616 0.000000 36 H 7.850854 8.751707 8.539418 5.213477 5.205135 37 H 9.141915 8.403152 9.278318 5.631108 6.814870 38 H 11.035656 9.149020 10.906017 7.020025 8.938918 39 H 9.429285 7.385879 9.487592 5.010227 8.078595 40 H 7.113822 6.459335 7.565835 2.740142 5.624287 41 H 3.368892 5.262526 4.235304 3.170664 4.520359 42 H 3.389605 7.961193 4.837430 6.929718 6.060474 43 H 2.135752 7.984399 4.096578 6.552621 4.572642 44 H 2.806452 5.153991 2.676919 3.641784 2.556997 45 H 4.104405 4.599015 3.786422 2.555019 3.024800 46 H 4.246091 7.405782 6.245025 2.639535 3.062179 47 H 4.424394 8.587178 6.821994 3.871029 2.512281 48 H 3.062551 7.870443 5.725256 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305482 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305484 0.000000 40 H 4.763439 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801690 10.082835 7.316294 5.416288 42 H 11.087527 12.242284 13.914802 11.558862 9.475870 43 H 9.723418 11.167084 13.133723 11.532107 9.223476 44 H 6.023874 7.103636 9.055046 8.290393 6.096600 45 H 4.826058 5.525821 7.338611 6.660694 4.587179 46 H 5.803149 6.868306 8.444934 6.372292 4.036946 47 H 5.371115 6.958253 8.858601 7.544049 5.157565 48 H 6.700438 8.105747 9.917379 8.081574 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529433 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393236 6.056358 4.762130 4.403985 47 H 4.891520 6.870278 5.982082 4.903898 4.822650 48 H 3.550612 5.129086 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598311188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3144 1662. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000065 0.000000562 0.000000290 2 9 0.000000351 0.000001055 0.000000633 3 9 -0.000000301 0.000000472 -0.000000048 4 8 -0.000000068 -0.000000042 -0.000000061 5 7 0.000000584 -0.000000399 0.000000550 6 7 0.000000435 -0.000000311 0.000000170 7 7 0.000001273 -0.000000407 0.000000569 8 7 -0.000000054 -0.000000053 -0.000000139 9 7 -0.000000462 -0.000002033 -0.000001126 10 6 0.000000844 -0.000000652 0.000000244 11 6 0.000000692 -0.000000170 0.000000686 12 6 0.000000536 0.000000282 0.000000345 13 6 -0.000000033 0.000000369 0.000000172 14 6 -0.000000141 0.000000585 0.000000089 15 6 -0.000000573 0.000000845 -0.000000068 16 6 -0.000000302 0.000000382 0.000000129 17 6 -0.000000104 0.000000129 0.000000007 18 6 -0.000000160 -0.000000018 -0.000000212 19 6 -0.000000307 -0.000001742 -0.000000878 20 6 -0.000000203 -0.000000537 -0.000000439 21 6 -0.000000126 -0.000000728 -0.000000300 22 6 -0.000000287 -0.000001083 -0.000000507 23 6 -0.000000273 -0.000001352 -0.000000758 24 6 -0.000000413 -0.000001108 -0.000000806 25 6 -0.000000434 -0.000000686 -0.000000618 26 6 0.000000003 0.000000540 0.000000234 27 6 -0.000000130 0.000000391 0.000000075 28 6 -0.000000203 0.000000679 0.000000055 29 6 -0.000000002 0.000000962 0.000000378 30 6 0.000000132 0.000001113 0.000000591 31 6 0.000000085 0.000000947 0.000000420 32 1 0.000000880 -0.000001026 0.000000243 33 1 0.000000792 0.000000291 0.000000620 34 1 -0.000000105 -0.000000155 -0.000000150 35 1 -0.000000005 0.000000887 0.000000322 36 1 -0.000000055 0.000000140 -0.000000004 37 1 0.000000050 -0.000000616 -0.000000189 38 1 -0.000000086 -0.000001275 -0.000000523 39 1 -0.000000557 -0.000001264 -0.000000934 40 1 -0.000000444 -0.000000576 -0.000000558 41 1 -0.000000253 0.000000132 -0.000000110 42 1 -0.000000050 0.000001140 0.000000410 43 1 0.000000256 0.000001398 0.000000718 44 1 0.000000572 0.000000436 0.000000635 45 1 0.000000465 0.000000006 0.000000295 46 1 -0.000000656 0.000000532 -0.000000279 47 1 -0.000000663 0.000000979 -0.000000117 48 1 -0.000000565 0.000000977 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 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 0.000000260 RMS 0.000000058 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= 2.73D-11 DEPred=-2.32D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.54238996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00001 0.00001 -3.10849 D13 0.04391 0.00000 0.00000 0.00001 0.00001 0.04392 D14 -1.56080 -0.00000 0.00000 -0.00002 -0.00002 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00002 -0.00002 2.57679 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54078 -0.00000 0.00000 -0.00002 -0.00002 1.54076 D18 -0.60479 -0.00000 0.00000 -0.00003 -0.00003 -0.60482 D19 -2.64492 -0.00000 0.00000 -0.00003 -0.00003 -2.64494 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 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0.00081 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 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.716158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976600 6.695387 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386990 9.360144 -0.036059 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111826 11.204073 5.090522 6 7 0 2.122451 10.931590 5.940789 7 7 0 2.691269 12.623058 4.552819 8 7 0 -0.489717 7.380873 6.490454 9 7 0 3.765530 4.212408 11.970405 10 6 0 3.042680 11.807287 5.578979 11 6 0 1.467973 12.209506 4.271978 12 6 0 -0.110353 10.433931 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352900 8.342844 4.379037 15 6 0 -1.366132 7.118939 3.456151 16 6 0 -1.476025 7.894195 5.808474 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864692 7.031796 7.769186 19 6 0 2.980430 4.692472 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115394 6.360284 10.059252 22 6 0 0.815457 5.786648 10.908691 23 6 0 2.015183 5.282165 10.387289 24 6 0 2.268712 5.360220 9.011603 25 6 0 1.328077 5.933219 8.170885 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185373 9.289433 1.978297 28 6 0 1.299916 9.719917 0.665793 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438605 2.108455 32 1 0 4.000061 11.862236 6.079889 33 1 0 0.813346 12.606000 3.508322 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211516 8.977303 4.142469 36 1 0 -2.733964 7.069987 8.957303 37 1 0 -1.029295 6.766940 10.479604 38 1 0 0.623727 5.734114 11.974935 39 1 0 3.197113 4.969614 8.608866 40 1 0 1.518944 5.987351 7.104957 41 1 0 1.958299 8.675422 2.423413 42 1 0 0.459679 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941527 11.084427 4.839189 45 1 0 -0.251355 10.109631 6.148701 46 1 0 -0.485236 6.498887 3.638138 47 1 0 -2.260587 6.517144 3.635744 48 1 0 -1.365666 7.427283 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441373 3.879137 5.595351 2.844232 0.000000 6 N 5.931136 5.179600 6.185640 3.081493 1.348542 7 N 7.626782 5.319692 5.638883 4.495575 2.190271 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683433 13.136009 9.004234 10.161610 10 C 7.211563 5.837959 6.160121 4.060431 2.081023 11 C 6.590686 4.012595 5.246202 3.808512 1.344526 12 C 4.083926 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806219 5.595038 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262360 17 C 1.713050 6.333832 9.519680 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337579 19 C 8.183175 11.567609 12.236948 7.970268 9.162779 20 C 3.979680 7.629903 9.467246 4.744794 6.048225 21 C 4.695256 8.721894 10.824804 6.068993 7.046747 22 C 6.069253 9.946381 11.620118 6.954990 7.955339 23 C 6.759237 10.210642 11.198854 6.757181 7.996298 24 C 6.292593 9.301330 9.893107 5.599194 7.131892 25 C 4.977816 7.982389 8.956508 4.461219 6.108789 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922459 2.342249 3.607705 4.795986 4.704849 31 C 5.602153 1.352677 4.066154 3.684582 3.675064 32 H 7.998874 6.913077 6.802006 4.783996 3.123128 33 H 6.772059 3.405011 5.057131 4.299320 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244471 10.599507 6.036869 6.843446 37 H 4.419113 8.734593 11.356710 6.573219 7.301695 38 H 6.765921 10.809665 12.669694 7.977306 8.806465 39 H 7.118197 9.739928 9.729737 5.786008 7.456248 40 H 4.921997 7.361012 7.945020 3.610146 5.606950 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112087 43 H 7.364168 2.554668 4.507664 5.765397 5.434871 44 H 4.146860 2.310684 6.149815 3.359343 2.072135 45 H 3.494252 3.840522 6.765638 2.719267 2.043479 46 H 4.204416 4.648742 5.471398 2.622320 5.176756 47 H 3.462211 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442200 6.430677 0.000000 9 N 9.176240 11.265596 7.627330 0.000000 10 C 1.320823 1.357194 5.736005 9.952640 0.000000 11 C 2.201441 1.321496 5.663027 11.335702 2.085602 12 C 2.431676 3.599827 3.369523 10.035443 3.470145 13 C 3.293659 4.409067 2.965407 10.001792 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734104 6.925353 3.169181 10.357336 6.776772 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029069 8.036070 2.305424 7.756025 7.344841 18 C 5.241607 7.365601 1.377539 6.858436 6.547509 19 C 8.243662 10.390652 6.482214 1.162477 9.104933 20 C 5.630075 7.867021 2.461139 5.389752 6.853875 21 C 6.547253 8.798892 3.730689 4.829850 7.727621 22 C 7.270400 9.521149 4.875023 3.508333 8.343528 23 C 7.190192 9.401428 5.085707 2.591207 8.170240 24 C 6.363289 8.532768 4.248313 3.508909 7.344836 25 C 5.530648 7.726748 2.867739 4.831016 6.645488 26 C 4.018184 4.363532 4.421576 11.335374 4.647610 27 C 4.390460 4.473136 5.177653 11.501114 4.770125 28 C 5.474514 5.047085 6.526913 12.814296 5.615491 29 C 6.166180 5.501409 7.202036 13.905310 6.288115 30 C 5.907771 5.408306 6.683562 13.778329 6.195143 31 C 4.902545 4.858829 5.358722 12.559630 5.424326 32 H 2.100207 2.150286 6.356829 9.657798 1.081900 33 H 3.230216 2.148920 6.155732 12.279032 3.145710 34 H 3.253571 5.037685 1.905907 8.155894 4.394441 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898993 8.925762 3.349424 7.712844 8.199067 37 H 6.919440 9.124883 4.072023 5.633690 8.124174 38 H 8.103755 10.335380 5.833618 3.490922 9.145656 39 H 6.619569 8.676555 4.888205 3.492335 7.480497 40 H 5.115175 7.205579 2.520761 5.645365 6.206613 41 H 4.182006 4.544826 4.920311 10.692504 4.576250 42 H 7.113444 6.226760 8.275373 14.906753 7.112742 43 H 6.704648 6.077841 7.445167 14.691802 6.963972 44 H 3.259578 3.955579 4.080088 10.965185 4.116276 45 H 2.520674 4.186071 2.760386 9.208954 3.749305 46 H 5.634811 6.959332 2.985570 9.629313 6.662745 47 H 6.634123 7.914802 3.468628 10.540041 7.738632 48 H 6.076929 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883162 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782694 4.811629 3.912248 4.669271 18 C 6.669368 4.379719 4.263889 3.667465 4.342960 19 C 10.374363 8.959082 8.918761 8.913598 9.256469 20 C 7.386070 5.359536 5.276004 4.929745 5.473946 21 C 8.379319 6.405350 6.522844 6.142216 6.763198 22 C 9.258771 7.483813 7.588427 7.339775 7.878749 23 C 9.256593 7.670925 7.620005 7.537296 7.927654 24 C 8.367673 6.824716 6.587844 6.593390 6.867913 25 C 7.390049 5.626425 5.332688 5.231830 5.558184 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723931 3.582617 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093112 30 C 4.351684 4.392881 3.848360 4.420316 4.634221 31 C 3.660691 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585421 4.860583 5.904294 34 H 4.396936 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740524 5.870915 4.948538 5.668865 37 H 8.625108 6.561822 6.816846 6.309129 7.040330 38 H 10.098465 8.346829 8.551287 8.271045 8.857029 39 H 8.614787 7.279896 6.928057 7.069140 7.210636 40 H 6.836928 5.136330 4.614028 4.607220 4.787269 41 H 4.018378 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997034 5.073686 4.697672 5.095518 5.347395 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068604 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281068 6.755797 27 C 4.868263 7.229989 6.544775 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846478 8.739525 29 C 6.573671 8.983920 8.545632 12.897835 9.538789 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852954 6.606900 11.479985 7.760442 32 H 6.768052 7.946494 7.060643 8.903927 7.156880 33 H 5.721278 7.616425 7.214050 11.287625 8.079030 34 H 2.423391 4.170881 3.155665 7.093388 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215234 6.603774 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591078 2.151785 41 H 4.885032 7.125814 6.264828 9.746588 6.893155 42 H 7.638028 10.050815 9.622204 13.915271 10.609181 43 H 6.515035 8.776673 8.662089 13.614935 9.866107 44 H 3.376801 5.133237 5.001460 9.872545 6.121828 45 H 2.554159 3.920933 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689343 4.480396 4.393032 9.430204 5.579032 48 H 3.434342 5.703698 5.399234 10.233820 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070187 9.021976 7.912633 6.702628 27 C 8.693317 9.599911 9.351895 8.128945 7.045047 28 C 10.076077 10.982817 10.710403 9.465626 8.406324 29 C 10.839066 11.845456 11.699282 10.509160 9.368508 30 C 10.323062 11.429474 11.446216 10.350764 9.121000 31 C 8.969709 10.100029 10.178273 9.135242 7.873609 32 H 7.940011 8.388790 8.111151 7.339532 6.831178 33 H 9.098692 10.063251 10.119444 9.214419 8.156619 34 H 5.101078 5.995405 5.840148 4.722241 3.528091 35 H 6.800797 8.069981 8.397428 7.540835 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656833 7.381814 6.399242 42 H 11.916356 12.911695 12.736605 11.525905 10.407252 43 H 11.054644 12.213257 12.312956 11.263354 10.000952 44 H 7.088659 8.245745 8.555103 7.776967 6.541120 45 H 5.419271 6.517957 6.812286 6.091293 4.901657 46 H 6.433249 7.420244 7.299558 6.144503 4.914660 47 H 6.774062 7.930411 8.086454 7.124106 5.812657 48 H 7.825997 8.928267 8.927695 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600432 6.418158 7.181294 7.195018 33 H 3.148030 3.671375 4.079975 4.070427 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335461 9.140019 10.509814 11.159187 10.518728 38 H 10.049606 10.624901 12.010019 12.843280 12.381191 39 H 8.134113 8.165316 9.447600 10.583598 10.567266 40 H 5.881376 6.107182 7.445997 8.457245 8.301756 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321363 3.651460 4.732509 5.438058 5.221070 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187457 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025809 4.972412 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850861 8.751700 8.539452 5.213480 5.205135 37 H 9.141951 8.403211 9.278400 5.631138 6.814883 38 H 11.035680 9.149048 10.906067 7.020044 8.938926 39 H 9.429249 7.385708 9.487480 5.010190 8.078585 40 H 7.113783 6.459178 7.565723 2.740084 5.624276 41 H 3.368893 5.262546 4.235255 3.170662 4.520358 42 H 3.389605 7.961232 4.837402 6.929718 6.060476 43 H 2.135752 7.984429 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676933 3.641786 2.557002 45 H 4.104402 4.599010 3.786430 2.555022 3.024792 46 H 4.246084 7.405778 6.244998 2.639541 3.062179 47 H 4.424392 8.587174 6.821984 3.871032 2.512282 48 H 3.062545 7.870451 5.725236 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707945 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801718 10.082854 7.316250 5.416237 42 H 11.087530 12.242316 13.914824 11.558823 9.475831 43 H 9.723425 11.167120 13.133747 11.532072 9.223441 44 H 6.023904 7.103709 9.055095 8.290340 6.096541 45 H 4.826078 5.525893 7.338659 6.660639 4.587110 46 H 5.803141 6.868297 8.444931 6.372323 4.036984 47 H 5.371099 6.958224 8.858583 7.544088 5.157613 48 H 6.700429 8.105742 9.917377 8.081595 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490519 6.393224 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9603186068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000026 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3460 3385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1280 221. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000132 0.000000639 0.000000140 2 9 0.000000284 0.000001073 0.000000646 3 9 -0.000000339 0.000000503 -0.000000044 4 8 -0.000000191 0.000000037 -0.000000111 5 7 0.000000774 0.000000179 0.000000313 6 7 0.000000791 -0.000000727 0.000000298 7 7 0.000000597 -0.000000358 0.000000381 8 7 -0.000000340 0.000000083 -0.000000060 9 7 -0.000000441 -0.000002040 -0.000001111 10 6 0.000000790 -0.000000843 0.000000526 11 6 0.000000836 -0.000000039 0.000000445 12 6 0.000000393 0.000000085 0.000000444 13 6 0.000000144 0.000000311 0.000000155 14 6 -0.000000155 0.000000636 0.000000150 15 6 -0.000000507 0.000000725 -0.000000120 16 6 0.000000075 0.000000389 0.000000016 17 6 0.000000023 0.000000174 0.000000032 18 6 -0.000000120 -0.000000220 -0.000000163 19 6 -0.000000430 -0.000001718 -0.000000976 20 6 -0.000000233 -0.000000520 -0.000000290 21 6 -0.000000059 -0.000000725 -0.000000399 22 6 -0.000000055 -0.000001124 -0.000000582 23 6 -0.000000409 -0.000001264 -0.000000762 24 6 -0.000000490 -0.000001134 -0.000000747 25 6 -0.000000333 -0.000000797 -0.000000513 26 6 0.000000036 0.000000574 0.000000226 27 6 -0.000000164 0.000000451 0.000000046 28 6 -0.000000121 0.000000582 0.000000191 29 6 -0.000000056 0.000001005 0.000000340 30 6 0.000000132 0.000001141 0.000000487 31 6 0.000000224 0.000000886 0.000000507 32 1 0.000000930 -0.000001011 0.000000272 33 1 0.000000887 0.000000184 0.000000776 34 1 -0.000000191 -0.000000076 -0.000000162 35 1 -0.000000028 0.000000862 0.000000333 36 1 -0.000000003 0.000000113 0.000000068 37 1 0.000000033 -0.000000542 -0.000000190 38 1 -0.000000055 -0.000001250 -0.000000544 39 1 -0.000000596 -0.000001297 -0.000000909 40 1 -0.000000498 -0.000000604 -0.000000583 41 1 -0.000000259 0.000000164 -0.000000148 42 1 -0.000000043 0.000001139 0.000000401 43 1 0.000000239 0.000001403 0.000000724 44 1 0.000000582 0.000000419 0.000000547 45 1 0.000000453 0.000000038 0.000000379 46 1 -0.000000708 0.000000543 -0.000000301 47 1 -0.000000691 0.000000974 -0.000000113 48 1 -0.000000570 0.000000979 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 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 0.000000240 RMS 0.000000050 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= -9.09D-13 DEPred=-2.72D-11 R= 3.35D-02 Trust test= 3.35D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.86690052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.409793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976610 6.695388 2 9 0 -1.994764 10.815127 2.800208 3 9 0 2.387002 9.360158 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111816 11.204081 5.090519 6 7 0 2.122455 10.931598 5.940770 7 7 0 2.691234 12.623095 4.552819 8 7 0 -0.489713 7.380866 6.490453 9 7 0 3.765515 4.212378 11.970405 10 6 0 3.042668 11.807313 5.578963 11 6 0 1.467941 12.209531 4.271985 12 6 0 -0.110355 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342836 4.379034 15 6 0 -1.366118 7.118929 3.456151 16 6 0 -1.476019 7.894191 5.808473 17 6 0 -2.183960 7.277357 8.050515 18 6 0 -0.864688 7.031797 7.769186 19 6 0 2.980419 4.692449 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115375 6.360323 10.059259 22 6 0 0.815472 5.786680 10.908697 23 6 0 2.015176 5.282150 10.387290 24 6 0 2.268687 5.360164 9.011598 25 6 0 1.328057 5.933170 8.170880 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185381 9.289440 1.978299 28 6 0 1.299925 9.719925 0.665796 29 6 0 0.336117 10.505733 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000054 11.862267 6.079863 33 1 0 0.813300 12.606027 3.508343 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977292 4.142463 36 1 0 -2.733956 7.070003 8.957308 37 1 0 -1.029257 6.767017 10.479613 38 1 0 0.623758 5.734178 11.974945 39 1 0 3.197070 4.969521 8.608857 40 1 0 1.518909 5.987271 7.104948 41 1 0 1.958310 8.675432 2.423416 42 1 0 0.459686 10.823449 -0.974739 43 1 0 -1.569165 11.481950 0.371106 44 1 0 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6.333824 9.519682 4.973115 5.919703 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567613 12.236957 7.970274 9.162804 20 C 3.979680 7.629902 9.467250 4.744796 6.048235 21 C 4.695257 8.721880 10.824797 6.068982 7.046728 22 C 6.069254 9.946371 11.620113 6.954983 7.955329 23 C 6.759235 10.210644 11.198861 6.757186 7.996319 24 C 6.292591 9.301344 9.893126 5.599214 7.131941 25 C 4.977814 7.982403 8.956527 4.461240 6.108837 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602146 1.352677 4.066154 3.684582 3.675056 32 H 7.998874 6.913065 6.801979 4.784000 3.123128 33 H 6.772032 3.404997 5.057168 4.299345 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843437 37 H 4.419115 8.734566 11.356692 6.573197 7.301648 38 H 6.765922 10.809648 12.669683 7.977292 8.806439 39 H 7.118195 9.739951 9.729768 5.786039 7.456322 40 H 4.921993 7.361037 7.945052 3.610188 5.607028 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765398 5.434862 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494240 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648746 5.471407 2.622319 5.176759 47 H 3.462225 4.386516 6.569994 3.940021 5.954566 48 H 4.608836 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176277 11.265648 7.627329 0.000000 10 C 1.320823 1.357195 5.736023 9.952692 0.000000 11 C 2.201441 1.321495 5.663039 11.335739 2.085602 12 C 2.431676 3.599826 3.369524 10.035452 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044286 5.723930 15 C 5.734101 6.925361 3.169177 10.357326 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036063 2.305424 7.756023 7.344843 18 C 5.241619 7.365610 1.377539 6.858435 6.547523 19 C 8.243697 10.390699 6.482214 1.162477 9.104981 20 C 5.630094 7.867041 2.461139 5.389751 6.853899 21 C 6.547243 8.798878 3.730685 4.829850 7.727612 22 C 7.270398 9.521147 4.875020 3.508333 8.343530 23 C 7.190223 9.401467 5.085707 2.591207 8.170282 24 C 6.363352 8.532844 4.248315 3.508909 7.344914 25 C 5.530709 7.726818 2.867743 4.831016 6.645561 26 C 4.018170 4.363532 4.421578 11.335381 4.647600 27 C 4.390440 4.473142 5.177656 11.501122 4.770113 28 C 5.474492 5.047086 6.526916 12.814304 5.615474 29 C 6.166160 5.501402 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195124 31 C 4.902532 4.858819 5.358723 12.559636 5.424311 32 H 2.100207 2.150286 6.356850 9.657862 1.081900 33 H 3.230217 2.148920 6.155740 12.279064 3.145710 34 H 3.253575 5.037705 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898996 8.925752 3.349423 7.712839 8.199068 37 H 6.919401 9.124834 4.072016 5.633691 8.124133 38 H 8.103736 10.335357 5.833614 3.490922 9.145638 39 H 6.619657 8.676665 4.888210 3.492334 7.480608 40 H 5.115266 7.205683 2.520768 5.645366 6.206719 41 H 4.181986 4.544841 4.920315 10.692513 4.576242 42 H 7.113422 6.226751 8.275375 14.906761 7.112721 43 H 6.704633 6.077823 7.445167 14.691808 6.963953 44 H 3.259580 3.955573 4.080084 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208960 3.749308 46 H 5.634807 6.959346 2.985564 9.629301 6.662750 47 H 6.634122 7.914808 3.468624 10.540029 7.738635 48 H 6.076921 6.932239 4.175810 11.318462 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669276 18 C 6.669370 4.379714 4.263887 3.667465 4.342960 19 C 10.374396 8.959090 8.918766 8.913597 9.256461 20 C 7.386082 5.359535 5.276005 4.929745 5.473943 21 C 8.379299 6.405326 6.522831 6.142211 6.763200 22 C 9.258762 7.483796 7.588419 7.339771 7.878748 23 C 9.256621 7.670931 7.620009 7.537295 7.927647 24 C 8.367733 6.824743 6.587861 6.593393 6.867900 25 C 7.390105 5.626453 5.332706 5.231833 5.558172 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385313 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585434 4.860586 5.904306 34 H 4.396955 2.661719 1.921873 2.470146 3.062146 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125450 5.740510 5.870911 4.948539 5.668871 37 H 8.625056 6.561777 6.816821 6.309121 7.040336 38 H 10.098437 8.346801 8.551272 8.271040 8.857031 39 H 8.614876 7.279940 6.928084 7.069146 7.210619 40 H 6.837017 5.136381 4.614062 4.607227 4.787248 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057212 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423809 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538791 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606898 11.479990 7.760442 32 H 6.768061 7.946502 7.060663 8.903987 7.156911 33 H 5.721274 7.616405 7.214047 11.287654 8.079036 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866107 44 H 3.376790 5.133216 5.001448 9.872550 6.121822 45 H 2.554157 3.920920 3.532021 8.118909 4.475616 46 H 2.763857 4.791739 4.182525 8.565532 5.078160 47 H 2.689344 4.480405 4.393032 9.430193 5.579029 48 H 3.434342 5.703703 5.399233 10.233811 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070179 9.021980 7.912651 6.702645 27 C 8.693307 9.599905 9.351901 8.128964 7.045066 28 C 10.076068 10.982811 10.710410 9.465645 8.406342 29 C 10.839056 11.845449 11.699288 10.509177 9.368525 30 C 10.323051 11.429466 11.446220 10.350780 9.121016 31 C 8.969697 10.100020 10.178276 9.135257 7.873624 32 H 7.940008 8.388799 8.111203 7.339621 6.831260 33 H 9.098668 10.063237 10.119466 9.214472 8.156669 34 H 5.101068 5.995398 5.840153 4.722259 3.528111 35 H 6.800793 8.069978 8.397429 7.540840 6.166308 36 H 2.928294 4.248915 5.272145 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244149 9.036092 8.656840 7.381834 6.399263 42 H 11.916346 12.911688 12.736610 11.525923 10.407269 43 H 11.054631 12.213248 12.312959 11.263369 10.000967 44 H 7.088631 8.245724 8.555104 7.776989 6.541141 45 H 5.419244 6.517938 6.812289 6.091317 4.901684 46 H 6.433250 7.420242 7.299548 6.144486 4.914642 47 H 6.774070 7.930415 8.086445 7.124085 5.812637 48 H 7.825997 8.928265 8.927688 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418134 7.181268 7.194996 33 H 3.148049 3.671407 4.080008 4.070448 3.593777 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335438 9.139998 10.509793 11.159165 10.518704 38 H 10.049592 10.624888 12.010006 12.843266 12.381175 39 H 8.134141 8.165347 9.447631 10.583627 10.567292 40 H 5.881408 6.107216 7.446029 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751707 8.539427 5.213478 5.205135 37 H 9.141927 8.403174 9.278344 5.631118 6.814874 38 H 11.035665 9.149035 10.906035 7.020032 8.938921 39 H 9.429276 7.385834 9.487562 5.010217 8.078592 40 H 7.113811 6.459292 7.565804 2.740126 5.624284 41 H 3.368892 5.262532 4.235291 3.170664 4.520359 42 H 3.389605 7.961203 4.837423 6.929718 6.060475 43 H 2.135752 7.984406 4.096578 6.552621 4.572642 44 H 2.806452 5.153990 2.676922 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405781 6.245018 2.639536 3.062179 47 H 4.424394 8.587177 6.821991 3.871029 2.512281 48 H 3.062550 7.870445 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801699 10.082843 7.316282 5.416274 42 H 11.087528 12.242295 13.914810 11.558852 9.475860 43 H 9.723420 11.167095 13.133731 11.532098 9.223466 44 H 6.023882 7.103659 9.055062 8.290378 6.096583 45 H 4.826064 5.525844 7.338627 6.660679 4.587159 46 H 5.803146 6.868303 8.444932 6.372300 4.036956 47 H 5.371110 6.958243 8.858594 7.544059 5.157578 48 H 6.700435 8.105745 9.917378 8.081579 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393233 6.056356 4.762130 4.403986 47 H 4.891518 6.870277 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598786583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000016 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3048 2475. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000557 0.000000279 2 9 0.000000330 0.000001063 0.000000640 3 9 -0.000000309 0.000000479 -0.000000045 4 8 -0.000000056 -0.000000047 -0.000000084 5 7 0.000000449 -0.000000405 0.000000494 6 7 0.000000558 -0.000000358 0.000000233 7 7 0.000001228 -0.000000489 0.000000661 8 7 -0.000000092 -0.000000021 -0.000000225 9 7 -0.000000465 -0.000002025 -0.000001131 10 6 0.000000872 -0.000000548 0.000000167 11 6 0.000000831 -0.000000079 0.000000670 12 6 0.000000465 0.000000232 0.000000352 13 6 -0.000000044 0.000000347 0.000000157 14 6 -0.000000153 0.000000622 0.000000123 15 6 -0.000000563 0.000000836 -0.000000064 16 6 -0.000000235 0.000000371 0.000000080 17 6 -0.000000152 0.000000139 0.000000014 18 6 -0.000000175 -0.000000037 -0.000000133 19 6 -0.000000341 -0.000001733 -0.000000906 20 6 -0.000000187 -0.000000550 -0.000000392 21 6 -0.000000134 -0.000000724 -0.000000322 22 6 -0.000000241 -0.000001103 -0.000000514 23 6 -0.000000282 -0.000001348 -0.000000741 24 6 -0.000000408 -0.000001120 -0.000000785 25 6 -0.000000425 -0.000000692 -0.000000612 26 6 0.000000002 0.000000553 0.000000239 27 6 -0.000000132 0.000000400 0.000000064 28 6 -0.000000194 0.000000666 0.000000079 29 6 -0.000000004 0.000000967 0.000000376 30 6 0.000000141 0.000001115 0.000000561 31 6 0.000000107 0.000000932 0.000000441 32 1 0.000000838 -0.000001036 0.000000226 33 1 0.000000769 0.000000277 0.000000621 34 1 -0.000000104 -0.000000156 -0.000000139 35 1 -0.000000002 0.000000879 0.000000324 36 1 -0.000000033 0.000000140 -0.000000000 37 1 0.000000058 -0.000000600 -0.000000188 38 1 -0.000000076 -0.000001266 -0.000000524 39 1 -0.000000564 -0.000001273 -0.000000929 40 1 -0.000000454 -0.000000580 -0.000000573 41 1 -0.000000245 0.000000133 -0.000000113 42 1 -0.000000049 0.000001138 0.000000412 43 1 0.000000252 0.000001398 0.000000721 44 1 0.000000574 0.000000446 0.000000614 45 1 0.000000466 0.000000008 0.000000325 46 1 -0.000000659 0.000000529 -0.000000282 47 1 -0.000000665 0.000000982 -0.000000115 48 1 -0.000000564 0.000000982 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 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 0.000000241 RMS 0.000000046 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=-1.41D-11 R= 4.52D-01 Trust test= 4.52D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.42349031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14147 D30 0.92749 -0.00000 0.00000 -0.00001 -0.00001 0.92748 D31 3.04365 -0.00000 0.00000 -0.00001 -0.00001 3.04364 D32 -1.12595 -0.00000 0.00000 -0.00001 -0.00001 -1.12596 D33 3.05583 -0.00000 0.00000 -0.00001 -0.00001 3.05582 D34 -1.11120 -0.00000 0.00000 -0.00001 -0.00001 -1.11120 D35 1.00239 -0.00000 0.00000 -0.00001 -0.00001 1.00238 D36 -1.13902 -0.00000 0.00000 -0.00001 -0.00001 -1.13903 D37 0.97714 0.00000 0.00000 -0.00001 -0.00001 0.97713 D38 3.09072 -0.00000 0.00000 -0.00001 -0.00001 3.09071 D39 -1.05426 0.00000 0.00000 -0.00000 -0.00000 -1.05427 D40 1.07404 -0.00000 0.00000 -0.00000 -0.00000 1.07404 D41 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D42 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D43 -1.03632 -0.00000 0.00000 -0.00000 -0.00000 -1.03632 D44 1.02806 0.00000 0.00000 -0.00000 -0.00000 1.02805 D45 1.01238 -0.00000 0.00000 -0.00000 -0.00000 1.01238 D46 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D47 -1.07812 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13966 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 -3.11740 0.00000 0.00000 -0.00000 -0.00000 -3.11740 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D92 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D96 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13302 -0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 -0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.274067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695387 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386991 9.360144 -0.036058 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204073 5.090521 6 7 0 2.122452 10.931591 5.940787 7 7 0 2.691267 12.623061 4.552818 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765529 4.212406 11.970405 10 6 0 3.042680 11.807289 5.578977 11 6 0 1.467971 12.209508 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379037 15 6 0 -1.366132 7.118938 3.456151 16 6 0 -1.476024 7.894195 5.808474 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864692 7.031796 7.769186 19 6 0 2.980430 4.692471 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360286 10.059253 22 6 0 0.815457 5.786649 10.908691 23 6 0 2.015182 5.282165 10.387289 24 6 0 2.268711 5.360218 9.011603 25 6 0 1.328076 5.933217 8.170885 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185373 9.289434 1.978297 28 6 0 1.299916 9.719917 0.665793 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438605 2.108456 32 1 0 4.000061 11.862238 6.079886 33 1 0 0.813343 12.606002 3.508323 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142469 36 1 0 -2.733963 7.069987 8.957303 37 1 0 -1.029293 6.766943 10.479604 38 1 0 0.623728 5.734116 11.974935 39 1 0 3.197111 4.969610 8.608866 40 1 0 1.518943 5.987348 7.104957 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251354 10.109631 6.148702 46 1 0 -0.485235 6.498886 3.638139 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365665 7.427282 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879136 5.595350 2.844233 0.000000 6 N 5.931137 5.179600 6.185637 3.081493 1.348542 7 N 7.626781 5.319691 5.638883 4.495577 2.190271 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683434 13.136010 9.004235 10.161612 10 C 7.211564 5.837958 6.160119 4.060432 2.081023 11 C 6.590685 4.012593 5.246203 3.808513 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236949 7.970268 9.162781 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721893 10.824804 6.068992 7.046746 22 C 6.069253 9.946381 11.620118 6.954990 7.955339 23 C 6.759237 10.210642 11.198854 6.757182 7.996300 24 C 6.292593 9.301330 9.893108 5.599195 7.131894 25 C 4.977815 7.982389 8.956509 4.461220 6.108791 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998875 6.913076 6.802003 4.783996 3.123128 33 H 6.772058 3.405010 5.057134 4.299322 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036870 6.843446 37 H 4.419114 8.734592 11.356710 6.573219 7.301694 38 H 6.765921 10.809664 12.669694 7.977306 8.806465 39 H 7.118197 9.739929 9.729738 5.786009 7.456252 40 H 4.921997 7.361013 7.945022 3.610148 5.606953 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146858 2.310684 6.149815 3.359343 2.072135 45 H 3.494252 3.840522 6.765637 2.719267 2.043479 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462211 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430678 0.000000 9 N 9.176243 11.265600 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952644 0.000000 11 C 2.201441 1.321496 5.663028 11.335704 2.085602 12 C 2.431676 3.599827 3.369523 10.035443 3.470145 13 C 3.293659 4.409067 2.965408 10.001792 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241609 7.365602 1.377539 6.858436 6.547511 19 C 8.243665 10.390656 6.482214 1.162477 9.104936 20 C 5.630076 7.867023 2.461139 5.389752 6.853877 21 C 6.547254 8.798893 3.730689 4.829850 7.727622 22 C 7.270401 9.521151 4.875023 3.508333 8.343530 23 C 7.190195 9.401431 5.085707 2.591207 8.170243 24 C 6.363293 8.532772 4.248313 3.508909 7.344840 25 C 5.530651 7.726752 2.867739 4.831016 6.645493 26 C 4.018183 4.363531 4.421576 11.335375 4.647609 27 C 4.390459 4.473136 5.177653 11.501115 4.770124 28 C 5.474512 5.047085 6.526913 12.814296 5.615490 29 C 6.166178 5.501408 7.202036 13.905310 6.288113 30 C 5.907769 5.408304 6.683562 13.778329 6.195141 31 C 4.902544 4.858828 5.358722 12.559630 5.424324 32 H 2.100207 2.150286 6.356831 9.657803 1.081900 33 H 3.230216 2.148920 6.155732 12.279034 3.145710 34 H 3.253572 5.037687 1.905907 8.155894 4.394442 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898994 8.925762 3.349424 7.712843 8.199069 37 H 6.919440 9.124882 4.072023 5.633690 8.124174 38 H 8.103756 10.335381 5.833618 3.490922 9.145657 39 H 6.619573 8.676561 4.888205 3.492335 7.480503 40 H 5.115179 7.205584 2.520761 5.645365 6.206618 41 H 4.182005 4.544827 4.920312 10.692505 4.576249 42 H 7.113442 6.226759 8.275373 14.906753 7.112740 43 H 6.704647 6.077839 7.445167 14.691802 6.963970 44 H 3.259578 3.955578 4.080088 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208954 3.749305 46 H 5.634811 6.959333 2.985570 9.629312 6.662746 47 H 6.634123 7.914803 3.468628 10.540040 7.738632 48 H 6.076929 6.932234 4.175814 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263889 3.667465 4.342960 19 C 10.374366 8.959082 8.918761 8.913598 9.256469 20 C 7.386071 5.359536 5.276005 4.929745 5.473946 21 C 8.379319 6.405349 6.522843 6.142215 6.763198 22 C 9.258772 7.483812 7.588427 7.339775 7.878749 23 C 9.256595 7.670926 7.620005 7.537296 7.927654 24 C 8.367676 6.824717 6.587844 6.593390 6.867913 25 C 7.390052 5.626426 5.332688 5.231830 5.558184 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396938 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668866 37 H 8.625107 6.561820 6.816845 6.309129 7.040331 38 H 10.098465 8.346828 8.551287 8.271045 8.857029 39 H 8.614792 7.279897 6.928058 7.069141 7.210636 40 H 6.836932 5.136332 4.614029 4.607220 4.787268 41 H 4.018379 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868263 7.229989 6.544776 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846478 8.739525 29 C 6.573671 8.983920 8.545633 12.897835 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852954 6.606900 11.479985 7.760442 32 H 6.768053 7.946496 7.060646 8.903932 7.156883 33 H 5.721278 7.616424 7.214050 11.287627 8.079030 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915271 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133235 5.001459 9.872545 6.121828 45 H 2.554159 3.920932 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689343 4.480396 4.393032 9.430203 5.579032 48 H 3.434341 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021976 7.912634 6.702629 27 C 8.693316 9.599911 9.351895 8.128946 7.045048 28 C 10.076076 10.982817 10.710404 9.465627 8.406325 29 C 10.839066 11.845456 11.699283 10.509161 9.368509 30 C 10.323062 11.429474 11.446216 10.350764 9.121001 31 C 8.969709 10.100028 10.178273 9.135242 7.873609 32 H 7.940013 8.388793 8.111155 7.339537 6.831183 33 H 9.098692 10.063251 10.119446 9.214422 8.156622 34 H 5.101078 5.995405 5.840148 4.722242 3.528091 35 H 6.800796 8.069981 8.397428 7.540835 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381815 6.399243 42 H 11.916355 12.911695 12.736605 11.525906 10.407253 43 H 11.054643 12.213257 12.312956 11.263355 10.000953 44 H 7.088657 8.245744 8.555103 7.776968 6.541120 45 H 5.419269 6.517957 6.812286 6.091293 4.901658 46 H 6.433250 7.420244 7.299557 6.144502 4.914659 47 H 6.774062 7.930411 8.086454 7.124105 5.812656 48 H 7.825997 8.928267 8.927695 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600431 6.418156 7.181292 7.195016 33 H 3.148031 3.671377 4.079978 4.070428 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335461 9.140018 10.509813 11.159186 10.518727 38 H 10.049606 10.624900 12.010019 12.843280 12.381190 39 H 8.134114 8.165317 9.447602 10.583599 10.567267 40 H 5.881377 6.107183 7.445998 8.457246 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025811 4.972414 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850861 8.751701 8.539451 5.213480 5.205135 37 H 9.141951 8.403211 9.278398 5.631137 6.814882 38 H 11.035680 9.149050 10.906066 7.020044 8.938926 39 H 9.429251 7.385715 9.487484 5.010191 8.078585 40 H 7.113784 6.459184 7.565727 2.740085 5.624276 41 H 3.368893 5.262545 4.235257 3.170662 4.520358 42 H 3.389605 7.961229 4.837403 6.929718 6.060476 43 H 2.135752 7.984427 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246084 7.405778 6.244999 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801717 10.082854 7.316251 5.416238 42 H 11.087530 12.242315 13.914823 11.558825 9.475832 43 H 9.723425 11.167119 13.133746 11.532073 9.223442 44 H 6.023903 7.103706 9.055093 8.290342 6.096542 45 H 4.826077 5.525891 7.338657 6.660640 4.587111 46 H 5.803141 6.868297 8.444931 6.372322 4.036983 47 H 5.371100 6.958225 8.858584 7.544088 5.157612 48 H 6.700430 8.105742 9.917377 8.081594 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602761570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2453 2209. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000093 0.000000636 0.000000161 2 9 0.000000291 0.000001065 0.000000647 3 9 -0.000000335 0.000000501 -0.000000043 4 8 -0.000000159 0.000000025 -0.000000104 5 7 0.000000718 0.000000136 0.000000281 6 7 0.000000818 -0.000000753 0.000000381 7 7 0.000000612 -0.000000444 0.000000468 8 7 -0.000000264 0.000000050 -0.000000049 9 7 -0.000000491 -0.000002012 -0.000001155 10 6 0.000000810 -0.000000733 0.000000404 11 6 0.000000869 0.000000040 0.000000432 12 6 0.000000368 0.000000086 0.000000421 13 6 0.000000115 0.000000286 0.000000154 14 6 -0.000000146 0.000000625 0.000000152 15 6 -0.000000527 0.000000745 -0.000000119 16 6 -0.000000021 0.000000410 0.000000014 17 6 0.000000024 0.000000175 0.000000007 18 6 -0.000000122 -0.000000224 -0.000000107 19 6 -0.000000137 -0.000001888 -0.000000713 20 6 -0.000000225 -0.000000522 -0.000000309 21 6 -0.000000086 -0.000000695 -0.000000470 22 6 -0.000000268 -0.000001031 -0.000000505 23 6 -0.000000483 -0.000001226 -0.000000845 24 6 -0.000000454 -0.000001122 -0.000000963 25 6 -0.000000422 -0.000000750 -0.000000532 26 6 0.000000030 0.000000581 0.000000219 27 6 -0.000000149 0.000000444 0.000000041 28 6 -0.000000135 0.000000599 0.000000177 29 6 -0.000000046 0.000000996 0.000000348 30 6 0.000000137 0.000001136 0.000000494 31 6 0.000000202 0.000000899 0.000000499 32 1 0.000000914 -0.000001031 0.000000277 33 1 0.000000869 0.000000188 0.000000775 34 1 -0.000000198 -0.000000077 -0.000000161 35 1 -0.000000021 0.000000867 0.000000330 36 1 -0.000000006 0.000000122 0.000000053 37 1 0.000000064 -0.000000544 -0.000000182 38 1 -0.000000032 -0.000001249 -0.000000502 39 1 -0.000000566 -0.000001334 -0.000000903 40 1 -0.000000489 -0.000000626 -0.000000565 41 1 -0.000000261 0.000000163 -0.000000143 42 1 -0.000000045 0.000001140 0.000000402 43 1 0.000000239 0.000001400 0.000000723 44 1 0.000000585 0.000000422 0.000000557 45 1 0.000000460 0.000000030 0.000000386 46 1 -0.000000694 0.000000538 -0.000000296 47 1 -0.000000682 0.000000977 -0.000000115 48 1 -0.000000568 0.000000976 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 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 0.000000328 RMS 0.000000062 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= 4.09D-12 DEPred=-1.27D-11 R=-3.21D-01 Trust test=-3.21D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.45012294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00001 -0.00001 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04391 D14 -1.56082 0.00000 0.00000 0.00002 0.00002 -1.56080 D15 2.57679 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53666 0.00000 0.00000 0.00002 0.00002 0.53669 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00003 0.00003 -0.60479 D19 -2.64494 0.00000 0.00000 0.00003 0.00003 -2.64492 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 -0.00000 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D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.063925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976613 6.695388 2 9 0 -1.994764 10.815122 2.800207 3 9 0 2.387010 9.360167 -0.036050 4 8 0 1.081042 8.426395 4.479611 5 7 0 1.111811 11.204084 5.090519 6 7 0 2.122455 10.931600 5.940763 7 7 0 2.691218 12.623110 4.552822 8 7 0 -0.489712 7.380862 6.490451 9 7 0 3.765510 4.212368 11.970405 10 6 0 3.042662 11.807323 5.578958 11 6 0 1.467926 12.209542 4.271991 12 6 0 -0.110357 10.433924 5.116190 13 6 0 -0.055253 9.193680 4.184244 14 6 0 -1.352890 8.342832 4.379032 15 6 0 -1.366111 7.118925 3.456150 16 6 0 -1.476017 7.894188 5.808471 17 6 0 -2.183958 7.277361 8.050515 18 6 0 -0.864686 7.031797 7.769186 19 6 0 2.980415 4.692441 11.260117 20 6 0 0.122881 6.437195 8.679385 21 6 0 -0.115363 6.360346 10.059261 22 6 0 0.815483 5.786701 10.908700 23 6 0 2.015173 5.282144 10.387289 24 6 0 2.268674 5.360134 9.011594 25 6 0 1.328045 5.933143 8.170876 26 6 0 0.068983 9.646647 2.734865 27 6 0 1.185386 9.289443 1.978301 28 6 0 1.299930 9.719930 0.665799 29 6 0 0.336122 10.505736 0.054418 30 6 0 -0.782371 10.869070 0.796879 31 6 0 -0.895015 10.438599 2.108456 32 1 0 4.000049 11.862279 6.079854 33 1 0 0.813280 12.606040 3.508355 34 1 0 0.898014 7.979854 5.329453 35 1 0 -2.211509 8.977286 4.142460 36 1 0 -2.733952 7.070009 8.957310 37 1 0 -1.029235 6.767062 10.479618 38 1 0 0.623777 5.734218 11.974951 39 1 0 3.197048 4.969471 8.608851 40 1 0 1.518888 5.987226 7.104942 41 1 0 1.958315 8.675437 2.423419 42 1 0 0.459691 10.823453 -0.974737 43 1 0 -1.569164 11.481948 0.371106 44 1 0 -0.941540 11.084410 4.839195 45 1 0 -0.251350 10.109621 6.148704 46 1 0 -0.485214 6.498877 3.638144 47 1 0 -2.260565 6.517127 3.635739 48 1 0 -1.365639 7.427267 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916291 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441353 3.879127 5.595343 2.844241 0.000000 6 N 5.931132 5.179590 6.185603 3.081486 1.348542 7 N 7.626760 5.319672 5.638890 4.495603 2.190270 8 N 2.553703 5.260915 7.401918 2.757515 4.375124 9 N 9.342811 12.683440 13.136021 9.004242 10.161646 10 C 7.211555 5.837943 6.160094 4.060442 2.081023 11 C 6.590658 4.012577 5.246224 3.808540 1.344526 12 C 4.083903 3.009997 5.825407 2.419677 1.444818 13 C 4.031216 2.882072 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712557 3.806223 5.595046 2.957281 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333821 9.519682 4.973114 5.919698 18 C 2.540641 6.346761 8.770207 4.068423 5.337581 19 C 8.183174 11.567615 12.236959 7.970276 9.162812 20 C 3.979680 7.629901 9.467251 4.744796 6.048237 21 C 4.695257 8.721872 10.824791 6.068974 7.046712 22 C 6.069254 9.946364 11.620108 6.954976 7.955318 23 C 6.759235 10.210644 11.198863 6.757187 7.996325 24 C 6.292590 9.301350 9.893135 5.599223 7.131964 25 C 4.977812 7.982409 8.956535 4.461250 6.108860 26 C 5.260861 2.372478 3.623988 2.357418 3.010349 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588168 4.075556 1.343042 4.033151 4.670787 29 C 7.835363 3.614983 2.350884 4.945796 5.143121 30 C 6.922450 2.342249 3.607704 4.795986 4.704838 31 C 5.602143 1.352678 4.066154 3.684582 3.675054 32 H 7.998872 6.913060 6.801965 4.784002 3.123128 33 H 6.772019 3.404992 5.057185 4.299356 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240133 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447727 7.244459 10.599509 6.036866 6.843430 37 H 4.419116 8.734551 11.356680 6.573183 7.301618 38 H 6.765923 10.809638 12.669674 7.977282 8.806419 39 H 7.118194 9.739963 9.729783 5.786055 7.456358 40 H 4.921991 7.361051 7.945069 3.610210 5.607068 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869062 4.502735 2.595553 5.990148 6.112075 43 H 7.364158 2.554667 4.507664 5.765398 5.434859 44 H 4.146823 2.310686 6.149819 3.359343 2.072133 45 H 3.494233 3.840528 6.765634 2.719263 2.043481 46 H 4.204427 4.648747 5.471412 2.622318 5.176761 47 H 3.462232 4.386516 6.569996 3.940021 5.954567 48 H 4.608840 3.468045 4.877594 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442220 6.430700 0.000000 9 N 9.176289 11.265666 7.627330 0.000000 10 C 1.320823 1.357194 5.736030 9.952711 0.000000 11 C 2.201442 1.321495 5.663044 11.335751 2.085602 12 C 2.431677 3.599826 3.369524 10.035455 3.470145 13 C 3.293651 4.409076 2.965410 10.001799 4.286424 14 C 4.606381 5.891163 2.475591 10.044286 5.723932 15 C 5.734099 6.925364 3.169175 10.357323 6.776774 16 C 4.710879 6.426913 1.304377 8.888129 5.981953 17 C 6.029072 8.036059 2.305424 7.756022 7.344842 18 C 5.241622 7.365612 1.377539 6.858435 6.547527 19 C 8.243709 10.390715 6.482214 1.162477 9.104998 20 C 5.630100 7.867047 2.461139 5.389751 6.853907 21 C 6.547230 8.798863 3.730683 4.829850 7.727600 22 C 7.270389 9.521138 4.875019 3.508333 8.343523 23 C 7.190233 9.401480 5.085707 2.591207 8.170296 24 C 6.363381 8.532878 4.248317 3.508909 7.344950 25 C 5.530738 7.726851 2.867744 4.831016 6.645595 26 C 4.018163 4.363533 4.421578 11.335382 4.647596 27 C 4.390431 4.473145 5.177657 11.501124 4.770107 28 C 5.474481 5.047087 6.526916 12.814306 5.615465 29 C 6.166150 5.501398 7.202039 13.905320 6.288086 30 C 5.907746 5.408288 6.683563 13.778337 6.195116 31 C 4.902526 4.858815 5.358723 12.559637 5.424306 32 H 2.100207 2.150286 6.356858 9.657885 1.081900 33 H 3.230217 2.148920 6.155743 12.279075 3.145710 34 H 3.253577 5.037715 1.905910 8.155901 4.394461 35 H 5.082960 6.123493 3.320575 10.941020 6.138318 36 H 6.898995 8.925745 3.349423 7.712838 8.199065 37 H 6.919373 9.124800 4.072012 5.633692 8.124102 38 H 8.103717 10.335335 5.833612 3.490922 9.145618 39 H 6.619700 8.676718 4.888212 3.492334 7.480662 40 H 5.115314 7.205736 2.520772 5.645366 6.206774 41 H 4.181977 4.544847 4.920317 10.692515 4.576237 42 H 7.113412 6.226747 8.275375 14.906763 7.112710 43 H 6.704626 6.077816 7.445167 14.691810 6.963944 44 H 3.259581 3.955571 4.080082 10.965192 4.116275 45 H 2.520683 4.186070 2.760387 9.208961 3.749309 46 H 5.634805 6.959353 2.985561 9.629296 6.662752 47 H 6.634122 7.914811 3.468622 10.540026 7.738636 48 H 6.076918 6.932241 4.175808 11.318459 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965559 2.519000 1.503242 2.479219 17 C 7.206935 4.782674 4.811623 3.912249 4.669279 18 C 6.669370 4.379710 4.263886 3.667465 4.342960 19 C 10.374408 8.959092 8.918767 8.913597 9.256458 20 C 7.386085 5.359533 5.276005 4.929745 5.473942 21 C 8.379284 6.405311 6.522823 6.142209 6.763202 22 C 9.258751 7.483784 7.588412 7.339769 7.878749 23 C 9.256630 7.670932 7.620009 7.537295 7.927644 24 C 8.367761 6.824756 6.587869 6.593394 6.867894 25 C 7.390132 5.626467 5.332715 5.231835 5.558166 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723951 3.582615 2.532694 3.619727 3.661328 28 C 4.385317 4.722783 3.806957 4.766756 4.653930 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420316 4.634228 31 C 3.660685 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628217 7.627510 33 H 1.081162 2.855929 3.585440 4.860587 5.904312 34 H 4.396963 2.661720 1.921873 2.470146 3.062144 35 H 4.899234 2.735833 2.167490 1.093492 2.153886 36 H 8.125441 5.740503 5.870908 4.948539 5.668875 37 H 8.625023 6.561750 6.816806 6.309116 7.040341 38 H 10.098416 8.346783 8.551261 8.271037 8.857034 39 H 8.614920 7.279962 6.928098 7.069149 7.210610 40 H 6.837062 5.136408 4.614080 4.607230 4.787238 41 H 4.018407 3.823964 2.724617 3.859939 3.813276 42 H 5.519595 6.129934 5.434742 6.172664 6.057214 43 H 4.997020 5.073687 4.697672 5.095517 5.347401 44 H 2.719038 1.091203 2.188454 2.810197 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068625 4.220158 2.782994 2.168398 1.092502 47 H 6.834475 4.707061 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719456 3.025733 2.501355 3.715886 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798545 24 C 5.541132 4.942202 3.762444 2.451172 2.423809 25 C 4.158055 3.762389 2.485250 3.716595 1.401809 26 C 3.860724 6.240625 5.749223 10.281076 6.755798 27 C 4.868265 7.229989 6.544777 10.512215 7.359942 28 C 6.122606 8.522773 7.897451 11.846487 8.739528 29 C 6.573671 8.983918 8.545632 12.897844 9.538791 30 C 5.869167 8.214625 7.958926 12.719617 9.088173 31 C 4.527881 6.852946 6.606897 11.479991 7.760442 32 H 6.768064 7.946504 7.060669 8.904008 7.156922 33 H 5.721273 7.616395 7.214044 11.287663 8.079037 34 H 2.423391 4.170879 3.155665 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825934 2.737577 2.728296 4.581542 2.162642 38 H 6.862950 5.066148 4.646256 2.673955 3.406733 39 H 6.183335 5.881608 4.632052 2.674488 3.407300 40 H 3.779788 4.033562 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264832 9.746599 6.893160 42 H 7.638028 10.050812 9.622204 13.915280 10.609183 43 H 6.515032 8.776665 8.662085 13.614942 9.866106 44 H 3.376785 5.133206 5.001442 9.872550 6.121818 45 H 2.554156 3.920913 3.532017 8.118910 4.475612 46 H 2.763857 4.791742 4.182525 8.565528 5.078158 47 H 2.689345 4.480410 4.393034 9.430190 5.579029 48 H 3.434342 5.703706 5.399233 10.233808 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029978 9.070173 9.021981 7.912658 6.702654 27 C 8.693300 9.599899 9.351902 8.128972 7.045075 28 C 10.076061 10.982806 10.710411 9.465653 8.406351 29 C 10.839049 11.845443 11.699288 10.509185 9.368533 30 C 10.323043 11.429459 11.446221 10.350787 9.121023 31 C 8.969689 10.100013 10.178277 9.135264 7.873632 32 H 7.939998 8.388794 8.111221 7.339662 6.831298 33 H 9.098651 10.063225 10.119473 9.214497 8.156693 34 H 5.101061 5.995393 5.840153 4.722266 3.528121 35 H 6.800790 8.069976 8.397429 7.540842 6.166310 36 H 2.928298 4.248917 5.272143 5.287049 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244142 9.036087 8.656842 7.381843 6.399272 42 H 11.916339 12.911682 12.736611 11.525931 10.407277 43 H 11.054623 12.213242 12.312959 11.263376 10.000973 44 H 7.088614 8.245711 8.555103 7.777000 6.541152 45 H 5.419226 6.517924 6.812288 6.091329 4.901697 46 H 6.433252 7.420243 7.299544 6.144477 4.914634 47 H 6.774077 7.930420 8.086443 7.124076 5.812627 48 H 7.825998 8.928265 8.927685 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617050 5.600405 6.418122 7.181256 7.194986 33 H 3.148058 3.671422 4.080022 4.070458 3.593781 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762247 4.039792 4.996889 5.053580 4.100512 36 H 7.294815 8.306242 9.593928 10.024523 9.210547 37 H 8.335423 9.139985 10.509780 11.159151 10.518690 38 H 10.049581 10.624878 12.009996 12.843256 12.381165 39 H 8.134155 8.165362 9.447645 10.583641 10.567306 40 H 5.881425 6.107233 7.446045 8.457290 8.301798 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321371 3.651471 4.732522 5.438070 5.221080 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662848 3.187461 3.923795 4.232187 3.844647 31 32 33 34 35 31 C 0.000000 32 H 6.462238 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025828 4.972442 0.000000 35 H 2.829446 7.117593 4.766476 3.474616 0.000000 36 H 7.850853 8.751707 8.539414 5.213477 5.205135 37 H 9.141912 8.403145 9.278309 5.631105 6.814868 38 H 11.035654 9.149017 10.906012 7.020024 8.938918 39 H 9.429289 7.385895 9.487602 5.010231 8.078596 40 H 7.113826 6.459350 7.565845 2.740148 5.624288 41 H 3.368892 5.262524 4.235308 3.170664 4.520359 42 H 3.389605 7.961190 4.837432 6.929718 6.060474 43 H 2.135752 7.984396 4.096578 6.552621 4.572642 44 H 2.806453 5.153991 2.676917 3.641783 2.556997 45 H 4.104405 4.599016 3.786422 2.555019 3.024801 46 H 4.246092 7.405782 6.245028 2.639534 3.062179 47 H 4.424394 8.587178 6.821994 3.871028 2.512281 48 H 3.062551 7.870442 5.725258 3.737042 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305485 0.000000 38 H 4.707955 2.456672 0.000000 39 H 6.301622 4.959089 4.305484 0.000000 40 H 4.763437 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801687 10.082834 7.316298 5.416293 42 H 11.087527 12.242281 13.914800 11.558866 9.475874 43 H 9.723417 11.167080 13.133720 11.532110 9.223479 44 H 6.023871 7.103629 9.055042 8.290398 6.096606 45 H 4.826056 5.525814 7.338607 6.660699 4.587186 46 H 5.803150 6.868307 8.444935 6.372289 4.036942 47 H 5.371117 6.958255 8.858602 7.544045 5.157560 48 H 6.700439 8.105747 9.917379 8.081572 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490531 6.393237 6.056359 4.762129 4.403985 47 H 4.891520 6.870278 5.982083 4.903897 4.822650 48 H 3.550612 5.129087 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597544142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000028 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1108 585. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000553 0.000000301 2 9 0.000000358 0.000001053 0.000000633 3 9 -0.000000298 0.000000469 -0.000000049 4 8 -0.000000063 -0.000000048 -0.000000057 5 7 0.000000581 -0.000000440 0.000000575 6 7 0.000000397 -0.000000274 0.000000144 7 7 0.000001329 -0.000000398 0.000000574 8 7 -0.000000035 -0.000000055 -0.000000164 9 7 -0.000000425 -0.000002056 -0.000001092 10 6 0.000000849 -0.000000650 0.000000239 11 6 0.000000667 -0.000000194 0.000000706 12 6 0.000000554 0.000000303 0.000000337 13 6 -0.000000045 0.000000375 0.000000174 14 6 -0.000000144 0.000000579 0.000000083 15 6 -0.000000575 0.000000854 -0.000000062 16 6 -0.000000327 0.000000382 0.000000128 17 6 -0.000000134 0.000000131 0.000000014 18 6 -0.000000171 0.000000007 -0.000000235 19 6 -0.000000544 -0.000001593 -0.000001092 20 6 -0.000000188 -0.000000544 -0.000000443 21 6 -0.000000093 -0.000000753 -0.000000254 22 6 -0.000000135 -0.000001158 -0.000000543 23 6 -0.000000231 -0.000001376 -0.000000731 24 6 -0.000000415 -0.000001129 -0.000000622 25 6 -0.000000403 -0.000000702 -0.000000591 26 6 -0.000000001 0.000000539 0.000000236 27 6 -0.000000130 0.000000389 0.000000080 28 6 -0.000000207 0.000000685 0.000000042 29 6 0.000000002 0.000000960 0.000000381 30 6 0.000000130 0.000001112 0.000000600 31 6 0.000000076 0.000000947 0.000000417 32 1 0.000000881 -0.000001026 0.000000242 33 1 0.000000785 0.000000300 0.000000609 34 1 -0.000000096 -0.000000160 -0.000000150 35 1 -0.000000003 0.000000888 0.000000323 36 1 -0.000000064 0.000000140 -0.000000003 37 1 0.000000035 -0.000000615 -0.000000183 38 1 -0.000000091 -0.000001272 -0.000000556 39 1 -0.000000585 -0.000001247 -0.000000932 40 1 -0.000000439 -0.000000572 -0.000000574 41 1 -0.000000253 0.000000129 -0.000000107 42 1 -0.000000050 0.000001140 0.000000409 43 1 0.000000258 0.000001397 0.000000717 44 1 0.000000570 0.000000436 0.000000642 45 1 0.000000464 0.000000004 0.000000285 46 1 -0.000000653 0.000000531 -0.000000278 47 1 -0.000000661 0.000000980 -0.000000117 48 1 -0.000000564 0.000000978 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 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 0.000000308 RMS 0.000000066 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.14D-11 DEPred=-3.06D-11 R=-6.98D-01 Trust test=-6.98D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.63294187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045114D-03 Quartic linear search produced a step of -0.70639. Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 -0.00000 0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 -0.00000 0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 -0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85601 0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11185 0.00000 -0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 -0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 -0.00000 0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -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 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.060179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976611 6.695389 2 9 0 -1.994766 10.815128 2.800207 3 9 0 2.386997 9.360153 -0.036056 4 8 0 1.081037 8.426396 4.479609 5 7 0 1.111819 11.204077 5.090521 6 7 0 2.122448 10.931596 5.940785 7 7 0 2.691253 12.623074 4.552821 8 7 0 -0.489715 7.380868 6.490453 9 7 0 3.765522 4.212389 11.970404 10 6 0 3.042671 11.807300 5.578977 11 6 0 1.467959 12.209515 4.271981 12 6 0 -0.110356 10.433928 5.116187 13 6 0 -0.055257 9.193683 4.184243 14 6 0 -1.352896 8.342839 4.379035 15 6 0 -1.366125 7.118933 3.456151 16 6 0 -1.476021 7.894193 5.808473 17 6 0 -2.183961 7.277359 8.050515 18 6 0 -0.864688 7.031799 7.769187 19 6 0 2.980425 4.692458 11.260116 20 6 0 0.122881 6.437199 8.679385 21 6 0 -0.115384 6.360303 10.059255 22 6 0 0.815465 5.786663 10.908694 23 6 0 2.015180 5.282156 10.387289 24 6 0 2.268700 5.360192 9.011600 25 6 0 1.328068 5.933196 8.170883 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185377 9.289438 1.978297 28 6 0 1.299921 9.719922 0.665794 29 6 0 0.336114 10.505731 0.054414 30 6 0 -0.782376 10.869070 0.796877 31 6 0 -0.895020 10.438601 2.108454 32 1 0 4.000052 11.862253 6.079886 33 1 0 0.813328 12.606008 3.508328 34 1 0 0.898010 7.979857 5.329452 35 1 0 -2.211513 8.977296 4.142466 36 1 0 -2.733956 7.070006 8.957310 37 1 0 -1.029275 6.766977 10.479609 38 1 0 0.623743 5.734143 11.974940 39 1 0 3.197092 4.969567 8.608861 40 1 0 1.518927 5.987313 7.104953 41 1 0 1.958305 8.675429 2.423414 42 1 0 0.459683 10.823446 -0.974742 43 1 0 -1.569167 11.481950 0.371104 44 1 0 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6.333826 9.519681 4.973115 5.919700 18 C 2.540641 6.346764 8.770206 4.068423 5.337577 19 C 8.183175 11.567613 12.236954 7.970272 9.162792 20 C 3.979680 7.629903 9.467248 4.744795 6.048228 21 C 4.695256 8.721888 10.824802 6.068988 7.046736 22 C 6.069253 9.946377 11.620116 6.954988 7.955334 23 C 6.759236 10.210644 11.198858 6.757185 7.996308 24 C 6.292592 9.301337 9.893117 5.599205 7.131915 25 C 4.977815 7.982396 8.956518 4.461230 6.108811 26 C 5.260864 2.372478 3.623988 2.357418 3.010354 27 C 6.418398 3.621682 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835365 3.614983 2.350884 4.945795 5.143129 30 C 6.922454 2.342249 3.607704 4.795986 4.704847 31 C 5.602148 1.352677 4.066154 3.684582 3.675062 32 H 7.998865 6.913075 6.801999 4.783999 3.123128 33 H 6.772042 3.405008 5.057140 4.299327 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240123 35 H 2.843546 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244464 10.599508 6.036867 6.843433 37 H 4.419114 8.734581 11.356702 6.573210 7.301671 38 H 6.765922 10.809658 12.669690 7.977300 8.806453 39 H 7.118196 9.739940 9.729753 5.786024 7.456285 40 H 4.921995 7.361024 7.945036 3.610166 5.606986 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364163 2.554668 4.507664 5.765397 5.434869 44 H 4.146843 2.310685 6.149815 3.359343 2.072134 45 H 3.494238 3.840523 6.765637 2.719266 2.043480 46 H 4.204423 4.648743 5.471404 2.622320 5.176757 47 H 3.462222 4.386515 6.569994 3.940022 5.954566 48 H 4.608834 3.468039 4.877594 3.358111 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430683 0.000000 9 N 9.176259 11.265620 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952664 0.000000 11 C 2.201441 1.321495 5.663032 11.335720 2.085602 12 C 2.431676 3.599826 3.369524 10.035450 3.470145 13 C 3.293658 4.409069 2.965409 10.001797 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925357 3.169179 10.357331 6.776774 16 C 4.710871 6.426908 1.304377 8.888129 5.981944 17 C 6.029061 8.036059 2.305424 7.756024 7.344832 18 C 5.241608 7.365601 1.377539 6.858436 6.547510 19 C 8.243679 10.390673 6.482215 1.162477 9.104955 20 C 5.630080 7.867027 2.461139 5.389752 6.853882 21 C 6.547244 8.798882 3.730688 4.829850 7.727612 22 C 7.270396 9.521146 4.875022 3.508333 8.343525 23 C 7.190206 9.401444 5.085707 2.591207 8.170257 24 C 6.363319 8.532802 4.248314 3.508910 7.344871 25 C 5.530675 7.726778 2.867740 4.831017 6.645520 26 C 4.018181 4.363533 4.421577 11.335379 4.647608 27 C 4.390455 4.473138 5.177655 11.501120 4.770122 28 C 5.474508 5.047086 6.526915 12.814301 5.615487 29 C 6.166175 5.501408 7.202038 13.905315 6.288110 30 C 5.907766 5.408303 6.683563 13.778334 6.195138 31 C 4.902542 4.858827 5.358723 12.559635 5.424323 32 H 2.100207 2.150286 6.356837 9.657827 1.081900 33 H 3.230217 2.148920 6.155735 12.279048 3.145710 34 H 3.253573 5.037692 1.905909 8.155898 4.394446 35 H 5.082958 6.123496 3.320575 10.941019 6.138318 36 H 6.898982 8.925747 3.349423 7.712842 8.199055 37 H 6.919417 9.124856 4.072021 5.633691 8.124149 38 H 8.103743 10.335366 5.833617 3.490922 9.145643 39 H 6.619612 8.676606 4.888207 3.492335 7.480550 40 H 5.115218 7.205625 2.520763 5.645366 6.206661 41 H 4.182001 4.544831 4.920314 10.692510 4.576248 42 H 7.113438 6.226758 8.275375 14.906758 7.112737 43 H 6.704645 6.077837 7.445168 14.691807 6.963968 44 H 3.259578 3.955576 4.080088 10.965192 4.116275 45 H 2.520676 4.186071 2.760387 9.208961 3.749306 46 H 5.634811 6.959338 2.985567 9.629307 6.662748 47 H 6.634123 7.914805 3.468624 10.540033 7.738633 48 H 6.076928 6.932238 4.175812 11.318467 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532917 0.000000 16 C 5.445166 2.965562 2.519001 1.503242 2.479219 17 C 7.206942 4.782683 4.811626 3.912249 4.669276 18 C 6.669366 4.379715 4.263888 3.667465 4.342961 19 C 10.374379 8.959089 8.918765 8.913598 9.256465 20 C 7.386074 5.359536 5.276005 4.929745 5.473945 21 C 8.379308 6.405339 6.522839 6.142214 6.763199 22 C 9.258766 7.483806 7.588424 7.339773 7.878748 23 C 9.256606 7.670930 7.620008 7.537296 7.927650 24 C 8.367700 6.824731 6.587853 6.593391 6.867906 25 C 7.390074 5.626439 5.332697 5.231831 5.558178 26 C 3.299723 2.514494 1.523586 2.534747 2.994848 27 C 3.723935 3.582616 2.532694 3.619727 3.661326 28 C 4.385304 4.722784 3.806957 4.766755 4.653927 29 C 4.687411 5.081932 4.350877 5.121835 5.093116 30 C 4.351683 4.392881 3.848360 4.420316 4.634224 31 C 3.660690 3.108405 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211551 6.628214 7.627511 33 H 1.081162 2.855930 3.585425 4.860584 5.904298 34 H 4.396942 2.661719 1.921873 2.470147 3.062149 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948538 5.668871 37 H 8.625082 6.561801 6.816835 6.309126 7.040334 38 H 10.098451 8.346818 8.551281 8.271044 8.857030 39 H 8.614829 7.279919 6.928071 7.069143 7.210627 40 H 6.836968 5.136355 4.614044 4.607223 4.787258 41 H 4.018383 3.823965 2.724617 3.859938 3.813274 42 H 5.519593 6.129933 5.434742 6.172664 6.057211 43 H 4.997031 5.073687 4.697672 5.095518 5.347398 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732517 4.175739 46 H 6.068609 4.220158 2.782993 2.168397 1.092503 47 H 6.834469 4.707062 3.511153 2.170152 1.092914 48 H 5.862963 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942206 3.762444 2.451172 2.423810 25 C 4.158053 3.762394 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281073 6.755798 27 C 4.868264 7.229989 6.544776 10.512211 7.359941 28 C 6.122605 8.522773 7.897451 11.846483 8.739527 29 C 6.573672 8.983919 8.545633 12.897840 9.538791 30 C 5.869169 8.214628 7.958928 12.719614 9.088174 31 C 4.527882 6.852950 6.606899 11.479989 7.760443 32 H 6.768053 7.946487 7.060646 8.903953 7.156889 33 H 5.721275 7.616411 7.214046 11.287639 8.079032 34 H 2.423391 4.170879 3.155665 7.093393 3.768642 35 H 2.118877 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825941 2.737569 2.728297 4.581541 2.162643 38 H 6.862953 5.066144 4.646256 2.673955 3.406734 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779784 4.033570 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515034 8.776669 8.662088 13.614939 9.866107 44 H 3.376796 5.133223 5.001454 9.872551 6.121827 45 H 2.554155 3.920920 3.532022 8.118910 4.475617 46 H 2.763858 4.791741 4.182528 8.565538 5.078164 47 H 2.689344 4.480403 4.393032 9.430197 5.579030 48 H 3.434342 5.703702 5.399234 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029992 9.070184 9.021979 7.912642 6.702637 27 C 8.693313 9.599909 9.351899 8.128955 7.045057 28 C 10.076073 10.982815 10.710407 9.465636 8.406334 29 C 10.839062 11.845453 11.699286 10.509169 9.368517 30 C 10.323058 11.429471 11.446219 10.350772 9.121008 31 C 8.969704 10.100025 10.178275 9.135250 7.873616 32 H 7.940003 8.388789 8.111172 7.339572 6.831214 33 H 9.098681 10.063245 10.119454 9.214443 8.156641 34 H 5.101074 5.995403 5.840151 4.722250 3.528101 35 H 6.800795 8.069980 8.397429 7.540837 6.166305 36 H 2.928290 4.248913 5.272147 5.287058 4.290786 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244154 9.036096 8.656837 7.381825 6.399253 42 H 11.916352 12.911693 12.736609 11.525915 10.407261 43 H 11.054639 12.213254 12.312958 11.263362 10.000959 44 H 7.088647 8.245738 8.555107 7.776980 6.541131 45 H 5.419259 6.517950 6.812290 6.091307 4.901671 46 H 6.433251 7.420244 7.299553 6.144494 4.914651 47 H 6.774065 7.930412 8.086448 7.124094 5.812646 48 H 7.825997 8.928266 8.927692 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600428 6.418152 7.181288 7.195013 33 H 3.148036 3.671384 4.079984 4.070433 3.593772 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294817 8.306242 9.593928 10.024524 9.210549 37 H 8.335451 9.140010 10.509805 11.159178 10.518718 38 H 10.049601 10.624896 12.010014 12.843275 12.381185 39 H 8.134127 8.165332 9.447616 10.583613 10.567279 40 H 5.881391 6.107199 7.446012 8.457259 8.301769 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321366 3.651465 4.732514 5.438062 5.221074 47 H 4.004030 4.723071 5.635211 5.956310 5.402183 48 H 2.662847 3.187461 3.923794 4.232185 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025815 4.972418 0.000000 35 H 2.829447 7.117592 4.766482 3.474616 0.000000 36 H 7.850856 8.751689 8.539435 5.213478 5.205134 37 H 9.141941 8.403186 9.278374 5.631129 6.814879 38 H 11.035674 9.149036 10.906052 7.020040 8.938924 39 H 9.429263 7.385768 9.487518 5.010204 8.078588 40 H 7.113797 6.459230 7.565759 2.740104 5.624279 41 H 3.368893 5.262543 4.235264 3.170663 4.520359 42 H 3.389605 7.961225 4.837408 6.929718 6.060476 43 H 2.135752 7.984424 4.096580 6.552621 4.572644 44 H 2.806450 5.153990 2.676930 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024793 46 H 4.246086 7.405781 6.245005 2.639539 3.062179 47 H 4.424393 8.587176 6.821987 3.871031 2.512282 48 H 3.062547 7.870452 5.725242 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707947 2.456670 0.000000 39 H 6.301634 4.959088 4.305484 0.000000 40 H 4.763451 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801710 10.082850 7.316266 5.416255 42 H 11.087528 12.242307 13.914818 11.558838 9.475845 43 H 9.723421 11.167109 13.133740 11.532085 9.223453 44 H 6.023889 7.103687 9.055082 8.290361 6.096562 45 H 4.826063 5.525870 7.338646 6.660661 4.587134 46 H 5.803148 6.868301 8.444932 6.372311 4.036971 47 H 5.371109 6.958233 8.858587 7.544072 5.157595 48 H 6.700435 8.105744 9.917378 8.081587 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490525 6.393229 6.056353 4.762132 4.403986 47 H 4.891518 6.870277 5.982082 4.903902 4.822647 48 H 3.550614 5.129084 4.542023 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601525746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= 0.000031 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000024 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3104 757. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000030 0.000000616 0.000000239 2 9 0.000000369 0.000001048 0.000000609 3 9 -0.000000314 0.000000483 -0.000000046 4 8 -0.000000112 0.000000014 -0.000000113 5 7 0.000000663 -0.000000486 0.000000712 6 7 0.000000429 -0.000000398 -0.000000076 7 7 0.000001335 -0.000000330 0.000000670 8 7 -0.000000126 -0.000000007 -0.000000074 9 7 -0.000000471 -0.000002044 -0.000001135 10 6 0.000000790 -0.000000639 0.000000257 11 6 0.000000626 -0.000000194 0.000000674 12 6 0.000000594 0.000000325 0.000000414 13 6 0.000000005 0.000000390 0.000000188 14 6 -0.000000175 0.000000588 0.000000130 15 6 -0.000000540 0.000000815 -0.000000090 16 6 -0.000000235 0.000000455 0.000000021 17 6 -0.000000007 0.000000108 -0.000000038 18 6 -0.000000160 -0.000000124 -0.000000058 19 6 -0.000000164 -0.000001841 -0.000000741 20 6 -0.000000207 -0.000000535 -0.000000385 21 6 -0.000000089 -0.000000652 -0.000000488 22 6 -0.000000357 -0.000001058 -0.000000456 23 6 -0.000000405 -0.000001272 -0.000000856 24 6 -0.000000413 -0.000001093 -0.000000981 25 6 -0.000000504 -0.000000742 -0.000000524 26 6 0.000000010 0.000000561 0.000000219 27 6 -0.000000124 0.000000420 0.000000058 28 6 -0.000000148 0.000000631 0.000000106 29 6 -0.000000040 0.000000983 0.000000358 30 6 0.000000123 0.000001116 0.000000572 31 6 0.000000078 0.000000945 0.000000472 32 1 0.000000880 -0.000001018 0.000000237 33 1 0.000000751 0.000000302 0.000000583 34 1 -0.000000150 -0.000000173 -0.000000105 35 1 -0.000000011 0.000000848 0.000000312 36 1 -0.000000022 0.000000119 0.000000004 37 1 0.000000063 -0.000000596 -0.000000176 38 1 -0.000000054 -0.000001293 -0.000000498 39 1 -0.000000550 -0.000001287 -0.000000892 40 1 -0.000000447 -0.000000575 -0.000000555 41 1 -0.000000246 0.000000142 -0.000000122 42 1 -0.000000046 0.000001135 0.000000396 43 1 0.000000251 0.000001393 0.000000719 44 1 0.000000555 0.000000389 0.000000584 45 1 0.000000460 0.000000058 0.000000312 46 1 -0.000000661 0.000000519 -0.000000279 47 1 -0.000000675 0.000000976 -0.000000119 48 1 -0.000000560 0.000000978 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000339 RMS 0.000000054 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 3.18D-12 DEPred=-3.06D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.68333350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11740 -0.00000 0.00000 -0.00000 -0.00000 -3.11740 D88 0.01497 -0.00000 0.00000 -0.00000 -0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D91 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D92 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.303558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976624 6.695396 2 9 0 -1.994763 10.815128 2.800206 3 9 0 2.386997 9.360143 -0.036056 4 8 0 1.081040 8.426401 4.479614 5 7 0 1.111820 11.204087 5.090514 6 7 0 2.122457 10.931607 5.940767 7 7 0 2.691243 12.623093 4.552806 8 7 0 -0.489713 7.380873 6.490458 9 7 0 3.765512 4.212363 11.970401 10 6 0 3.042673 11.807317 5.578955 11 6 0 1.467948 12.209531 4.271975 12 6 0 -0.110353 10.433935 5.116187 13 6 0 -0.055254 9.193687 4.184246 14 6 0 -1.352892 8.342843 4.379039 15 6 0 -1.366119 7.118934 3.456159 16 6 0 -1.476018 7.894201 5.808479 17 6 0 -2.183959 7.277367 8.050521 18 6 0 -0.864687 7.031803 7.769191 19 6 0 2.980417 4.692437 11.260115 20 6 0 0.122880 6.437198 8.679388 21 6 0 -0.115392 6.360284 10.059257 22 6 0 0.815454 5.786638 10.908694 23 6 0 2.015174 5.282143 10.387289 24 6 0 2.268702 5.360196 9.011603 25 6 0 1.328072 5.933206 8.170887 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185379 9.289435 1.978299 28 6 0 1.299921 9.719914 0.665793 29 6 0 0.336113 10.505720 0.054412 30 6 0 -0.782375 10.869062 0.796874 31 6 0 -0.895018 10.438599 2.108453 32 1 0 4.000058 11.862271 6.079856 33 1 0 0.813309 12.606025 3.508329 34 1 0 0.898012 7.979861 5.329456 35 1 0 -2.211510 8.977299 4.142468 36 1 0 -2.733955 7.070016 8.957314 37 1 0 -1.029288 6.766948 10.479610 38 1 0 0.623725 5.734104 11.974938 39 1 0 3.197098 4.969581 8.608864 40 1 0 1.518937 5.987336 7.104959 41 1 0 1.958307 8.675428 2.423417 42 1 0 0.459681 10.823431 -0.974746 43 1 0 -1.569168 11.481940 0.371100 44 1 0 -0.941533 11.084424 4.839190 45 1 0 -0.251347 10.109636 6.148702 46 1 0 -0.485222 6.498885 3.638152 47 1 0 -2.260573 6.517137 3.635753 48 1 0 -1.365651 7.427273 2.407817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710045 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441360 3.879131 5.595349 2.844237 0.000000 6 N 5.931133 5.179594 6.185621 3.081489 1.348542 7 N 7.626768 5.319680 5.638889 4.495591 2.190271 8 N 2.553703 5.260917 7.401916 2.757515 4.375125 9 N 9.342813 12.683445 13.136018 9.004244 10.161651 10 C 7.211557 5.837949 6.160107 4.060437 2.081023 11 C 6.590668 4.012584 5.246217 3.808528 1.344527 12 C 4.083911 3.009997 5.825409 2.419676 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712553 3.806221 5.595040 2.957282 5.049730 16 C 1.734629 4.224999 7.157546 2.930473 4.262361 17 C 1.713050 6.333826 9.519681 4.973116 5.919707 18 C 2.540641 6.346766 8.770206 4.068425 5.337588 19 C 8.183175 11.567620 12.236957 7.970277 9.162817 20 C 3.979680 7.629906 9.467249 4.744798 6.048244 21 C 4.695255 8.721897 10.824807 6.068995 7.046763 22 C 6.069253 9.946387 11.620122 6.954995 7.955363 23 C 6.759236 10.210649 11.198860 6.757189 7.996331 24 C 6.292593 9.301337 9.893114 5.599203 7.131926 25 C 4.977815 7.982394 8.956513 4.461227 6.108817 26 C 5.260863 2.372478 3.623988 2.357418 3.010352 27 C 6.418397 3.621682 2.346596 2.648073 3.654748 28 C 7.588168 4.075556 1.343042 4.033151 4.670792 29 C 7.835363 3.614983 2.350884 4.945796 5.143127 30 C 6.922452 2.342249 3.607705 4.795986 4.704844 31 C 5.602146 1.352677 4.066154 3.684582 3.675059 32 H 7.998872 6.913067 6.801984 4.783999 3.123128 33 H 6.772034 3.404999 5.057164 4.299340 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240130 35 H 2.843547 2.286102 6.225182 3.355301 4.111192 36 H 2.447725 7.244464 10.599507 6.036868 6.843440 37 H 4.419114 8.734595 11.356711 6.573220 7.301705 38 H 6.765921 10.809671 12.669698 7.977310 8.806488 39 H 7.118197 9.739936 9.729746 5.786019 7.456289 40 H 4.921997 7.361017 7.945027 3.610156 5.606980 41 H 6.555301 4.510771 2.588748 2.249346 3.771480 42 H 8.869062 4.502735 2.595553 5.990148 6.112083 43 H 7.364161 2.554668 4.507664 5.765398 5.434866 44 H 4.146836 2.310687 6.149820 3.359343 2.072134 45 H 3.494240 3.840526 6.765636 2.719264 2.043480 46 H 4.204424 4.648744 5.471402 2.622318 5.176758 47 H 3.462225 4.386516 6.569990 3.940021 5.954566 48 H 4.608836 3.468042 4.877588 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442218 6.430696 0.000000 9 N 9.176293 11.265663 7.627331 0.000000 10 C 1.320823 1.357194 5.736026 9.952709 0.000000 11 C 2.201441 1.321496 5.663042 11.335752 2.085602 12 C 2.431676 3.599826 3.369528 10.035464 3.470145 13 C 3.293655 4.409072 2.965411 10.001803 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925359 3.169175 10.357322 6.776773 16 C 4.710877 6.426912 1.304377 8.888130 5.981950 17 C 6.029075 8.036068 2.305424 7.756025 7.344846 18 C 5.241625 7.365616 1.377539 6.858437 6.547529 19 C 8.243712 10.390713 6.482215 1.162477 9.104997 20 C 5.630104 7.867050 2.461139 5.389752 6.853908 21 C 6.547283 8.798919 3.730689 4.829851 7.727654 22 C 7.270437 9.521188 4.875023 3.508334 8.343572 23 C 7.190237 9.401479 5.085708 2.591207 8.170296 24 C 6.363335 8.532824 4.248313 3.508910 7.344894 25 C 5.530686 7.726793 2.867738 4.831017 6.645536 26 C 4.018172 4.363532 4.421578 11.335385 4.647602 27 C 4.390444 4.473141 5.177656 11.501124 4.770115 28 C 5.474497 5.047088 6.526915 12.814306 5.615478 29 C 6.166165 5.501405 7.202038 13.905320 6.288100 30 C 5.907758 5.408297 6.683563 13.778340 6.195129 31 C 4.902535 4.858821 5.358724 12.559641 5.424314 32 H 2.100207 2.150286 6.356852 9.657880 1.081900 33 H 3.230216 2.148920 6.155743 12.279077 3.145710 34 H 3.253578 5.037705 1.905910 8.155903 4.394456 35 H 5.082959 6.123494 3.320575 10.941022 6.138317 36 H 6.898998 8.925757 3.349423 7.712843 8.199071 37 H 6.919463 9.124899 4.072024 5.633691 8.124198 38 H 8.103792 10.335416 5.833619 3.490923 9.145699 39 H 6.619619 8.676621 4.888205 3.492335 7.480564 40 H 5.115212 7.205627 2.520760 5.645366 6.206660 41 H 4.181990 4.544838 4.920315 10.692514 4.576242 42 H 7.113428 6.226756 8.275374 14.906763 7.112726 43 H 6.704637 6.077828 7.445168 14.691813 6.963958 44 H 3.259580 3.955575 4.080088 10.965203 4.116275 45 H 2.520679 4.186071 2.760392 9.208973 3.749307 46 H 5.634807 6.959342 2.985561 9.629294 6.662748 47 H 6.634123 7.914807 3.468620 10.540021 7.738634 48 H 6.076923 6.932237 4.175808 11.318458 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206947 4.782685 4.811626 3.912248 4.669274 18 C 6.669376 4.379720 4.263890 3.667465 4.342957 19 C 10.374409 8.959101 8.918771 8.913598 9.256457 20 C 7.386091 5.359543 5.276009 4.929745 5.473938 21 C 8.379337 6.405356 6.522847 6.142216 6.763192 22 C 9.258798 7.483824 7.588433 7.339775 7.878740 23 C 9.256632 7.670941 7.620013 7.537296 7.927642 24 C 8.367716 6.824733 6.587852 6.593389 6.867899 25 C 7.390084 5.626439 5.332695 5.231828 5.558172 26 C 3.299726 2.514494 1.523586 2.534746 2.994847 27 C 3.723943 3.582617 2.532694 3.619726 3.661324 28 C 4.385313 4.722785 3.806957 4.766754 4.653924 29 C 4.687415 5.081934 4.350877 5.121834 5.093113 30 C 4.351682 4.392882 3.848360 4.420315 4.634223 31 C 3.660687 3.108406 2.562016 3.123684 3.613644 32 H 3.130592 4.456936 5.211548 6.628215 7.627509 33 H 1.081163 2.855929 3.585431 4.860585 5.904303 34 H 4.396954 2.661721 1.921873 2.470145 3.062144 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125455 5.740514 5.870911 4.948538 5.668869 37 H 8.625116 6.561824 6.816847 6.309130 7.040327 38 H 10.098490 8.346840 8.551292 8.271046 8.857021 39 H 8.614839 7.279917 6.928067 7.069139 7.210620 40 H 6.836966 5.136345 4.614036 4.607218 4.787254 41 H 4.018395 3.823965 2.724617 3.859937 3.813272 42 H 5.519597 6.129935 5.434742 6.172662 6.057207 43 H 4.997028 5.073688 4.697672 5.095516 5.347396 44 H 2.719043 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176351 2.732520 4.175740 46 H 6.068614 4.220158 2.782992 2.168397 1.092503 47 H 6.834471 4.707062 3.511152 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735079 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719461 3.025728 2.501355 3.715886 1.402400 22 C 5.975354 4.403170 3.772239 2.451089 2.423364 23 C 6.322719 5.203280 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451173 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749226 10.281078 6.755800 27 C 4.868264 7.229989 6.544777 10.512215 7.359943 28 C 6.122604 8.522773 7.897451 11.846487 8.739528 29 C 6.573670 8.983918 8.545633 12.897844 9.538792 30 C 5.869167 8.214627 7.958928 12.719619 9.088176 31 C 4.527882 6.852950 6.606900 11.479995 7.760445 32 H 6.768060 7.946505 7.060667 8.904003 7.156920 33 H 5.721275 7.616411 7.214053 11.287666 8.079045 34 H 2.423390 4.170880 3.155666 7.093397 3.768645 35 H 2.118878 4.261855 4.330359 9.796788 5.699573 36 H 3.489534 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581541 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881616 4.632053 2.674489 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264831 9.746597 6.893159 42 H 7.638027 10.050813 9.622205 13.915280 10.609183 43 H 6.515032 8.776669 8.662088 13.614945 9.866109 44 H 3.376792 5.133221 5.001455 9.872561 6.121830 45 H 2.554158 3.920925 3.532029 8.118922 4.475625 46 H 2.763857 4.791737 4.182522 8.565526 5.078155 47 H 2.689343 4.480401 4.393027 9.430185 5.579022 48 H 3.434342 5.703701 5.399231 10.233807 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070192 9.021983 7.912641 6.702634 27 C 8.693319 9.599916 9.351902 8.128952 7.045054 28 C 10.076079 10.982822 10.710410 9.465633 8.406330 29 C 10.839069 11.845461 11.699289 10.509167 9.368513 30 C 10.323065 11.429479 11.446223 10.350770 9.121005 31 C 8.969712 10.100034 10.178280 9.135249 7.873614 32 H 7.940052 8.388844 8.111217 7.339599 6.831232 33 H 9.098703 10.063271 10.119477 9.214457 8.156650 34 H 5.101081 5.995410 5.840155 4.722249 3.528098 35 H 6.800799 8.069984 8.397430 7.540836 6.166304 36 H 2.928288 4.248911 5.272148 5.287061 4.290789 37 H 1.085024 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036102 8.656840 7.381822 6.399249 42 H 11.916358 12.911700 12.736612 11.525912 10.407257 43 H 11.054646 12.213262 12.312963 11.263360 10.000956 44 H 7.088660 8.245751 8.555115 7.776980 6.541128 45 H 5.419277 6.517968 6.812300 6.091308 4.901670 46 H 6.433240 7.420232 7.299541 6.144484 4.914643 47 H 6.774053 7.930399 8.086437 7.124086 5.812640 48 H 7.825991 8.928258 8.927684 7.816093 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418139 7.181274 7.195000 33 H 3.148046 3.671403 4.080004 4.070447 3.593778 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762247 4.039791 4.996888 5.053579 4.100511 36 H 7.294817 8.306242 9.593927 10.024523 9.210548 37 H 8.335463 9.140020 10.509815 11.159188 10.518730 38 H 10.049612 10.624905 12.010024 12.843285 12.381196 39 H 8.134123 8.165326 9.447609 10.583607 10.567274 40 H 5.881383 6.107189 7.446003 8.457250 8.301760 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991296 4.929832 4.986119 4.051177 45 H 3.459951 4.486555 5.711445 6.135337 5.431462 46 H 3.321366 3.651464 4.732513 5.438061 5.221073 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025823 4.972431 0.000000 35 H 2.829446 7.117592 4.766478 3.474615 0.000000 36 H 7.850856 8.751709 8.539433 5.213479 5.205135 37 H 9.141953 8.403242 9.278401 5.631139 6.814886 38 H 11.035686 9.149101 10.906085 7.020049 8.938929 39 H 9.429258 7.385784 9.487528 5.010200 8.078586 40 H 7.113788 6.459230 7.565758 2.740094 5.624275 41 H 3.368893 5.262533 4.235286 3.170663 4.520358 42 H 3.389605 7.961210 4.837423 6.929718 6.060473 43 H 2.135752 7.984411 4.096581 6.552620 4.572641 44 H 2.806453 5.153990 2.676925 3.641785 2.556999 45 H 4.104405 4.599013 3.786425 2.555021 3.024798 46 H 4.246087 7.405779 6.245013 2.639533 3.062179 47 H 4.424392 8.587176 6.821989 3.871026 2.512282 48 H 3.062547 7.870445 5.725248 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305455 0.000000 38 H 4.707943 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082859 7.316260 5.416246 42 H 11.087527 12.242317 13.914829 11.558832 9.475836 43 H 9.723420 11.167121 13.133753 11.532081 9.223444 44 H 6.023886 7.103705 9.055101 8.290357 6.096551 45 H 4.826068 5.525895 7.338668 6.660657 4.587123 46 H 5.803145 6.868291 8.444919 6.372302 4.036965 47 H 5.371106 6.958221 8.858573 7.544066 5.157594 48 H 6.700433 8.105739 9.917370 8.081579 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986098 4.529435 0.000000 45 H 4.562595 7.194343 6.082808 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762130 4.403985 47 H 4.891516 6.870272 5.982079 4.903901 4.822649 48 H 3.550610 5.129079 4.542022 4.412053 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596193739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000023 0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2598 2524. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2940 913. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000602 0.000000198 2 9 0.000000272 0.000001088 0.000000677 3 9 -0.000000328 0.000000500 -0.000000046 4 8 -0.000000116 -0.000000055 -0.000000078 5 7 0.000000695 0.000000271 0.000000097 6 7 0.000000857 -0.000000686 0.000000555 7 7 0.000000514 -0.000000542 0.000000379 8 7 -0.000000294 0.000000118 -0.000000226 9 7 -0.000000432 -0.000002023 -0.000001103 10 6 0.000000898 -0.000000767 0.000000471 11 6 0.000000868 0.000000091 0.000000406 12 6 0.000000308 0.000000024 0.000000405 13 6 0.000000053 0.000000303 0.000000110 14 6 -0.000000137 0.000000721 0.000000116 15 6 -0.000000506 0.000000741 -0.000000074 16 6 0.000000116 0.000000214 0.000000131 17 6 -0.000000181 0.000000143 0.000000076 18 6 -0.000000129 -0.000000071 -0.000000339 19 6 -0.000000725 -0.000001542 -0.000001249 20 6 -0.000000209 -0.000000559 -0.000000302 21 6 -0.000000055 -0.000000785 -0.000000164 22 6 0.000000143 -0.000001221 -0.000000657 23 6 -0.000000287 -0.000001332 -0.000000650 24 6 -0.000000482 -0.000001181 -0.000000445 25 6 -0.000000250 -0.000000813 -0.000000596 26 6 0.000000039 0.000000569 0.000000263 27 6 -0.000000179 0.000000428 0.000000072 28 6 -0.000000176 0.000000613 0.000000160 29 6 -0.000000020 0.000000999 0.000000362 30 6 0.000000155 0.000001132 0.000000479 31 6 0.000000231 0.000000860 0.000000489 32 1 0.000000911 -0.000001028 0.000000278 33 1 0.000000923 0.000000160 0.000000819 34 1 -0.000000130 -0.000000069 -0.000000181 35 1 -0.000000053 0.000000876 0.000000334 36 1 -0.000000026 0.000000137 0.000000073 37 1 0.000000020 -0.000000536 -0.000000195 38 1 -0.000000075 -0.000001225 -0.000000598 39 1 -0.000000625 -0.000001265 -0.000000939 40 1 -0.000000496 -0.000000589 -0.000000611 41 1 -0.000000259 0.000000151 -0.000000143 42 1 -0.000000048 0.000001141 0.000000417 43 1 0.000000244 0.000001410 0.000000723 44 1 0.000000593 0.000000469 0.000000554 45 1 0.000000454 -0.000000007 0.000000386 46 1 -0.000000717 0.000000558 -0.000000297 47 1 -0.000000687 0.000000985 -0.000000111 48 1 -0.000000571 0.000000992 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000065 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -4.05D-11 DEPred=-4.30D-12 R= 9.40D+00 Trust test= 9.40D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.36471353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A25 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A26 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A27 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00001 -0.00001 -0.82508 D7 -2.92436 -0.00000 0.00000 -0.00001 -0.00001 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 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-0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000017 0.000004 NO Predicted change in Energy=-6.262378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976602 6.695386 2 9 0 -1.994764 10.815131 2.800209 3 9 0 2.386998 9.360153 -0.036055 4 8 0 1.081037 8.426395 4.479610 5 7 0 1.111820 11.204077 5.090521 6 7 0 2.122452 10.931594 5.940780 7 7 0 2.691249 12.623078 4.552821 8 7 0 -0.489715 7.380869 6.490453 9 7 0 3.765523 4.212395 11.970405 10 6 0 3.042673 11.807301 5.578972 11 6 0 1.467955 12.209519 4.271983 12 6 0 -0.110355 10.433927 5.116189 13 6 0 -0.055257 9.193682 4.184244 14 6 0 -1.352896 8.342839 4.379035 15 6 0 -1.366125 7.118934 3.456149 16 6 0 -1.476022 7.894191 5.808472 17 6 0 -2.183964 7.277349 8.050512 18 6 0 -0.864690 7.031796 7.769185 19 6 0 2.980425 4.692462 11.260117 20 6 0 0.122880 6.437197 8.679384 21 6 0 -0.115380 6.360312 10.059256 22 6 0 0.815469 5.786673 10.908695 23 6 0 2.015180 5.282158 10.387289 24 6 0 2.268697 5.360185 9.011599 25 6 0 1.328064 5.933187 8.170881 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185378 9.289437 1.978299 28 6 0 1.299922 9.719923 0.665795 29 6 0 0.336116 10.505733 0.054416 30 6 0 -0.782373 10.869073 0.796879 31 6 0 -0.895018 10.438603 2.108456 32 1 0 4.000055 11.862253 6.079878 33 1 0 0.813321 12.606014 3.508335 34 1 0 0.898010 7.979856 5.329453 35 1 0 -2.211513 8.977297 4.142466 36 1 0 -2.733960 7.069992 8.957305 37 1 0 -1.029269 6.766993 10.479609 38 1 0 0.623750 5.734161 11.974942 39 1 0 3.197086 4.969554 8.608860 40 1 0 1.518920 5.987297 7.104950 41 1 0 1.958305 8.675428 2.423415 42 1 0 0.459685 10.823448 -0.974740 43 1 0 -1.569164 11.481953 0.371106 44 1 0 -0.941532 11.084420 4.839191 45 1 0 -0.251354 10.109627 6.148703 46 1 0 -0.485229 6.498883 3.638138 47 1 0 -2.260580 6.517138 3.635741 48 1 0 -1.365657 7.427278 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441367 3.879133 5.595348 2.844236 0.000000 6 N 5.931136 5.179596 6.185626 3.081491 1.348542 7 N 7.626775 5.319684 5.638885 4.495586 2.190270 8 N 2.553703 5.260915 7.401915 2.757512 4.375116 9 N 9.342812 12.683435 13.136013 9.004237 10.161622 10 C 7.211561 5.837953 6.160111 4.060436 2.081023 11 C 6.590677 4.012587 5.246210 3.808523 1.344526 12 C 4.083918 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712548 3.806220 5.595041 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333828 9.519681 4.973116 5.919707 18 C 2.540641 6.346764 8.770205 4.068423 5.337580 19 C 8.183174 11.567611 12.236952 7.970270 9.162790 20 C 3.979680 7.629902 9.467247 4.744794 6.048229 21 C 4.695256 8.721884 10.824798 6.068984 7.046730 22 C 6.069253 9.946373 11.620113 6.954984 7.955327 23 C 6.759236 10.210642 11.198857 6.757183 7.996307 24 C 6.292591 9.301338 9.893118 5.599206 7.131920 25 C 4.977814 7.982398 8.956519 4.461232 6.108818 26 C 5.260865 2.372478 3.623988 2.357417 3.010353 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835366 3.614983 2.350884 4.945795 5.143127 30 C 6.922456 2.342249 3.607704 4.795986 4.704844 31 C 5.602150 1.352677 4.066154 3.684582 3.675060 32 H 7.998875 6.913071 6.801991 4.783999 3.123128 33 H 6.772045 3.405003 5.057150 4.299333 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240124 35 H 2.843547 2.286103 6.225185 3.355301 4.111192 36 H 2.447726 7.244467 10.599507 6.036868 6.843441 37 H 4.419115 8.734574 11.356696 6.573203 7.301660 38 H 6.765922 10.809652 12.669684 7.977295 8.806443 39 H 7.118196 9.739943 9.729756 5.786027 7.456293 40 H 4.921994 7.361029 7.945041 3.610173 5.606999 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112082 43 H 7.364165 2.554668 4.507664 5.765397 5.434866 44 H 4.146848 2.310684 6.149816 3.359343 2.072134 45 H 3.494246 3.840524 6.765636 2.719266 2.043480 46 H 4.204419 4.648743 5.471403 2.622320 5.176758 47 H 3.462217 4.386515 6.569992 3.940022 5.954566 48 H 4.608832 3.468039 4.877591 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430685 0.000000 9 N 9.176257 11.265621 7.627329 0.000000 10 C 1.320823 1.357194 5.736014 9.952664 0.000000 11 C 2.201441 1.321495 5.663033 11.335719 2.085602 12 C 2.431676 3.599826 3.369522 10.035446 3.470145 13 C 3.293657 4.409070 2.965408 10.001794 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723930 15 C 5.734103 6.925357 3.169180 10.357332 6.776774 16 C 4.710874 6.426911 1.304377 8.888129 5.981948 17 C 6.029071 8.036066 2.305424 7.756023 7.344842 18 C 5.241613 7.365605 1.377539 6.858436 6.547516 19 C 8.243678 10.390674 6.482214 1.162477 9.104956 20 C 5.630083 7.867030 2.461139 5.389751 6.853886 21 C 6.547240 8.798877 3.730686 4.829850 7.727608 22 C 7.270392 9.521141 4.875021 3.508333 8.343521 23 C 7.190206 9.401446 5.085707 2.591207 8.170259 24 C 6.363326 8.532811 4.248315 3.508909 7.344881 25 C 5.530684 7.726789 2.867741 4.831016 6.645531 26 C 4.018176 4.363532 4.421576 11.335377 4.647605 27 C 4.390450 4.473139 5.177654 11.501117 4.770119 28 C 5.474502 5.047086 6.526914 12.814299 5.615482 29 C 6.166169 5.501404 7.202037 13.905313 6.288104 30 C 5.907761 5.408298 6.683562 13.778331 6.195133 31 C 4.902538 4.858823 5.358722 12.559632 5.424318 32 H 2.100207 2.150286 6.356840 9.657828 1.081900 33 H 3.230217 2.148920 6.155735 12.279046 3.145710 34 H 3.253573 5.037696 1.905908 8.155896 4.394448 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.898994 8.925756 3.349423 7.712841 8.199067 37 H 6.919408 9.124845 4.072018 5.633691 8.124140 38 H 8.103735 10.335357 5.833615 3.490921 9.145635 39 H 6.619622 8.676620 4.888209 3.492334 7.480564 40 H 5.115233 7.205644 2.520766 5.645366 6.206680 41 H 4.181996 4.544834 4.920313 10.692508 4.576246 42 H 7.113432 6.226755 8.275374 14.906756 7.112730 43 H 6.704640 6.077831 7.445167 14.691804 6.963961 44 H 3.259579 3.955575 4.080086 10.965186 4.116275 45 H 2.520678 4.186070 2.760386 9.208955 3.749306 46 H 5.634810 6.959340 2.985568 9.629309 6.662749 47 H 6.634123 7.914805 3.468627 10.540037 7.738634 48 H 6.076926 6.932236 4.175812 11.318469 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379814 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206947 4.782687 4.811627 3.912249 4.669274 18 C 6.669368 4.379716 4.263887 3.667465 4.342961 19 C 10.374379 8.959085 8.918762 8.913598 9.256467 20 C 7.386075 5.359534 5.276004 4.929745 5.473946 21 C 8.379302 6.405332 6.522834 6.142213 6.763201 22 C 9.258760 7.483799 7.588420 7.339772 7.878751 23 C 9.256606 7.670927 7.620006 7.537296 7.927652 24 C 8.367707 6.824732 6.587854 6.593392 6.867907 25 C 7.390082 5.626442 5.332699 5.231832 5.558178 26 C 3.299724 2.514494 1.523586 2.534747 2.994847 27 C 3.723938 3.582616 2.532694 3.619726 3.661324 28 C 4.385307 4.722784 3.806957 4.766754 4.653926 29 C 4.687411 5.081932 4.350877 5.121835 5.093115 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211550 6.628215 7.627511 33 H 1.081162 2.855930 3.585428 4.860584 5.904300 34 H 4.396946 2.661719 1.921873 2.470148 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125457 5.740517 5.870913 4.948538 5.668869 37 H 8.625070 6.561790 6.816828 6.309123 7.040336 38 H 10.098441 8.346808 8.551275 8.271042 8.857032 39 H 8.614841 7.279923 6.928074 7.069145 7.210628 40 H 6.836983 5.136363 4.614050 4.607225 4.787258 41 H 4.018389 3.823965 2.724617 3.859937 3.813273 42 H 5.519592 6.129933 5.434741 6.172663 6.057209 43 H 4.997027 5.073686 4.697672 5.095518 5.347397 44 H 2.719044 1.091203 2.188454 2.810202 4.221157 45 H 3.299643 1.091392 2.176352 2.732519 4.175740 46 H 6.068612 4.220158 2.782993 2.168397 1.092502 47 H 6.834470 4.707062 3.511153 2.170152 1.092914 48 H 5.862963 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501356 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942205 3.762444 2.451172 2.423810 25 C 4.158053 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749224 10.281071 6.755797 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122605 8.522773 7.897450 11.846481 8.739526 29 C 6.573671 8.983919 8.545632 12.897838 9.538790 30 C 5.869169 8.214629 7.958927 12.719612 9.088173 31 C 4.527883 6.852951 6.606899 11.479987 7.760442 32 H 6.768057 7.946498 7.060653 8.903956 7.156895 33 H 5.721276 7.616414 7.214047 11.287638 8.079032 34 H 2.423391 4.170880 3.155665 7.093390 3.768641 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825939 2.737572 2.728297 4.581541 2.162643 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609181 43 H 6.515034 8.776671 8.662087 13.614937 9.866106 44 H 3.376796 5.133226 5.001453 9.872546 6.121824 45 H 2.554158 3.920926 3.532023 8.118905 4.475615 46 H 2.763857 4.791738 4.182527 8.565540 5.078165 47 H 2.689343 4.480401 4.393033 9.430201 5.579032 48 H 3.434342 5.703701 5.399234 10.233817 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070180 9.021977 7.912643 6.702639 27 C 8.693309 9.599905 9.351897 8.128956 7.045059 28 C 10.076069 10.982811 10.710406 9.465637 8.406335 29 C 10.839058 11.845449 11.699284 10.509170 9.368518 30 C 10.323054 11.429467 11.446217 10.350773 9.121010 31 C 8.969700 10.100021 10.178273 9.135251 7.873618 32 H 7.940001 8.388787 8.111175 7.339583 6.831226 33 H 9.098673 10.063238 10.119454 9.214450 8.156649 34 H 5.101070 5.995399 5.840149 4.722251 3.528103 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287056 4.290783 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036092 8.656836 7.381826 6.399254 42 H 11.916348 12.911689 12.736607 11.525916 10.407262 43 H 11.054634 12.213250 12.312956 11.263363 10.000961 44 H 7.088639 8.245730 8.555102 7.776981 6.541133 45 H 5.419251 6.517942 6.812286 6.091307 4.901674 46 H 6.433253 7.420246 7.299555 6.144495 4.914651 47 H 6.774070 7.930417 8.086451 7.124096 5.812646 48 H 7.825999 8.928268 8.927693 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600423 6.418145 7.181280 7.195006 33 H 3.148040 3.671392 4.079992 4.070437 3.593772 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335444 9.140004 10.509798 11.159171 10.518711 38 H 10.049595 10.624890 12.010008 12.843269 12.381179 39 H 8.134131 8.165335 9.447619 10.583616 10.567282 40 H 5.881397 6.107204 7.446017 8.457264 8.301774 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321366 3.651464 4.732513 5.438062 5.221073 47 H 4.004029 4.723069 5.635209 5.956308 5.402182 48 H 2.662845 3.187459 3.923792 4.232183 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025817 4.972423 0.000000 35 H 2.829448 7.117592 4.766481 3.474617 0.000000 36 H 7.850858 8.751703 8.539439 5.213479 5.205135 37 H 9.141934 8.403178 9.278360 5.631123 6.814875 38 H 11.035668 9.149029 10.906041 7.020034 8.938922 39 H 9.429266 7.385784 9.487529 5.010207 8.078590 40 H 7.113802 6.459250 7.565773 2.740111 5.624282 41 H 3.368893 5.262539 4.235274 3.170663 4.520359 42 H 3.389605 7.961216 4.837412 6.929718 6.060476 43 H 2.135752 7.984417 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676927 3.641784 2.557000 45 H 4.104403 4.599012 3.786427 2.555021 3.024795 46 H 4.246086 7.405782 6.245008 2.639540 3.062179 47 H 4.424392 8.587177 6.821987 3.871032 2.512282 48 H 3.062546 7.870449 5.725243 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301631 4.959089 4.305484 0.000000 40 H 4.763447 4.299944 4.958046 2.472607 0.000000 41 H 8.202834 8.801704 10.082844 7.316270 5.416260 42 H 11.087529 12.242300 13.914812 11.558841 9.475849 43 H 9.723423 11.167102 13.133735 11.532088 9.223457 44 H 6.023893 7.103674 9.055071 8.290365 6.096569 45 H 4.826070 5.525858 7.338635 6.660664 4.587142 46 H 5.803144 6.868303 8.444935 6.372312 4.036969 47 H 5.371106 6.958239 8.858593 7.544073 5.157593 48 H 6.700433 8.105745 9.917380 8.081588 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562596 7.194341 6.082806 1.772396 0.000000 46 H 3.490524 6.393228 6.056352 4.762131 4.403987 47 H 4.891517 6.870275 5.982080 4.903901 4.822649 48 H 3.550612 5.129082 4.542022 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601226868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000035 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3639 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 0.000000087 0.000000578 0.000000238 2 9 0.000000308 0.000001055 0.000000638 3 9 -0.000000336 0.000000484 -0.000000031 4 8 -0.000000141 -0.000000000 -0.000000067 5 7 0.000000588 -0.000000311 0.000000500 6 7 0.000000566 -0.000000469 0.000000186 7 7 0.000001065 -0.000000306 0.000000470 8 7 -0.000000108 -0.000000039 -0.000000142 9 7 -0.000000398 -0.000002080 -0.000001069 10 6 0.000000760 -0.000000724 0.000000306 11 6 0.000000868 -0.000000108 0.000000700 12 6 0.000000449 0.000000209 0.000000384 13 6 0.000000070 0.000000309 0.000000237 14 6 -0.000000142 0.000000550 0.000000160 15 6 -0.000000564 0.000000802 -0.000000104 16 6 -0.000000303 0.000000543 -0.000000022 17 6 -0.000000004 0.000000165 -0.000000026 18 6 -0.000000218 -0.000000167 0.000000080 19 6 -0.000000404 -0.000001694 -0.000000957 20 6 -0.000000180 -0.000000525 -0.000000380 21 6 -0.000000134 -0.000000687 -0.000000447 22 6 -0.000000293 -0.000001063 -0.000000510 23 6 -0.000000226 -0.000001383 -0.000000704 24 6 -0.000000426 -0.000001094 -0.000000875 25 6 -0.000000453 -0.000000695 -0.000000565 26 6 -0.000000012 0.000000554 0.000000240 27 6 -0.000000085 0.000000407 0.000000019 28 6 -0.000000153 0.000000665 0.000000067 29 6 -0.000000034 0.000000962 0.000000377 30 6 0.000000145 0.000001125 0.000000543 31 6 0.000000118 0.000000975 0.000000408 32 1 0.000000896 -0.000001018 0.000000240 33 1 0.000000807 0.000000255 0.000000659 34 1 -0.000000158 -0.000000110 -0.000000176 35 1 0.000000015 0.000000874 0.000000324 36 1 -0.000000013 0.000000121 -0.000000009 37 1 0.000000057 -0.000000607 -0.000000194 38 1 -0.000000082 -0.000001277 -0.000000510 39 1 -0.000000567 -0.000001284 -0.000000926 40 1 -0.000000461 -0.000000594 -0.000000557 41 1 -0.000000255 0.000000146 -0.000000114 42 1 -0.000000047 0.000001136 0.000000412 43 1 0.000000251 0.000001391 0.000000727 44 1 0.000000567 0.000000415 0.000000607 45 1 0.000000471 0.000000042 0.000000322 46 1 -0.000000661 0.000000526 -0.000000288 47 1 -0.000000663 0.000000980 -0.000000121 48 1 -0.000000565 0.000000966 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 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 0.000000158 RMS 0.000000035 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.18D-11 DEPred=-6.26D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.66972884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.439396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976615 6.695392 2 9 0 -1.994763 10.815131 2.800208 3 9 0 2.386994 9.360144 -0.036058 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111823 11.204081 5.090516 6 7 0 2.122456 10.931600 5.940775 7 7 0 2.691254 12.623079 4.552810 8 7 0 -0.489714 7.380873 6.490457 9 7 0 3.765519 4.212381 11.970403 10 6 0 3.042677 11.807304 5.578963 11 6 0 1.467958 12.209520 4.271975 12 6 0 -0.110352 10.433932 5.116187 13 6 0 -0.055256 9.193685 4.184245 14 6 0 -1.352895 8.342843 4.379038 15 6 0 -1.366125 7.118936 3.456156 16 6 0 -1.476021 7.894199 5.808477 17 6 0 -2.183962 7.277359 8.050517 18 6 0 -0.864689 7.031801 7.769190 19 6 0 2.980422 4.692452 11.260116 20 6 0 0.122879 6.437198 8.679387 21 6 0 -0.115394 6.360282 10.059255 22 6 0 0.815454 5.786639 10.908693 23 6 0 2.015178 5.282152 10.387290 24 6 0 2.268708 5.360209 9.011604 25 6 0 1.328075 5.933214 8.170887 26 6 0 0.068978 9.646647 2.734864 27 6 0 1.185377 9.289434 1.978298 28 6 0 1.299919 9.719916 0.665793 29 6 0 0.336112 10.505724 0.054413 30 6 0 -0.782376 10.869067 0.796876 31 6 0 -0.895019 10.438601 2.108454 32 1 0 4.000060 11.862256 6.079867 33 1 0 0.813324 12.606014 3.508326 34 1 0 0.898010 7.979859 5.329455 35 1 0 -2.211512 8.977301 4.142469 36 1 0 -2.733959 7.070005 8.957310 37 1 0 -1.029293 6.766940 10.479607 38 1 0 0.623723 5.734103 11.974936 39 1 0 3.197106 4.969599 8.608866 40 1 0 1.518942 5.987347 7.104959 41 1 0 1.958304 8.675426 2.423415 42 1 0 0.459680 10.823437 -0.974744 43 1 0 -1.569167 11.481947 0.371103 44 1 0 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6.333828 9.519681 4.973116 5.919709 18 C 2.540641 6.346766 8.770206 4.068425 5.337585 19 C 8.183175 11.567615 12.236954 7.970273 9.162802 20 C 3.979680 7.629905 9.467249 4.744797 6.048237 21 C 4.695256 8.721896 10.824808 6.068996 7.046759 22 C 6.069253 9.946385 11.620122 6.954994 7.955356 23 C 6.759237 10.210646 11.198859 6.757186 7.996318 24 C 6.292593 9.301333 9.893111 5.599199 7.131911 25 C 4.977816 7.982391 8.956512 4.461223 6.108804 26 C 5.260865 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621682 2.346596 2.648073 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835365 3.614983 2.350884 4.945796 5.143128 30 C 6.922455 2.342249 3.607704 4.795986 4.704845 31 C 5.602149 1.352677 4.066154 3.684583 3.675060 32 H 7.998874 6.913071 6.801992 4.783998 3.123128 33 H 6.772044 3.405003 5.057150 4.299332 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240125 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447725 7.244466 10.599507 6.036869 6.843443 37 H 4.419113 8.734596 11.356713 6.573222 7.301705 38 H 6.765921 10.809670 12.669699 7.977310 8.806482 39 H 7.118197 9.739932 9.729742 5.786013 7.456269 40 H 4.921997 7.361013 7.945024 3.610150 5.606964 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112084 43 H 7.364164 2.554668 4.507664 5.765398 5.434867 44 H 4.146845 2.310685 6.149818 3.359343 2.072134 45 H 3.494245 3.840525 6.765637 2.719265 2.043480 46 H 4.204421 4.648744 5.471401 2.622319 5.176757 47 H 3.462219 4.386516 6.569991 3.940022 5.954566 48 H 4.608833 3.468041 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430688 0.000000 9 N 9.176272 11.265637 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952681 0.000000 11 C 2.201441 1.321496 5.663036 11.335732 2.085602 12 C 2.431676 3.599826 3.369526 10.035455 3.470145 13 C 3.293656 4.409069 2.965410 10.001798 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734103 6.925356 3.169178 10.357327 6.776772 16 C 4.710875 6.426911 1.304377 8.888130 5.981948 17 C 6.029073 8.036069 2.305424 7.756025 7.344845 18 C 5.241619 7.365610 1.377540 6.858436 6.547522 19 C 8.243692 10.390689 6.482215 1.162477 9.104971 20 C 5.630093 7.867039 2.461139 5.389752 6.853896 21 C 6.547274 8.798911 3.730689 4.829850 7.727644 22 C 7.270425 9.521175 4.875023 3.508333 8.343557 23 C 7.190220 9.401459 5.085708 2.591207 8.170274 24 C 6.363315 8.532799 4.248312 3.508910 7.344868 25 C 5.530669 7.726773 2.867738 4.831016 6.645515 26 C 4.018177 4.363531 4.421578 11.335381 4.647605 27 C 4.390450 4.473138 5.177656 11.501121 4.770118 28 C 5.474503 5.047085 6.526915 12.814302 5.615482 29 C 6.166170 5.501405 7.202038 13.905317 6.288105 30 C 5.907762 5.408299 6.683563 13.778335 6.195133 31 C 4.902538 4.858823 5.358724 12.559636 5.424318 32 H 2.100207 2.150286 6.356843 9.657847 1.081900 33 H 3.230216 2.148920 6.155738 12.279058 3.145710 34 H 3.253575 5.037696 1.905909 8.155899 4.394449 35 H 5.082959 6.123495 3.320575 10.941020 6.138317 36 H 6.898997 8.925759 3.349423 7.712843 8.199070 37 H 6.919459 9.124898 4.072024 5.633690 8.124194 38 H 8.103781 10.335406 5.833619 3.490922 9.145686 39 H 6.619594 8.676591 4.888205 3.492335 7.480533 40 H 5.115192 7.205603 2.520760 5.645366 6.206637 41 H 4.181996 4.544833 4.920314 10.692511 4.576245 42 H 7.113433 6.226756 8.275374 14.906759 7.112731 43 H 6.704641 6.077832 7.445168 14.691808 6.963962 44 H 3.259579 3.955576 4.080088 10.965195 4.116275 45 H 2.520677 4.186071 2.760389 9.208964 3.749306 46 H 5.634809 6.959338 2.985565 9.629302 6.662747 47 H 6.634123 7.914805 3.468623 10.540029 7.738633 48 H 6.076925 6.932235 4.175811 11.318464 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206950 4.782689 4.811628 3.912248 4.669273 18 C 6.669373 4.379720 4.263890 3.667465 4.342958 19 C 10.374391 8.959093 8.918766 8.913598 9.256462 20 C 7.386083 5.359540 5.276007 4.929745 5.473941 21 C 8.379332 6.405355 6.522847 6.142216 6.763194 22 C 9.258790 7.483820 7.588432 7.339775 7.878743 23 C 9.256617 7.670935 7.620010 7.537296 7.927647 24 C 8.367697 6.824725 6.587848 6.593389 6.867905 25 C 7.390068 5.626431 5.332691 5.231829 5.558177 26 C 3.299724 2.514494 1.523586 2.534746 2.994847 27 C 3.723937 3.582617 2.532694 3.619726 3.661324 28 C 4.385307 4.722785 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121834 5.093114 30 C 4.351681 4.392882 3.848360 4.420315 4.634223 31 C 3.660688 3.108405 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081163 2.855930 3.585427 4.860584 5.904299 34 H 4.396946 2.661720 1.921873 2.470146 3.062147 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668867 37 H 8.625117 6.561826 6.816849 6.309131 7.040328 38 H 10.098484 8.346838 8.551292 8.271046 8.857024 39 H 8.614815 7.279906 6.928061 7.069139 7.210627 40 H 6.836947 5.136335 4.614031 4.607218 4.787261 41 H 4.018388 3.823965 2.724617 3.859937 3.813272 42 H 5.519594 6.129934 5.434742 6.172662 6.057208 43 H 4.997029 5.073687 4.697672 5.095517 5.347397 44 H 2.719045 1.091203 2.188454 2.810202 4.221158 45 H 3.299643 1.091392 2.176351 2.732519 4.175740 46 H 6.068610 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749226 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538792 30 C 5.869168 8.214629 7.958929 12.719616 9.088175 31 C 4.527882 6.852952 6.606901 11.479991 7.760444 32 H 6.768057 7.946502 7.060659 8.903973 7.156905 33 H 5.721276 7.616416 7.214052 11.287649 8.079039 34 H 2.423391 4.170880 3.155666 7.093394 3.768644 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183330 5.881616 4.632053 2.674488 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264831 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776671 8.662089 13.614941 9.866108 44 H 3.376795 5.133227 5.001457 9.872554 6.121829 45 H 2.554158 3.920928 3.532028 8.118914 4.475622 46 H 2.763857 4.791736 4.182524 8.565533 5.078159 47 H 2.689343 4.480399 4.393029 9.430193 5.579026 48 H 3.434342 5.703700 5.399232 10.233812 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070191 9.021981 7.912638 6.702631 27 C 8.693320 9.599915 9.351900 8.128949 7.045051 28 C 10.076080 10.982822 10.710408 9.465631 8.406328 29 C 10.839069 11.845460 11.699287 10.509164 9.368511 30 C 10.323065 11.429478 11.446220 10.350767 9.121003 31 C 8.969712 10.100033 10.178277 9.135245 7.873611 32 H 7.940039 8.388826 8.111191 7.339570 6.831209 33 H 9.098701 10.063265 10.119464 9.214440 8.156636 34 H 5.101081 5.995409 5.840153 4.722245 3.528095 35 H 6.800798 8.069983 8.397429 7.540836 6.166303 36 H 2.928288 4.248911 5.272149 5.287062 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036102 8.656838 7.381819 6.399246 42 H 11.916358 12.911699 12.736610 11.525909 10.407255 43 H 11.054646 12.213261 12.312960 11.263357 10.000954 44 H 7.088661 8.245750 8.555110 7.776973 6.541123 45 H 5.419276 6.517965 6.812294 6.091300 4.901663 46 H 6.433244 7.420236 7.299548 6.144493 4.914651 47 H 6.774056 7.930403 8.086444 7.124095 5.812648 48 H 7.825993 8.928262 8.927689 7.816099 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600422 6.418145 7.181281 7.195006 33 H 3.148039 3.671391 4.079991 4.070437 3.593773 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294819 8.306243 9.593928 10.024524 9.210550 37 H 8.335464 9.140022 10.509817 11.159190 10.518731 38 H 10.049611 10.624906 12.010024 12.843285 12.381195 39 H 8.134118 8.165321 9.447605 10.583603 10.567270 40 H 5.881379 6.107185 7.446000 8.457247 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459951 4.486555 5.711445 6.135337 5.431461 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723068 5.635208 5.956307 5.402181 48 H 2.662845 3.187458 3.923790 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025818 4.972423 0.000000 35 H 2.829447 7.117592 4.766480 3.474616 0.000000 36 H 7.850858 8.751706 8.539440 5.213479 5.205135 37 H 9.141954 8.403235 9.278404 5.631140 6.814885 38 H 11.035685 9.149085 10.906081 7.020048 8.938928 39 H 9.429254 7.385749 9.487505 5.010194 8.078585 40 H 7.113785 6.459205 7.565740 2.740088 5.624275 41 H 3.368893 5.262538 4.235272 3.170663 4.520358 42 H 3.389605 7.961217 4.837413 6.929718 6.060474 43 H 2.135752 7.984417 4.096579 6.552621 4.572643 44 H 2.806451 5.153990 2.676928 3.641785 2.557000 45 H 4.104404 4.599012 3.786427 2.555021 3.024796 46 H 4.246086 7.405779 6.245007 2.639537 3.062179 47 H 4.424392 8.587176 6.821987 3.871029 2.512282 48 H 3.062547 7.870447 5.725243 3.737047 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707943 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801721 10.082859 7.316255 5.416241 42 H 11.087528 12.242319 13.914828 11.558828 9.475833 43 H 9.723422 11.167122 13.133751 11.532076 9.223442 44 H 6.023893 7.103709 9.055100 8.290348 6.096544 45 H 4.826072 5.525897 7.338667 6.660646 4.587114 46 H 5.803143 6.868293 8.444923 6.372312 4.036974 47 H 5.371103 6.958221 8.858576 7.544077 5.157603 48 H 6.700431 8.105740 9.917373 8.081586 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762131 4.403986 47 H 4.891516 6.870274 5.982080 4.903902 4.822649 48 H 3.550611 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599047092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000029 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2791 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000165 0.000000624 0.000000186 2 9 0.000000312 0.000001073 0.000000643 3 9 -0.000000305 0.000000493 -0.000000060 4 8 -0.000000121 -0.000000012 -0.000000118 5 7 0.000000597 0.000000021 0.000000310 6 7 0.000000754 -0.000000591 0.000000320 7 7 0.000000811 -0.000000501 0.000000560 8 7 -0.000000287 0.000000092 -0.000000120 9 7 -0.000000456 -0.000002022 -0.000001124 10 6 0.000000883 -0.000000672 0.000000363 11 6 0.000000833 -0.000000034 0.000000505 12 6 0.000000407 0.000000126 0.000000411 13 6 0.000000019 0.000000343 0.000000098 14 6 -0.000000141 0.000000692 0.000000106 15 6 -0.000000518 0.000000765 -0.000000082 16 6 0.000000118 0.000000221 0.000000164 17 6 -0.000000098 0.000000152 0.000000051 18 6 -0.000000086 -0.000000087 -0.000000388 19 6 -0.000000521 -0.000001655 -0.000001062 20 6 -0.000000235 -0.000000537 -0.000000346 21 6 -0.000000083 -0.000000747 -0.000000240 22 6 0.000000047 -0.000001179 -0.000000600 23 6 -0.000000352 -0.000001300 -0.000000722 24 6 -0.000000488 -0.000001161 -0.000000593 25 6 -0.000000286 -0.000000799 -0.000000588 26 6 0.000000035 0.000000571 0.000000224 27 6 -0.000000204 0.000000439 0.000000095 28 6 -0.000000160 0.000000591 0.000000188 29 6 -0.000000025 0.000001007 0.000000337 30 6 0.000000120 0.000001133 0.000000530 31 6 0.000000211 0.000000851 0.000000521 32 1 0.000000878 -0.000001028 0.000000261 33 1 0.000000827 0.000000221 0.000000713 34 1 -0.000000139 -0.000000121 -0.000000142 35 1 -0.000000040 0.000000871 0.000000326 36 1 -0.000000034 0.000000128 0.000000072 37 1 0.000000033 -0.000000527 -0.000000189 38 1 -0.000000063 -0.000001220 -0.000000564 39 1 -0.000000617 -0.000001292 -0.000000931 40 1 -0.000000503 -0.000000605 -0.000000591 41 1 -0.000000250 0.000000149 -0.000000143 42 1 -0.000000044 0.000001145 0.000000398 43 1 0.000000241 0.000001409 0.000000719 44 1 0.000000594 0.000000444 0.000000566 45 1 0.000000459 0.000000016 0.000000364 46 1 -0.000000701 0.000000545 -0.000000292 47 1 -0.000000690 0.000000975 -0.000000111 48 1 -0.000000568 0.000000990 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 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 0.000000195 RMS 0.000000045 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 4.87D-11 DEPred=-5.44D-12 R=-8.95D+00 Trust test=-8.95D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.71204271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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0.00000 3.13966 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D94 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 -0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.558378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976598 6.695383 2 9 0 -1.994764 10.815128 2.800209 3 9 0 2.387003 9.360161 -0.036052 4 8 0 1.081038 8.426393 4.479609 5 7 0 1.111816 11.204076 5.090523 6 7 0 2.122452 10.931591 5.940777 7 7 0 2.691239 12.623086 4.552827 8 7 0 -0.489714 7.380865 6.490450 9 7 0 3.765521 4.212394 11.970406 10 6 0 3.042669 11.807304 5.578972 11 6 0 1.467945 12.209525 4.271990 12 6 0 -0.110356 10.433924 5.116190 13 6 0 -0.055256 9.193680 4.184244 14 6 0 -1.352895 8.342835 4.379032 15 6 0 -1.366122 7.118931 3.456146 16 6 0 -1.476021 7.894187 5.808470 17 6 0 -2.183963 7.277347 8.050510 18 6 0 -0.864689 7.031794 7.769183 19 6 0 2.980424 4.692461 11.260117 20 6 0 0.122880 6.437197 8.679383 21 6 0 -0.115370 6.360334 10.059258 22 6 0 0.815479 5.786695 10.908697 23 6 0 2.015179 5.282158 10.387289 24 6 0 2.268686 5.360162 9.011596 25 6 0 1.328054 5.933165 8.170877 26 6 0 0.068979 9.646648 2.734865 27 6 0 1.185381 9.289440 1.978300 28 6 0 1.299925 9.719927 0.665797 29 6 0 0.336119 10.505737 0.054418 30 6 0 -0.782372 10.869074 0.796880 31 6 0 -0.895017 10.438603 2.108456 32 1 0 4.000053 11.862256 6.079875 33 1 0 0.813308 12.606023 3.508346 34 1 0 0.898011 7.979853 5.329452 35 1 0 -2.211513 8.977292 4.142463 36 1 0 -2.733958 7.069990 8.957303 37 1 0 -1.029249 6.767034 10.479612 38 1 0 0.623768 5.734201 11.974947 39 1 0 3.197067 4.969514 8.608855 40 1 0 1.518902 5.987258 7.104944 41 1 0 1.958308 8.675431 2.423416 42 1 0 0.459688 10.823454 -0.974737 43 1 0 -1.569163 11.481955 0.371108 44 1 0 -0.941535 11.084416 4.839193 45 1 0 -0.251354 10.109622 6.148704 46 1 0 -0.485225 6.498880 3.638137 47 1 0 -2.260576 6.517134 3.635736 48 1 0 -1.365652 7.427275 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792563 0.000000 5 N 5.441364 3.879131 5.595346 2.844238 0.000000 6 N 5.931136 5.179595 6.185618 3.081489 1.348542 7 N 7.626772 5.319681 5.638888 4.495592 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375116 9 N 9.342811 12.683434 13.136014 9.004237 10.161622 10 C 7.211561 5.837950 6.160106 4.060438 2.081023 11 C 6.590673 4.012585 5.246215 3.808529 1.344526 12 C 4.083916 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806221 5.595043 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519681 4.973115 5.919703 18 C 2.540641 6.346762 8.770205 4.068422 5.337578 19 C 8.183174 11.567609 12.236953 7.970270 9.162790 20 C 3.979680 7.629901 9.467247 4.744794 6.048227 21 C 4.695257 8.721875 10.824792 6.068976 7.046712 22 C 6.069254 9.946366 11.620107 6.954977 7.955312 23 C 6.759235 10.210641 11.198857 6.757183 7.996306 24 C 6.292590 9.301344 9.893125 5.599213 7.131935 25 C 4.977813 7.982404 8.956527 4.461241 6.108834 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602149 1.352677 4.066154 3.684582 3.675058 32 H 7.998876 6.913068 6.801983 4.784000 3.123128 33 H 6.772040 3.405001 5.057163 4.299341 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225185 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036868 6.843438 37 H 4.419116 8.734559 11.356684 6.573190 7.301629 38 H 6.765923 10.809641 12.669675 7.977285 8.806419 39 H 7.118194 9.739953 9.729769 5.786041 7.456319 40 H 4.921992 7.361041 7.945055 3.610193 5.607032 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364164 2.554668 4.507664 5.765397 5.434864 44 H 4.146843 2.310685 6.149816 3.359343 2.072134 45 H 3.494244 3.840525 6.765636 2.719266 2.043480 46 H 4.204420 4.648744 5.471406 2.622320 5.176759 47 H 3.462220 4.386515 6.569994 3.940022 5.954566 48 H 4.608834 3.468041 4.877592 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442208 6.430687 0.000000 9 N 9.176258 11.265625 7.627329 0.000000 10 C 1.320823 1.357194 5.736016 9.952668 0.000000 11 C 2.201441 1.321495 5.663034 11.335721 2.085602 12 C 2.431677 3.599826 3.369521 10.035444 3.470145 13 C 3.293655 4.409073 2.965407 10.001794 4.286425 14 C 4.606381 5.891161 2.475592 10.044286 5.723930 15 C 5.734101 6.925360 3.169180 10.357332 6.776774 16 C 4.710875 6.426911 1.304377 8.888128 5.981949 17 C 6.029070 8.036063 2.305424 7.756022 7.344841 18 C 5.241613 7.365604 1.377539 6.858435 6.547516 19 C 8.243679 10.390678 6.482214 1.162477 9.104959 20 C 5.630083 7.867030 2.461139 5.389751 6.853887 21 C 6.547223 8.798858 3.730684 4.829850 7.727591 22 C 7.270376 9.521125 4.875019 3.508333 8.343506 23 C 7.190207 9.401449 5.085707 2.591207 8.170262 24 C 6.363343 8.532833 4.248316 3.508909 7.344903 25 C 5.530704 7.726812 2.867744 4.831016 6.645554 26 C 4.018172 4.363533 4.421576 11.335376 4.647603 27 C 4.390443 4.473142 5.177654 11.501118 4.770115 28 C 5.474495 5.047087 6.526914 12.814299 5.615477 29 C 6.166163 5.501404 7.202037 13.905313 6.288098 30 C 5.907757 5.408296 6.683562 13.778331 6.195128 31 C 4.902534 4.858822 5.358722 12.559631 5.424315 32 H 2.100207 2.150286 6.356842 9.657834 1.081900 33 H 3.230217 2.148920 6.155736 12.279048 3.145710 34 H 3.253573 5.037701 1.905908 8.155896 4.394451 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.898994 8.925753 3.349423 7.712838 8.199066 37 H 6.919378 9.124811 4.072014 5.633691 8.124107 38 H 8.103710 10.335330 5.833613 3.490921 9.145608 39 H 6.619653 8.676658 4.888211 3.492334 7.480602 40 H 5.115270 7.205685 2.520771 5.645366 6.206722 41 H 4.181989 4.544839 4.920313 10.692509 4.576243 42 H 7.113425 6.226754 8.275374 14.906756 7.112724 43 H 6.704636 6.077827 7.445166 14.691803 6.963957 44 H 3.259580 3.955574 4.080083 10.965184 4.116275 45 H 2.520679 4.186070 2.760384 9.208953 3.749307 46 H 5.634808 6.959345 2.985567 9.629308 6.662750 47 H 6.634123 7.914808 3.468627 10.540038 7.738635 48 H 6.076922 6.932239 4.175812 11.318468 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206943 4.782683 4.811626 3.912249 4.669276 18 C 6.669366 4.379712 4.263886 3.667465 4.342962 19 C 10.374380 8.959082 8.918762 8.913597 9.256467 20 C 7.386074 5.359531 5.276003 4.929745 5.473946 21 C 8.379284 6.405316 6.522826 6.142210 6.763204 22 C 9.258744 7.483786 7.588413 7.339770 7.878753 23 C 9.256606 7.670924 7.620005 7.537295 7.927652 24 C 8.367725 6.824741 6.587860 6.593394 6.867905 25 C 7.390101 5.626453 5.332706 5.231834 5.558175 26 C 3.299728 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661325 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687413 5.081932 4.350877 5.121835 5.093116 30 C 4.351681 4.392881 3.848360 4.420316 4.634225 31 C 3.660688 3.108404 2.562015 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081163 2.855929 3.585432 4.860586 5.904305 34 H 4.396951 2.661719 1.921873 2.470148 3.062149 35 H 4.899237 2.735832 2.167490 1.093492 2.153886 36 H 8.125452 5.740513 5.870911 4.948539 5.668871 37 H 8.625037 6.561764 6.816813 6.309118 7.040340 38 H 10.098415 8.346788 8.551264 8.271039 8.857036 39 H 8.614872 7.279941 6.928086 7.069148 7.210623 40 H 6.837020 5.136387 4.614067 4.607229 4.787251 41 H 4.018396 3.823964 2.724617 3.859938 3.813274 42 H 5.519594 6.129933 5.434741 6.172663 6.057211 43 H 4.997026 5.073686 4.697672 5.095518 5.347398 44 H 2.719042 1.091203 2.188454 2.810201 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220159 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749223 10.281070 6.755796 27 C 4.868264 7.229989 6.544775 10.512209 7.359940 28 C 6.122605 8.522773 7.897450 11.846481 8.739526 29 C 6.573671 8.983919 8.545632 12.897838 9.538789 30 C 5.869168 8.214628 7.958926 12.719611 9.088172 31 C 4.527882 6.852950 6.606897 11.479986 7.760441 32 H 6.768059 7.946499 7.060654 8.903961 7.156897 33 H 5.721276 7.616408 7.214044 11.287639 8.079030 34 H 2.423391 4.170879 3.155664 7.093390 3.768641 35 H 2.118878 4.261854 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603768 2.939251 37 H 4.825935 2.737575 2.728297 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183334 5.881609 4.632052 2.674488 3.407299 40 H 3.779787 4.033564 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609181 43 H 6.515033 8.776669 8.662086 13.614936 9.866105 44 H 3.376793 5.133221 5.001449 9.872543 6.121820 45 H 2.554158 3.920921 3.532019 8.118902 4.475611 46 H 2.763857 4.791739 4.182528 8.565539 5.078165 47 H 2.689344 4.480404 4.393035 9.430201 5.579034 48 H 3.434342 5.703703 5.399235 10.233816 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029980 9.070173 9.021977 7.912650 6.702646 27 C 8.693302 9.599899 9.351897 8.128963 7.045066 28 C 10.076062 10.982805 10.710406 9.465644 8.406342 29 C 10.839051 11.845443 11.699284 10.509177 9.368525 30 C 10.323046 11.429460 11.446216 10.350779 9.121016 31 C 8.969692 10.100014 10.178273 9.135257 7.873625 32 H 7.939984 8.388771 8.111180 7.339608 6.831251 33 H 9.098655 10.063222 10.119454 9.214466 8.156666 34 H 5.101063 5.995393 5.840149 4.722258 3.528111 35 H 6.800790 8.069976 8.397428 7.540840 6.166309 36 H 2.928297 4.248916 5.272144 5.287051 4.290779 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036086 8.656836 7.381833 6.399262 42 H 11.916341 12.911683 12.736607 11.525922 10.407269 43 H 11.054626 12.213243 12.312956 11.263369 10.000967 44 H 7.088623 8.245716 8.555099 7.776988 6.541142 45 H 5.419233 6.517927 6.812282 6.091316 4.901685 46 H 6.433256 7.420249 7.299554 6.144491 4.914647 47 H 6.774077 7.930424 8.086452 7.124091 5.812641 48 H 7.826000 8.928269 8.927693 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600418 6.418138 7.181273 7.195000 33 H 3.148047 3.671403 4.080003 4.070446 3.593777 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100513 36 H 7.294818 8.306242 9.593928 10.024524 9.210550 37 H 8.335430 9.139991 10.509786 11.159158 10.518697 38 H 10.049584 10.624880 12.009998 12.843259 12.381168 39 H 8.134142 8.165348 9.447632 10.583628 10.567294 40 H 5.881412 6.107219 7.446032 8.457278 8.301787 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986115 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321367 3.651466 4.732516 5.438064 5.221076 47 H 4.004029 4.723070 5.635210 5.956309 5.402182 48 H 2.662846 3.187460 3.923793 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025819 4.972429 0.000000 35 H 2.829448 7.117593 4.766480 3.474617 0.000000 36 H 7.850857 8.751703 8.539432 5.213478 5.205135 37 H 9.141919 8.403146 9.278327 5.631111 6.814869 38 H 11.035657 9.149002 10.906016 7.020026 8.938918 39 H 9.429277 7.385826 9.487558 5.010218 8.078594 40 H 7.113815 6.459294 7.565807 2.740131 5.624286 41 H 3.368892 5.262534 4.235286 3.170663 4.520359 42 H 3.389605 7.961208 4.837420 6.929718 6.060476 43 H 2.135752 7.984411 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676923 3.641784 2.556999 45 H 4.104403 4.599014 3.786425 2.555020 3.024796 46 H 4.246088 7.405782 6.245016 2.639539 3.062179 47 H 4.424393 8.587177 6.821991 3.871032 2.512281 48 H 3.062548 7.870446 5.725249 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301625 4.959089 4.305484 0.000000 40 H 4.763441 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801692 10.082835 7.316283 5.416277 42 H 11.087529 12.242287 13.914802 11.558853 9.475863 43 H 9.723422 11.167088 13.133723 11.532099 9.223470 44 H 6.023888 7.103647 9.055051 8.290380 6.096589 45 H 4.826066 5.525829 7.338614 6.660681 4.587166 46 H 5.803146 6.868308 8.444939 6.372306 4.036959 47 H 5.371109 6.958251 8.858603 7.544064 5.157580 48 H 6.700435 8.105747 9.917382 8.081584 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986094 4.529431 0.000000 45 H 4.562596 7.194341 6.082806 1.772397 0.000000 46 H 3.490526 6.393231 6.056354 4.762131 4.403987 47 H 4.891518 6.870276 5.982081 4.903900 4.822649 48 H 3.550612 5.129083 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601162955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000044 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3052 2541. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000140 0.000000566 0.000000267 2 9 0.000000320 0.000001054 0.000000640 3 9 -0.000000321 0.000000478 -0.000000041 4 8 -0.000000109 -0.000000011 -0.000000032 5 7 0.000000657 -0.000000242 0.000000437 6 7 0.000000568 -0.000000461 0.000000297 7 7 0.000001021 -0.000000390 0.000000470 8 7 -0.000000051 -0.000000070 -0.000000131 9 7 -0.000000434 -0.000002057 -0.000001100 10 6 0.000000795 -0.000000721 0.000000304 11 6 0.000000759 -0.000000065 0.000000612 12 6 0.000000475 0.000000218 0.000000356 13 6 0.000000070 0.000000296 0.000000207 14 6 -0.000000149 0.000000533 0.000000131 15 6 -0.000000575 0.000000829 -0.000000095 16 6 -0.000000399 0.000000547 -0.000000010 17 6 -0.000000062 0.000000160 -0.000000008 18 6 -0.000000199 -0.000000118 0.000000001 19 6 -0.000000356 -0.000001712 -0.000000922 20 6 -0.000000207 -0.000000522 -0.000000408 21 6 -0.000000101 -0.000000716 -0.000000349 22 6 -0.000000275 -0.000001081 -0.000000528 23 6 -0.000000282 -0.000001352 -0.000000750 24 6 -0.000000412 -0.000001107 -0.000000799 25 6 -0.000000431 -0.000000700 -0.000000585 26 6 0.000000013 0.000000553 0.000000207 27 6 -0.000000103 0.000000405 0.000000034 28 6 -0.000000194 0.000000684 0.000000070 29 6 -0.000000010 0.000000952 0.000000379 30 6 0.000000141 0.000001121 0.000000558 31 6 0.000000105 0.000000970 0.000000410 32 1 0.000000898 -0.000001032 0.000000251 33 1 0.000000841 0.000000246 0.000000690 34 1 -0.000000151 -0.000000107 -0.000000180 35 1 0.000000011 0.000000882 0.000000328 36 1 -0.000000038 0.000000123 -0.000000007 37 1 0.000000050 -0.000000611 -0.000000192 38 1 -0.000000085 -0.000001274 -0.000000526 39 1 -0.000000564 -0.000001277 -0.000000934 40 1 -0.000000447 -0.000000588 -0.000000571 41 1 -0.000000265 0.000000148 -0.000000114 42 1 -0.000000050 0.000001138 0.000000413 43 1 0.000000253 0.000001395 0.000000720 44 1 0.000000565 0.000000419 0.000000627 45 1 0.000000466 0.000000022 0.000000329 46 1 -0.000000653 0.000000526 -0.000000284 47 1 -0.000000659 0.000000980 -0.000000120 48 1 -0.000000565 0.000000964 -0.000000050 ------------------------------------------------------------------- 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 0.000000156 RMS 0.000000036 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 2.05D-11 DEPred=-1.56D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.63104046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00001 -0.00001 2.57680 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54077 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00001 -0.00001 -0.60481 D19 -2.64493 -0.00000 0.00000 -0.00001 -0.00001 -2.64494 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.112419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976607 6.695389 2 9 0 -1.994764 10.815132 2.800209 3 9 0 2.386994 9.360147 -0.036057 4 8 0 1.081037 8.426396 4.479610 5 7 0 1.111823 11.204077 5.090519 6 7 0 2.122453 10.931595 5.940781 7 7 0 2.691257 12.623072 4.552815 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765523 4.212393 11.970405 10 6 0 3.042677 11.807299 5.578970 11 6 0 1.467961 12.209516 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342842 4.379037 15 6 0 -1.366127 7.118936 3.456153 16 6 0 -1.476022 7.894196 5.808475 17 6 0 -2.183964 7.277352 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980425 4.692460 11.260117 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115390 6.360291 10.059255 22 6 0 0.815459 5.786651 10.908693 23 6 0 2.015180 5.282158 10.387290 24 6 0 2.268706 5.360205 9.011603 25 6 0 1.328072 5.933208 8.170885 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185376 9.289435 1.978297 28 6 0 1.299919 9.719919 0.665793 29 6 0 0.336113 10.505729 0.054414 30 6 0 -0.782375 10.869071 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862250 6.079876 33 1 0 0.813330 12.606009 3.508327 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211513 8.977300 4.142468 36 1 0 -2.733961 7.069996 8.957306 37 1 0 -1.029287 6.766955 10.479607 38 1 0 0.623732 5.734123 11.974938 39 1 0 3.197102 4.969590 8.608865 40 1 0 1.518936 5.987333 7.104956 41 1 0 1.958303 8.675426 2.423414 42 1 0 0.459681 10.823443 -0.974742 43 1 0 -1.569166 11.481952 0.371105 44 1 0 -0.941530 11.084424 4.839190 45 1 0 -0.251352 10.109631 6.148702 46 1 0 -0.485230 6.498885 3.638142 47 1 0 -2.260581 6.517140 3.635746 48 1 0 -1.365659 7.427278 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441368 3.879134 5.595349 2.844234 0.000000 6 N 5.931135 5.179598 6.185630 3.081492 1.348542 7 N 7.626776 5.319686 5.638883 4.495582 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375116 9 N 9.342813 12.683436 13.136014 9.004238 10.161624 10 C 7.211561 5.837954 6.160114 4.060434 2.081023 11 C 6.590679 4.012589 5.246207 3.808519 1.344526 12 C 4.083920 3.009996 5.825409 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806221 5.595040 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973117 5.919709 18 C 2.540641 6.346765 8.770205 4.068424 5.337582 19 C 8.183175 11.567612 12.236953 7.970271 9.162792 20 C 3.979680 7.629904 9.467248 4.744795 6.048232 21 C 4.695256 8.721892 10.824804 6.068992 7.046747 22 C 6.069253 9.946380 11.620119 6.954990 7.955343 23 C 6.759236 10.210644 11.198858 6.757184 7.996309 24 C 6.292592 9.301334 9.893113 5.599200 7.131908 25 C 4.977815 7.982392 8.956514 4.461225 6.108804 26 C 5.260866 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621682 2.346596 2.648073 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945796 5.143128 30 C 6.922456 2.342249 3.607704 4.795986 4.704846 31 C 5.602150 1.352677 4.066154 3.684582 3.675061 32 H 7.998874 6.913072 6.801995 4.783997 3.123128 33 H 6.772048 3.405005 5.057143 4.299328 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240123 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244467 10.599508 6.036869 6.843444 37 H 4.419114 8.734589 11.356708 6.573216 7.301690 38 H 6.765921 10.809663 12.669694 7.977305 8.806466 39 H 7.118197 9.739934 9.729745 5.786016 7.456271 40 H 4.921996 7.361018 7.945028 3.610156 5.606970 41 H 6.555302 4.510771 2.588748 2.249346 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364165 2.554668 4.507664 5.765398 5.434868 44 H 4.146849 2.310685 6.149817 3.359343 2.072134 45 H 3.494247 3.840524 6.765637 2.719265 2.043480 46 H 4.204419 4.648743 5.471402 2.622319 5.176757 47 H 3.462216 4.386515 6.569991 3.940022 5.954566 48 H 4.608832 3.468040 4.877590 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430684 0.000000 9 N 9.176259 11.265621 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952665 0.000000 11 C 2.201441 1.321495 5.663033 11.335720 2.085602 12 C 2.431676 3.599826 3.369524 10.035449 3.470145 13 C 3.293657 4.409069 2.965409 10.001795 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734103 6.925355 3.169179 10.357331 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981947 17 C 6.029072 8.036069 2.305424 7.756024 7.344843 18 C 5.241614 7.365606 1.377540 6.858436 6.547517 19 C 8.243680 10.390675 6.482214 1.162477 9.104956 20 C 5.630085 7.867032 2.461139 5.389752 6.853887 21 C 6.547259 8.798896 3.730688 4.829850 7.727628 22 C 7.270409 9.521158 4.875023 3.508333 8.343539 23 C 7.190209 9.401447 5.085707 2.591207 8.170260 24 C 6.363311 8.532794 4.248313 3.508909 7.344863 25 C 5.530668 7.726771 2.867739 4.831016 6.645513 26 C 4.018179 4.363531 4.421577 11.335378 4.647606 27 C 4.390453 4.473137 5.177655 11.501119 4.770120 28 C 5.474506 5.047084 6.526915 12.814300 5.615484 29 C 6.166173 5.501405 7.202037 13.905314 6.288107 30 C 5.907764 5.408300 6.683562 13.778333 6.195135 31 C 4.902540 4.858824 5.358723 12.559633 5.424320 32 H 2.100207 2.150286 6.356838 9.657829 1.081900 33 H 3.230217 2.148920 6.155735 12.279048 3.145710 34 H 3.253573 5.037693 1.905908 8.155897 4.394447 35 H 5.082958 6.123495 3.320575 10.941019 6.138317 36 H 6.898995 8.925760 3.349424 7.712843 8.199069 37 H 6.919439 9.124879 4.072022 5.633690 8.124173 38 H 8.103761 10.335385 5.833618 3.490922 9.145663 39 H 6.619596 8.676590 4.888206 3.492335 7.480532 40 H 5.115200 7.205609 2.520762 5.645366 6.206643 41 H 4.181999 4.544831 4.920313 10.692509 4.576246 42 H 7.113435 6.226756 8.275374 14.906757 7.112733 43 H 6.704643 6.077833 7.445167 14.691805 6.963964 44 H 3.259579 3.955577 4.080087 10.965190 4.116275 45 H 2.520676 4.186071 2.760387 9.208959 3.749306 46 H 5.634809 6.959336 2.985567 9.629306 6.662746 47 H 6.634123 7.914804 3.468625 10.540034 7.738633 48 H 6.076927 6.932235 4.175812 11.318467 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206951 4.782690 4.811628 3.912249 4.669273 18 C 6.669370 4.379719 4.263889 3.667465 4.342959 19 C 10.374380 8.959088 8.918764 8.913598 9.256465 20 C 7.386077 5.359537 5.276006 4.929745 5.473944 21 C 8.379320 6.405347 6.522843 6.142215 6.763197 22 C 9.258776 7.483812 7.588427 7.339774 7.878747 23 C 9.256607 7.670930 7.620008 7.537296 7.927650 24 C 8.367694 6.824725 6.587849 6.593390 6.867908 25 C 7.390067 5.626433 5.332693 5.231830 5.558179 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582616 2.532694 3.619726 3.661324 28 C 4.385305 4.722784 3.806957 4.766754 4.653925 29 C 4.687410 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108405 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211550 6.628214 7.627509 33 H 1.081162 2.855930 3.585425 4.860583 5.904298 34 H 4.396943 2.661719 1.921873 2.470147 3.062148 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125461 5.740519 5.870914 4.948538 5.668867 37 H 8.625101 6.561815 6.816842 6.309128 7.040331 38 H 10.098467 8.346827 8.551286 8.271045 8.857027 39 H 8.614815 7.279908 6.928064 7.069141 7.210629 40 H 6.836953 5.136342 4.614036 4.607221 4.787262 41 H 4.018385 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057209 43 H 4.997029 5.073687 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188455 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175739 46 H 6.068608 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229990 6.544777 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958928 12.719613 9.088174 31 C 4.527883 6.852952 6.606900 11.479988 7.760443 32 H 6.768055 7.946499 7.060653 8.903956 7.156896 33 H 5.721276 7.616418 7.214050 11.287640 8.079035 34 H 2.423391 4.170880 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330359 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746592 6.893157 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515034 8.776671 8.662088 13.614938 9.866107 44 H 3.376796 5.133229 5.001456 9.872549 6.121828 45 H 2.554158 3.920929 3.532027 8.118909 4.475619 46 H 2.763857 4.791736 4.182525 8.565537 5.078162 47 H 2.689343 4.480398 4.393031 9.430197 5.579029 48 H 3.434342 5.703700 5.399233 10.233815 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021979 7.912638 6.702633 27 C 8.693316 9.599911 9.351898 8.128950 7.045053 28 C 10.076076 10.982818 10.710407 9.465632 8.406330 29 C 10.839065 11.845456 11.699285 10.509165 9.368513 30 C 10.323061 11.429474 11.446218 10.350768 9.121004 31 C 8.969708 10.100028 10.178275 9.135246 7.873613 32 H 7.940021 8.388805 8.111176 7.339564 6.831206 33 H 9.098691 10.063254 10.119456 9.214437 8.156635 34 H 5.101077 5.995405 5.840151 4.722246 3.528096 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656837 7.381820 6.399248 42 H 11.916355 12.911695 12.736608 11.525911 10.407257 43 H 11.054642 12.213257 12.312958 11.263358 10.000956 44 H 7.088654 8.245743 8.555106 7.776974 6.541125 45 H 5.419267 6.517956 6.812289 6.091300 4.901665 46 H 6.433247 7.420241 7.299552 6.144496 4.914653 47 H 6.774061 7.930409 8.086448 7.124097 5.812649 48 H 7.825996 8.928265 8.927691 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600425 6.418148 7.181284 7.195009 33 H 3.148036 3.671386 4.079986 4.070433 3.593771 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335458 9.140016 10.509811 11.159184 10.518725 38 H 10.049605 10.624900 12.010018 12.843279 12.381189 39 H 8.134120 8.165324 9.447609 10.583606 10.567273 40 H 5.881384 6.107190 7.446005 8.457252 8.301762 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723068 5.635208 5.956307 5.402182 48 H 2.662845 3.187459 3.923791 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462255 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025815 4.972419 0.000000 35 H 2.829447 7.117592 4.766481 3.474616 0.000000 36 H 7.850859 8.751704 8.539444 5.213479 5.205135 37 H 9.141948 8.403212 9.278391 5.631135 6.814882 38 H 11.035679 9.149059 10.906066 7.020043 8.938926 39 H 9.429256 7.385748 9.487505 5.010197 8.078586 40 H 7.113790 6.459211 7.565745 2.740094 5.624277 41 H 3.368893 5.262540 4.235267 3.170663 4.520358 42 H 3.389605 7.961220 4.837408 6.929718 6.060475 43 H 2.135752 7.984420 4.096578 6.552621 4.572643 44 H 2.806450 5.153990 2.676930 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024794 46 H 4.246086 7.405779 6.245004 2.639539 3.062179 47 H 4.424392 8.587175 6.821986 3.871031 2.512282 48 H 3.062547 7.870448 5.725241 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082854 7.316259 5.416246 42 H 11.087529 12.242313 13.914823 11.558831 9.475838 43 H 9.723423 11.167116 13.133745 11.532079 9.223446 44 H 6.023896 7.103699 9.055090 8.290350 6.096550 45 H 4.826074 5.525885 7.338655 6.660649 4.587121 46 H 5.803143 6.868296 8.444928 6.372314 4.036975 47 H 5.371102 6.958227 8.858583 7.544078 5.157602 48 H 6.700431 8.105741 9.917376 8.081588 5.697148 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393228 6.056352 4.762131 4.403986 47 H 4.891516 6.870275 5.982081 4.903902 4.822648 48 H 3.550611 5.129081 4.542023 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600792366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000033 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 0.000000665 0.000000145 2 9 0.000000315 0.000001068 0.000000631 3 9 -0.000000315 0.000000497 -0.000000056 4 8 -0.000000124 0.000000019 -0.000000157 5 7 0.000000457 0.000000042 0.000000257 6 7 0.000000843 -0.000000699 0.000000415 7 7 0.000000704 -0.000000565 0.000000601 8 7 -0.000000314 0.000000025 0.000000100 9 7 -0.000000461 -0.000002022 -0.000001129 10 6 0.000000875 -0.000000542 0.000000236 11 6 0.000001054 0.000000061 0.000000505 12 6 0.000000367 0.000000057 0.000000404 13 6 0.000000039 0.000000369 0.000000090 14 6 -0.000000143 0.000000687 0.000000089 15 6 -0.000000519 0.000000760 -0.000000100 16 6 0.000000087 0.000000255 0.000000133 17 6 0.000000057 0.000000138 0.000000036 18 6 0.000000027 -0.000000136 -0.000000415 19 6 -0.000000292 -0.000001796 -0.000000850 20 6 -0.000000273 -0.000000501 -0.000000390 21 6 -0.000000074 -0.000000723 -0.000000401 22 6 -0.000000116 -0.000001104 -0.000000516 23 6 -0.000000456 -0.000001236 -0.000000839 24 6 -0.000000488 -0.000001131 -0.000000825 25 6 -0.000000381 -0.000000771 -0.000000515 26 6 0.000000041 0.000000568 0.000000218 27 6 -0.000000208 0.000000446 0.000000094 28 6 -0.000000127 0.000000575 0.000000191 29 6 -0.000000032 0.000001007 0.000000327 30 6 0.000000103 0.000001139 0.000000538 31 6 0.000000204 0.000000862 0.000000539 32 1 0.000000862 -0.000001041 0.000000265 33 1 0.000000824 0.000000199 0.000000741 34 1 -0.000000163 -0.000000145 -0.000000109 35 1 -0.000000033 0.000000867 0.000000331 36 1 -0.000000047 0.000000126 0.000000086 37 1 0.000000033 -0.000000536 -0.000000176 38 1 -0.000000049 -0.000001243 -0.000000530 39 1 -0.000000592 -0.000001304 -0.000000906 40 1 -0.000000493 -0.000000609 -0.000000559 41 1 -0.000000247 0.000000151 -0.000000143 42 1 -0.000000043 0.000001144 0.000000391 43 1 0.000000239 0.000001406 0.000000717 44 1 0.000000593 0.000000445 0.000000567 45 1 0.000000459 0.000000022 0.000000392 46 1 -0.000000696 0.000000540 -0.000000291 47 1 -0.000000691 0.000000973 -0.000000111 48 1 -0.000000568 0.000000987 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 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 0.000000259 RMS 0.000000049 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= -8.37D-11 DEPred=-1.11D-11 R= 7.52D+00 Trust test= 7.52D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.90609390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.503784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976603 6.695384 2 9 0 -1.994763 10.815126 2.800209 3 9 0 2.387004 9.360163 -0.036052 4 8 0 1.081040 8.426393 4.479609 5 7 0 1.111815 11.204079 5.090521 6 7 0 2.122454 10.931596 5.940771 7 7 0 2.691231 12.623096 4.552823 8 7 0 -0.489713 7.380863 6.490451 9 7 0 3.765516 4.212384 11.970407 10 6 0 3.042666 11.807312 5.578965 11 6 0 1.467938 12.209531 4.271990 12 6 0 -0.110356 10.433923 5.116191 13 6 0 -0.055255 9.193680 4.184244 14 6 0 -1.352893 8.342834 4.379032 15 6 0 -1.366117 7.118929 3.456147 16 6 0 -1.476020 7.894187 5.808470 17 6 0 -2.183961 7.277352 8.050512 18 6 0 -0.864688 7.031795 7.769184 19 6 0 2.980420 4.692454 11.260118 20 6 0 0.122881 6.437196 8.679383 21 6 0 -0.115368 6.360338 10.059259 22 6 0 0.815479 5.786697 10.908699 23 6 0 2.015176 5.282153 10.387290 24 6 0 2.268682 5.360151 9.011596 25 6 0 1.328051 5.933156 8.170877 26 6 0 0.068981 9.646648 2.734865 27 6 0 1.185382 9.289441 1.978300 28 6 0 1.299926 9.719929 0.665798 29 6 0 0.336119 10.505738 0.054419 30 6 0 -0.782371 10.869074 0.796881 31 6 0 -0.895016 10.438602 2.108457 32 1 0 4.000052 11.862266 6.079865 33 1 0 0.813297 12.606029 3.508349 34 1 0 0.898012 7.979852 5.329452 35 1 0 -2.211511 8.977290 4.142462 36 1 0 -2.733956 7.069997 8.957305 37 1 0 -1.029245 6.767044 10.479614 38 1 0 0.623770 5.734208 11.974949 39 1 0 3.197060 4.969497 8.608855 40 1 0 1.518897 5.987245 7.104944 41 1 0 1.958310 8.675433 2.423416 42 1 0 0.459689 10.823455 -0.974737 43 1 0 -1.569163 11.481954 0.371108 44 1 0 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6.333823 9.519682 4.973115 5.919702 18 C 2.540641 6.346761 8.770206 4.068423 5.337580 19 C 8.183174 11.567611 12.236957 7.970273 9.162799 20 C 3.979680 7.629900 9.467249 4.744795 6.048231 21 C 4.695257 8.721873 10.824792 6.068976 7.046713 22 C 6.069254 9.946364 11.620108 6.954977 7.955315 23 C 6.759235 10.210642 11.198861 6.757185 7.996314 24 C 6.292590 9.301346 9.893130 5.599218 7.131947 25 C 4.977813 7.982406 8.956531 4.461245 6.108845 26 C 5.260863 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621681 2.346596 2.648072 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835365 3.614983 2.350884 4.945795 5.143123 30 C 6.922453 2.342249 3.607704 4.795986 4.704840 31 C 5.602146 1.352677 4.066154 3.684582 3.675055 32 H 7.998876 6.913064 6.801976 4.784001 3.123128 33 H 6.772032 3.404995 5.057171 4.299347 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240129 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447727 7.244462 10.599508 6.036867 6.843436 37 H 4.419115 8.734555 11.356683 6.573187 7.301625 38 H 6.765923 10.809639 12.669676 7.977284 8.806419 39 H 7.118194 9.739957 9.729776 5.786047 7.456335 40 H 4.921992 7.361045 7.945062 3.610200 5.607047 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112078 43 H 7.364161 2.554668 4.507664 5.765397 5.434861 44 H 4.146834 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840527 6.765635 2.719264 2.043480 46 H 4.204423 4.648746 5.471408 2.622319 5.176760 47 H 3.462224 4.386516 6.569994 3.940021 5.954567 48 H 4.608836 3.468043 4.877592 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176271 11.265643 7.627329 0.000000 10 C 1.320823 1.357194 5.736023 9.952687 0.000000 11 C 2.201441 1.321495 5.663038 11.335734 2.085602 12 C 2.431677 3.599826 3.369522 10.035448 3.470145 13 C 3.293654 4.409074 2.965408 10.001796 4.286425 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925362 3.169178 10.357330 6.776774 16 C 4.710878 6.426913 1.304377 8.888128 5.981952 17 C 6.029072 8.036063 2.305424 7.756022 7.344843 18 C 5.241618 7.365608 1.377539 6.858435 6.547522 19 C 8.243692 10.390694 6.482214 1.162477 9.104976 20 C 5.630091 7.867038 2.461139 5.389751 6.853896 21 C 6.547227 8.798862 3.730683 4.829850 7.727596 22 C 7.270383 9.521131 4.875019 3.508333 8.343514 23 C 7.190218 9.401462 5.085707 2.591207 8.170277 24 C 6.363359 8.532852 4.248316 3.508909 7.344923 25 C 5.530718 7.726828 2.867744 4.831016 6.645572 26 C 4.018169 4.363532 4.421577 11.335379 4.647600 27 C 4.390439 4.473143 5.177655 11.501121 4.770112 28 C 5.474490 5.047086 6.526915 12.814303 5.615472 29 C 6.166157 5.501400 7.202038 13.905317 6.288092 30 C 5.907752 5.408291 6.683562 13.778334 6.195122 31 C 4.902531 4.858818 5.358722 12.559634 5.424310 32 H 2.100207 2.150286 6.356850 9.657856 1.081900 33 H 3.230217 2.148920 6.155739 12.279059 3.145710 34 H 3.253576 5.037707 1.905909 8.155898 4.394456 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.898996 8.925751 3.349423 7.712838 8.199068 37 H 6.919377 9.124808 4.072013 5.633692 8.124107 38 H 8.103714 10.335333 5.833613 3.490922 9.145614 39 H 6.619672 8.676683 4.888212 3.492334 7.480627 40 H 5.115288 7.205706 2.520771 5.645366 6.206743 41 H 4.181985 4.544842 4.920315 10.692513 4.576241 42 H 7.113419 6.226749 8.275374 14.906760 7.112718 43 H 6.704631 6.077821 7.445167 14.691806 6.963950 44 H 3.259580 3.955573 4.080082 10.965186 4.116275 45 H 2.520680 4.186070 2.760385 9.208954 3.749308 46 H 5.634808 6.959348 2.985565 9.629305 6.662751 47 H 6.634123 7.914809 3.468626 10.540034 7.738636 48 H 6.076921 6.932239 4.175811 11.318465 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965560 2.519001 1.503242 2.479219 17 C 7.206940 4.782679 4.811624 3.912249 4.669277 18 C 6.669368 4.379711 4.263886 3.667465 4.342961 19 C 10.374392 8.959086 8.918764 8.913598 9.256464 20 C 7.386079 5.359531 5.276004 4.929745 5.473945 21 C 8.379284 6.405314 6.522824 6.142209 6.763203 22 C 9.258748 7.483785 7.588412 7.339770 7.878752 23 C 9.256616 7.670926 7.620007 7.537295 7.927650 24 C 8.367740 6.824746 6.587864 6.593394 6.867902 25 C 7.390114 5.626458 5.332710 5.231835 5.558172 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723946 3.582616 2.532694 3.619727 3.661326 28 C 4.385313 4.722784 3.806957 4.766755 4.653928 29 C 4.687412 5.081932 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634226 31 C 3.660685 3.108404 2.562015 3.123685 3.613646 32 H 3.130592 4.456937 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585435 4.860586 5.904307 34 H 4.396956 2.661720 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125448 5.740509 5.870910 4.948539 5.668872 37 H 8.625032 6.561758 6.816810 6.309117 7.040340 38 H 10.098416 8.346785 8.551263 8.271038 8.857036 39 H 8.614891 7.279948 6.928091 7.069149 7.210619 40 H 6.837037 5.136395 4.614072 4.607230 4.787247 41 H 4.018400 3.823964 2.724617 3.859938 3.813274 42 H 5.519593 6.129933 5.434742 6.172663 6.057212 43 H 4.997022 5.073686 4.697672 5.095518 5.347400 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068620 4.220158 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594641 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025732 2.501355 3.715885 1.402400 22 C 5.975350 4.403172 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798545 24 C 5.541131 4.942202 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716595 1.401809 26 C 3.860725 6.240626 5.749223 10.281073 6.755797 27 C 4.868264 7.229988 6.544776 10.512212 7.359941 28 C 6.122605 8.522773 7.897450 11.846485 8.739527 29 C 6.573671 8.983918 8.545632 12.897841 9.538790 30 C 5.869168 8.214626 7.958926 12.719614 9.088172 31 C 4.527882 6.852948 6.606897 11.479988 7.760441 32 H 6.768062 7.946503 7.060662 8.903982 7.156909 33 H 5.721274 7.616403 7.214044 11.287649 8.079033 34 H 2.423391 4.170879 3.155665 7.093393 3.768642 35 H 2.118878 4.261854 4.330357 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603768 2.939250 37 H 4.825934 2.737576 2.728296 4.581542 2.162642 38 H 6.862950 5.066147 4.646256 2.673954 3.406733 39 H 6.183335 5.881609 4.632052 2.674488 3.407299 40 H 3.779788 4.033563 2.685847 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746596 6.893158 42 H 7.638028 10.050813 9.622204 13.915277 10.609182 43 H 6.515033 8.776667 8.662085 13.614939 9.866105 44 H 3.376789 5.133214 5.001445 9.872544 6.121818 45 H 2.554157 3.920918 3.532018 8.118903 4.475611 46 H 2.763857 4.791740 4.182526 8.565536 5.078163 47 H 2.689345 4.480407 4.393035 9.430198 5.579033 48 H 3.434342 5.703704 5.399234 10.233814 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029979 9.070173 9.021979 7.912654 6.702649 27 C 8.693302 9.599899 9.351900 8.128967 7.045070 28 C 10.076062 10.982806 10.710409 9.465648 8.406347 29 C 10.839050 11.845443 11.699286 10.509181 9.368529 30 C 10.323044 11.429460 11.446218 10.350783 9.121019 31 C 8.969690 10.100013 10.178274 9.135260 7.873628 32 H 7.939992 8.388783 8.111198 7.339631 6.831271 33 H 9.098653 10.063223 10.119462 9.214478 8.156677 34 H 5.101063 5.995393 5.840151 4.722262 3.528115 35 H 6.800789 8.069976 8.397428 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287050 4.290778 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036088 8.656839 7.381838 6.399267 42 H 11.916340 12.911683 12.736609 11.525926 10.407273 43 H 11.054625 12.213242 12.312957 11.263372 10.000970 44 H 7.088617 8.245712 8.555099 7.776991 6.541145 45 H 5.419229 6.517925 6.812283 6.091319 4.901688 46 H 6.433255 7.420247 7.299551 6.144487 4.914643 47 H 6.774077 7.930423 8.086449 7.124086 5.812636 48 H 7.825999 8.928268 8.927690 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617055 5.600413 6.418131 7.181265 7.194993 33 H 3.148050 3.671410 4.080010 4.070449 3.593776 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306242 9.593928 10.024523 9.210548 37 H 8.335427 9.139989 10.509784 11.159155 10.518694 38 H 10.049583 10.624880 12.009998 12.843258 12.381167 39 H 8.134148 8.165354 9.447638 10.583634 10.567299 40 H 5.881418 6.107226 7.446038 8.457283 8.301792 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732518 5.438067 5.221078 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462244 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025824 4.972434 0.000000 35 H 2.829447 7.117593 4.766477 3.474617 0.000000 36 H 7.850855 8.751707 8.539425 5.213478 5.205135 37 H 9.141916 8.403148 9.278320 5.631109 6.814868 38 H 11.035656 9.149010 10.906014 7.020025 8.938917 39 H 9.429282 7.385854 9.487576 5.010223 8.078595 40 H 7.113820 6.459317 7.565822 2.740137 5.624287 41 H 3.368892 5.262531 4.235295 3.170663 4.520359 42 H 3.389605 7.961200 4.837423 6.929718 6.060475 43 H 2.135752 7.984403 4.096576 6.552621 4.572643 44 H 2.806452 5.153990 2.676922 3.641784 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024799 46 H 4.246090 7.405783 6.245020 2.639537 3.062179 47 H 4.424393 8.587178 6.821991 3.871030 2.512281 48 H 3.062550 7.870445 5.725252 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305484 0.000000 40 H 4.763439 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801690 10.082836 7.316290 5.416284 42 H 11.087528 12.242285 13.914802 11.558860 9.475868 43 H 9.723419 11.167084 13.133722 11.532104 9.223474 44 H 6.023880 7.103638 9.055045 8.290386 6.096595 45 H 4.826063 5.525822 7.338610 6.660686 4.587172 46 H 5.803147 6.868308 8.444938 6.372300 4.036954 47 H 5.371112 6.958252 8.858603 7.544058 5.157573 48 H 6.700436 8.105747 9.917381 8.081580 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490527 6.393233 6.056357 4.762130 4.403986 47 H 4.891518 6.870277 5.982082 4.903899 4.822650 48 H 3.550611 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599579902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000032 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2249 200. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000240 0.000000514 0.000000311 2 9 0.000000320 0.000001058 0.000000651 3 9 -0.000000326 0.000000479 -0.000000031 4 8 -0.000000089 -0.000000041 -0.000000017 5 7 0.000000738 -0.000000325 0.000000560 6 7 0.000000469 -0.000000350 0.000000147 7 7 0.000001202 -0.000000317 0.000000480 8 7 -0.000000055 0.000000002 -0.000000351 9 7 -0.000000464 -0.000002036 -0.000001127 10 6 0.000000786 -0.000000810 0.000000389 11 6 0.000000569 -0.000000184 0.000000618 12 6 0.000000541 0.000000291 0.000000362 13 6 0.000000036 0.000000310 0.000000245 14 6 -0.000000168 0.000000533 0.000000162 15 6 -0.000000572 0.000000830 -0.000000074 16 6 -0.000000368 0.000000521 -0.000000024 17 6 -0.000000198 0.000000162 0.000000039 18 6 -0.000000311 -0.000000077 0.000000045 19 6 -0.000000378 -0.000001699 -0.000000945 20 6 -0.000000149 -0.000000574 -0.000000319 21 6 -0.000000116 -0.000000723 -0.000000327 22 6 -0.000000285 -0.000001081 -0.000000539 23 6 -0.000000246 -0.000001373 -0.000000703 24 6 -0.000000382 -0.000001123 -0.000000775 25 6 -0.000000440 -0.000000682 -0.000000616 26 6 -0.000000007 0.000000547 0.000000251 27 6 -0.000000065 0.000000386 0.000000016 28 6 -0.000000216 0.000000704 0.000000031 29 6 -0.000000014 0.000000951 0.000000406 30 6 0.000000175 0.000001107 0.000000535 31 6 0.000000074 0.000000988 0.000000375 32 1 0.000000914 -0.000001019 0.000000250 33 1 0.000000809 0.000000287 0.000000631 34 1 -0.000000124 -0.000000101 -0.000000192 35 1 0.000000006 0.000000881 0.000000327 36 1 -0.000000011 0.000000135 -0.000000043 37 1 0.000000074 -0.000000621 -0.000000197 38 1 -0.000000078 -0.000001278 -0.000000524 39 1 -0.000000552 -0.000001275 -0.000000933 40 1 -0.000000441 -0.000000582 -0.000000585 41 1 -0.000000261 0.000000141 -0.000000105 42 1 -0.000000052 0.000001134 0.000000426 43 1 0.000000259 0.000001390 0.000000726 44 1 0.000000564 0.000000424 0.000000620 45 1 0.000000466 0.000000015 0.000000288 46 1 -0.000000657 0.000000529 -0.000000287 47 1 -0.000000656 0.000000984 -0.000000120 48 1 -0.000000565 0.000000970 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000240 RMS 0.000000053 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= 6.96D-11 DEPred=-1.50D-11 R=-4.63D+00 Trust test=-4.63D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.67577855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 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0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000031 0.000004 NO Predicted change in Energy=-1.811745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976604 6.695388 2 9 0 -1.994764 10.815134 2.800209 3 9 0 2.386992 9.360145 -0.036058 4 8 0 1.081035 8.426396 4.479610 5 7 0 1.111824 11.204076 5.090520 6 7 0 2.122452 10.931593 5.940785 7 7 0 2.691262 12.623066 4.552817 8 7 0 -0.489716 7.380873 6.490455 9 7 0 3.765526 4.212399 11.970405 10 6 0 3.042678 11.807294 5.578974 11 6 0 1.467966 12.209512 4.271977 12 6 0 -0.110353 10.433931 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352898 8.342843 4.379037 15 6 0 -1.366129 7.118937 3.456152 16 6 0 -1.476023 7.894196 5.808475 17 6 0 -2.183965 7.277350 8.050513 18 6 0 -0.864691 7.031797 7.769187 19 6 0 2.980428 4.692465 11.260117 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115392 6.360288 10.059254 22 6 0 0.815458 5.786650 10.908692 23 6 0 2.015181 5.282161 10.387289 24 6 0 2.268709 5.360212 9.011603 25 6 0 1.328074 5.933213 8.170885 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869071 0.796877 31 6 0 -0.895019 10.438604 2.108455 32 1 0 4.000059 11.862244 6.079882 33 1 0 0.813337 12.606005 3.508324 34 1 0 0.898008 7.979858 5.329454 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733962 7.069992 8.957305 37 1 0 -1.029290 6.766948 10.479606 38 1 0 0.623730 5.734119 11.974936 39 1 0 3.197107 4.969601 8.608865 40 1 0 1.518940 5.987341 7.104957 41 1 0 1.958301 8.675424 2.423414 42 1 0 0.459680 10.823442 -0.974742 43 1 0 -1.569166 11.481953 0.371105 44 1 0 -0.941529 11.084426 4.839190 45 1 0 -0.251353 10.109631 6.148702 46 1 0 -0.485232 6.498886 3.638141 47 1 0 -2.260583 6.517142 3.635746 48 1 0 -1.365662 7.427280 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441370 3.879135 5.595350 2.844233 0.000000 6 N 5.931135 5.179599 6.185635 3.081492 1.348542 7 N 7.626778 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757513 4.375114 9 N 9.342813 12.683435 13.136011 9.004236 10.161618 10 C 7.211562 5.837957 6.160117 4.060432 2.081023 11 C 6.590682 4.012592 5.246205 3.808515 1.344526 12 C 4.083922 3.009996 5.825409 2.419676 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262360 17 C 1.713050 6.333831 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770205 4.068424 5.337581 19 C 8.183175 11.567611 12.236951 7.970270 9.162787 20 C 3.979680 7.629904 9.467247 4.744795 6.048229 21 C 4.695256 8.721893 10.824804 6.068992 7.046747 22 C 6.069253 9.946381 11.620118 6.954990 7.955342 23 C 6.759236 10.210643 11.198856 6.757183 7.996305 24 C 6.292593 9.301332 9.893110 5.599197 7.131901 25 C 4.977815 7.982391 8.956511 4.461222 6.108797 26 C 5.260866 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648073 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945796 5.143130 30 C 6.922457 2.342249 3.607704 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998874 6.913075 6.802000 4.783996 3.123128 33 H 6.772053 3.405008 5.057138 4.299324 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240122 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734591 11.356709 6.573217 7.301692 38 H 6.765921 10.809664 12.669694 7.977305 8.806466 39 H 7.118197 9.739931 9.729741 5.786012 7.456261 40 H 4.921997 7.361015 7.945024 3.610151 5.606961 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765398 5.434869 44 H 4.146854 2.310685 6.149816 3.359343 2.072134 45 H 3.494249 3.840523 6.765637 2.719266 2.043479 46 H 4.204418 4.648743 5.471400 2.622320 5.176756 47 H 3.462214 4.386515 6.569990 3.940022 5.954565 48 H 4.608831 3.468039 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430681 0.000000 9 N 9.176251 11.265611 7.627330 0.000000 10 C 1.320823 1.357194 5.736010 9.952654 0.000000 11 C 2.201441 1.321496 5.663031 11.335712 2.085602 12 C 2.431676 3.599826 3.369524 10.035447 3.470145 13 C 3.293658 4.409068 2.965408 10.001794 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169180 10.357333 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036069 2.305424 7.756025 7.344842 18 C 5.241611 7.365604 1.377540 6.858436 6.547513 19 C 8.243673 10.390665 6.482215 1.162477 9.104946 20 C 5.630080 7.867027 2.461139 5.389752 6.853882 21 C 6.547256 8.798894 3.730689 4.829850 7.727625 22 C 7.270405 9.521155 4.875023 3.508333 8.343534 23 C 7.190202 9.401439 5.085707 2.591207 8.170251 24 C 6.363302 8.532783 4.248313 3.508910 7.344851 25 C 5.530659 7.726761 2.867739 4.831017 6.645502 26 C 4.018181 4.363531 4.421576 11.335376 4.647608 27 C 4.390456 4.473136 5.177654 11.501117 4.770122 28 C 5.474510 5.047085 6.526914 12.814298 5.615487 29 C 6.166176 5.501407 7.202037 13.905312 6.288110 30 C 5.907767 5.408302 6.683562 13.778331 6.195139 31 C 4.902542 4.858827 5.358723 12.559632 5.424323 32 H 2.100207 2.150286 6.356834 9.657815 1.081900 33 H 3.230217 2.148920 6.155734 12.279041 3.145710 34 H 3.253572 5.037689 1.905908 8.155896 4.394444 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898994 8.925761 3.349424 7.712843 8.199068 37 H 6.919440 9.124881 4.072023 5.633690 8.124174 38 H 8.103758 10.335383 5.833618 3.490922 9.145660 39 H 6.619584 8.676574 4.888206 3.492335 7.480517 40 H 5.115189 7.205595 2.520762 5.645366 6.206630 41 H 4.182002 4.544828 4.920312 10.692507 4.576247 42 H 7.113439 6.226758 8.275374 14.906755 7.112738 43 H 6.704645 6.077837 7.445167 14.691804 6.963968 44 H 3.259578 3.955578 4.080088 10.965188 4.116276 45 H 2.520675 4.186071 2.760387 9.208958 3.749305 46 H 5.634810 6.959334 2.985568 9.629309 6.662746 47 H 6.634123 7.914803 3.468626 10.540037 7.738632 48 H 6.076928 6.932234 4.175813 11.318469 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811629 3.912249 4.669272 18 C 6.669369 4.379719 4.263889 3.667465 4.342960 19 C 10.374373 8.959086 8.918763 8.913598 9.256467 20 C 7.386074 5.359537 5.276005 4.929745 5.473944 21 C 8.379320 6.405349 6.522843 6.142215 6.763197 22 C 9.258774 7.483813 7.588427 7.339775 7.878747 23 C 9.256601 7.670928 7.620006 7.537296 7.927652 24 C 8.367685 6.824721 6.587846 6.593390 6.867910 25 C 7.390059 5.626430 5.332690 5.231830 5.558181 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108405 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396940 2.661719 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668866 37 H 8.625105 6.561818 6.816844 6.309129 7.040330 38 H 10.098466 8.346828 8.551286 8.271045 8.857028 39 H 8.614803 7.279903 6.928061 7.069141 7.210632 40 H 6.836942 5.136337 4.614032 4.607220 4.787265 41 H 4.018381 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073687 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281071 6.755797 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122605 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983920 8.545633 12.897837 9.538790 30 C 5.869169 8.214630 7.958929 12.719612 9.088174 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768054 7.946496 7.060648 8.903943 7.156889 33 H 5.721277 7.616421 7.214050 11.287634 8.079033 34 H 2.423391 4.170880 3.155665 7.093390 3.768642 35 H 2.118878 4.261855 4.330359 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776672 8.662089 13.614937 9.866107 44 H 3.376798 5.133233 5.001458 9.872548 6.121828 45 H 2.554158 3.920931 3.532027 8.118908 4.475619 46 H 2.763857 4.791736 4.182526 8.565540 5.078164 47 H 2.689343 4.480397 4.393031 9.430200 5.579030 48 H 3.434342 5.703699 5.399234 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021977 7.912636 6.702630 27 C 8.693316 9.599911 9.351897 8.128948 7.045050 28 C 10.076076 10.982818 10.710405 9.465629 8.406327 29 C 10.839066 11.845456 11.699284 10.509163 9.368510 30 C 10.323062 11.429474 11.446217 10.350766 9.121002 31 C 8.969709 10.100029 10.178274 9.135244 7.873611 32 H 7.940016 8.388798 8.111165 7.339549 6.831194 33 H 9.098692 10.063253 10.119451 9.214429 8.156628 34 H 5.101078 5.995405 5.840149 4.722244 3.528094 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656835 7.381817 6.399245 42 H 11.916355 12.911695 12.736607 11.525908 10.407255 43 H 11.054643 12.213257 12.312957 11.263356 10.000954 44 H 7.088656 8.245744 8.555105 7.776971 6.541123 45 H 5.419269 6.517957 6.812288 6.091297 4.901662 46 H 6.433248 7.420242 7.299554 6.144499 4.914655 47 H 6.774061 7.930410 8.086450 7.124101 5.812652 48 H 7.825996 8.928265 8.927693 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418153 7.181289 7.195013 33 H 3.148033 3.671381 4.079981 4.070430 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335460 9.140018 10.509812 11.159185 10.518726 38 H 10.049606 10.624900 12.010019 12.843280 12.381190 39 H 8.134117 8.165320 9.447605 10.583602 10.567269 40 H 5.881380 6.107186 7.446001 8.457249 8.301759 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732511 5.438059 5.221072 47 H 4.004028 4.723068 5.635207 5.956307 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025812 4.972416 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539448 5.213479 5.205135 37 H 9.141950 8.403211 9.278396 5.631136 6.814883 38 H 11.035680 9.149054 10.906067 7.020044 8.938926 39 H 9.429253 7.385731 9.487494 5.010194 8.078586 40 H 7.113787 6.459196 7.565735 2.740089 5.624277 41 H 3.368893 5.262543 4.235261 3.170663 4.520358 42 H 3.389605 7.961226 4.837405 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599010 3.786429 2.555021 3.024793 46 H 4.246085 7.405778 6.245001 2.639540 3.062179 47 H 4.424392 8.587175 6.821985 3.871031 2.512282 48 H 3.062546 7.870449 5.725239 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082854 7.316254 5.416242 42 H 11.087529 12.242315 13.914823 11.558828 9.475835 43 H 9.723424 11.167118 13.133746 11.532076 9.223444 44 H 6.023900 7.103704 9.055093 8.290346 6.096546 45 H 4.826076 5.525889 7.338657 6.660645 4.587116 46 H 5.803142 6.868297 8.444929 6.372318 4.036979 47 H 5.371101 6.958226 8.858583 7.544082 5.157607 48 H 6.700430 8.105741 9.917376 8.081591 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056351 4.762132 4.403986 47 H 4.891515 6.870274 5.982081 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601694697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000032 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000181 0.000000653 0.000000138 2 9 0.000000309 0.000001068 0.000000632 3 9 -0.000000320 0.000000498 -0.000000056 4 8 -0.000000169 0.000000034 -0.000000153 5 7 0.000000657 0.000000096 0.000000325 6 7 0.000000749 -0.000000674 0.000000286 7 7 0.000000701 -0.000000406 0.000000458 8 7 -0.000000251 0.000000051 0.000000008 9 7 -0.000000437 -0.000002038 -0.000001107 10 6 0.000000833 -0.000000729 0.000000417 11 6 0.000000900 -0.000000049 0.000000509 12 6 0.000000390 0.000000099 0.000000429 13 6 0.000000083 0.000000343 0.000000101 14 6 -0.000000134 0.000000667 0.000000126 15 6 -0.000000515 0.000000742 -0.000000112 16 6 0.000000000 0.000000319 0.000000088 17 6 0.000000038 0.000000179 -0.000000035 18 6 -0.000000082 -0.000000199 -0.000000227 19 6 -0.000000424 -0.000001721 -0.000000970 20 6 -0.000000239 -0.000000502 -0.000000361 21 6 -0.000000066 -0.000000734 -0.000000359 22 6 -0.000000034 -0.000001140 -0.000000564 23 6 -0.000000426 -0.000001252 -0.000000797 24 6 -0.000000493 -0.000001136 -0.000000732 25 6 -0.000000307 -0.000000807 -0.000000516 26 6 0.000000043 0.000000570 0.000000212 27 6 -0.000000211 0.000000454 0.000000089 28 6 -0.000000114 0.000000566 0.000000208 29 6 -0.000000046 0.000001012 0.000000324 30 6 0.000000105 0.000001143 0.000000526 31 6 0.000000228 0.000000856 0.000000543 32 1 0.000000904 -0.000001014 0.000000262 33 1 0.000000868 0.000000192 0.000000763 34 1 -0.000000174 -0.000000116 -0.000000131 35 1 -0.000000026 0.000000861 0.000000331 36 1 -0.000000023 0.000000120 0.000000089 37 1 0.000000015 -0.000000535 -0.000000185 38 1 -0.000000058 -0.000001248 -0.000000553 39 1 -0.000000610 -0.000001285 -0.000000907 40 1 -0.000000500 -0.000000597 -0.000000581 41 1 -0.000000253 0.000000157 -0.000000150 42 1 -0.000000042 0.000001143 0.000000388 43 1 0.000000236 0.000001407 0.000000718 44 1 0.000000587 0.000000425 0.000000558 45 1 0.000000452 0.000000030 0.000000385 46 1 -0.000000702 0.000000542 -0.000000295 47 1 -0.000000692 0.000000972 -0.000000112 48 1 -0.000000569 0.000000984 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000179 RMS 0.000000039 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= -1.32D-11 DEPred=-1.81D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.49179912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 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0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57679 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60481 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.92748 0.00000 0.00000 0.00001 0.00001 0.92749 D31 3.04364 0.00000 0.00000 0.00001 0.00001 3.04365 D32 -1.12596 0.00000 0.00000 0.00001 0.00001 -1.12595 D33 3.05582 0.00000 0.00000 0.00001 0.00001 3.05583 D34 -1.11120 0.00000 0.00000 0.00001 0.00001 -1.11120 D35 1.00238 0.00000 0.00000 0.00001 0.00001 1.00239 D36 -1.13903 0.00000 0.00000 0.00001 0.00001 -1.13902 D37 0.97713 -0.00000 0.00000 0.00000 0.00000 0.97714 D38 3.09071 0.00000 0.00000 0.00000 0.00000 3.09072 D39 -1.05427 0.00000 0.00000 0.00000 0.00000 -1.05426 D40 1.07404 0.00000 0.00000 0.00000 0.00000 1.07404 D41 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13842 D42 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D43 -1.03632 0.00000 0.00000 0.00000 0.00000 -1.03632 D44 1.02805 -0.00000 0.00000 0.00000 0.00000 1.02806 D45 1.01238 0.00000 0.00000 0.00000 0.00000 1.01238 D46 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D47 -1.07813 -0.00000 0.00000 0.00000 0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06931 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13039 -0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 -0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00001 -0.00001 2.36322 D64 -0.80572 -0.00000 0.00000 -0.00000 -0.00000 -0.80572 D65 -1.77097 -0.00000 0.00000 -0.00001 -0.00001 -1.77098 D66 1.34327 0.00000 0.00000 -0.00000 -0.00000 1.34327 D67 0.30250 -0.00000 0.00000 -0.00001 -0.00001 0.30249 D68 -2.86644 -0.00000 0.00000 -0.00000 -0.00000 -2.86645 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D71 3.10469 0.00000 0.00000 -0.00000 -0.00000 3.10469 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87562 -0.00000 0.00000 -0.00003 -0.00003 2.87559 D74 -0.26705 -0.00000 0.00000 -0.00003 -0.00003 -0.26708 D75 -0.28158 -0.00000 0.00000 -0.00003 -0.00003 -0.28161 D76 2.85894 -0.00000 0.00000 -0.00003 -0.00003 2.85891 D77 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 0.00000 -0.00000 -0.00000 -0.02906 D79 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D80 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11360 D81 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D82 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.285838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976607 6.695387 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360157 -0.036054 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111817 11.204080 5.090519 6 7 0 2.122455 10.931597 5.940772 7 7 0 2.691237 12.623092 4.552819 8 7 0 -0.489713 7.380866 6.490453 9 7 0 3.765516 4.212383 11.970406 10 6 0 3.042669 11.807311 5.578964 11 6 0 1.467943 12.209529 4.271985 12 6 0 -0.110355 10.433926 5.116190 13 6 0 -0.055255 9.193681 4.184244 14 6 0 -1.352893 8.342837 4.379034 15 6 0 -1.366119 7.118930 3.456150 16 6 0 -1.476020 7.894191 5.808472 17 6 0 -2.183961 7.277354 8.050514 18 6 0 -0.864688 7.031796 7.769186 19 6 0 2.980420 4.692452 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115375 6.360322 10.059258 22 6 0 0.815472 5.786680 10.908697 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268689 5.360168 9.011598 25 6 0 1.328058 5.933173 8.170880 26 6 0 0.068980 9.646647 2.734865 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719925 0.665796 29 6 0 0.336117 10.505734 0.054417 30 6 0 -0.782373 10.869072 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000054 11.862264 6.079865 33 1 0 0.813304 12.606025 3.508342 34 1 0 0.898012 7.979855 5.329453 35 1 0 -2.211511 8.977293 4.142464 36 1 0 -2.733957 7.069999 8.957307 37 1 0 -1.029259 6.767014 10.479612 38 1 0 0.623757 5.734177 11.974945 39 1 0 3.197073 4.969526 8.608858 40 1 0 1.518910 5.987274 7.104948 41 1 0 1.958308 8.675431 2.423416 42 1 0 0.459686 10.823450 -0.974739 43 1 0 -1.569165 11.481952 0.371107 44 1 0 -0.941535 11.084416 4.839194 45 1 0 -0.251350 10.109625 6.148704 46 1 0 -0.485222 6.498881 3.638142 47 1 0 -2.260573 6.517134 3.635741 48 1 0 -1.365649 7.427273 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879129 5.595346 2.844238 0.000000 6 N 5.931136 5.179593 6.185617 3.081490 1.348542 7 N 7.626769 5.319678 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375120 9 N 9.342812 12.683437 13.136018 9.004240 10.161633 10 C 7.211560 5.837948 6.160104 4.060439 2.081023 11 C 6.590669 4.012582 5.246216 3.808530 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712551 3.806222 5.595042 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068423 5.337581 19 C 8.183174 11.567612 12.236957 7.970273 9.162801 20 C 3.979680 7.629902 9.467249 4.744796 6.048234 21 C 4.695256 8.721880 10.824797 6.068982 7.046727 22 C 6.069253 9.946370 11.620113 6.954983 7.955327 23 C 6.759235 10.210643 11.198860 6.757186 7.996316 24 C 6.292591 9.301342 9.893125 5.599212 7.131937 25 C 4.977814 7.982402 8.956526 4.461239 6.108834 26 C 5.260863 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621681 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801980 4.784000 3.123128 33 H 6.772035 3.404997 5.057165 4.299343 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843438 37 H 4.419115 8.734566 11.356692 6.573198 7.301649 38 H 6.765922 10.809648 12.669683 7.977292 8.806438 39 H 7.118195 9.739950 9.729767 5.786037 7.456317 40 H 4.921993 7.361036 7.945051 3.610186 5.607023 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434862 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765636 2.719264 2.043480 46 H 4.204422 4.648745 5.471406 2.622319 5.176759 47 H 3.462223 4.386516 6.569993 3.940021 5.954566 48 H 4.608835 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176273 11.265642 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952686 0.000000 11 C 2.201441 1.321495 5.663038 11.335734 2.085602 12 C 2.431677 3.599826 3.369523 10.035450 3.470145 13 C 3.293655 4.409072 2.965409 10.001797 4.286425 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925360 3.169178 10.357328 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029073 8.036065 2.305424 7.756023 7.344844 18 C 5.241619 7.365609 1.377539 6.858436 6.547522 19 C 8.243693 10.390694 6.482214 1.162477 9.104976 20 C 5.630092 7.867039 2.461139 5.389751 6.853897 21 C 6.547241 8.798877 3.730685 4.829850 7.727611 22 C 7.270396 9.521145 4.875020 3.508333 8.343528 23 C 7.190220 9.401463 5.085707 2.591207 8.170277 24 C 6.363347 8.532838 4.248315 3.508909 7.344908 25 C 5.530705 7.726813 2.867742 4.831016 6.645556 26 C 4.018171 4.363532 4.421577 11.335380 4.647601 27 C 4.390442 4.473141 5.177656 11.501122 4.770113 28 C 5.474493 5.047086 6.526915 12.814303 5.615475 29 C 6.166161 5.501401 7.202038 13.905317 6.288096 30 C 5.907755 5.408293 6.683562 13.778335 6.195125 31 C 4.902532 4.858819 5.358723 12.559635 5.424312 32 H 2.100207 2.150286 6.356849 9.657855 1.081900 33 H 3.230217 2.148920 6.155739 12.279060 3.145710 34 H 3.253576 5.037704 1.905909 8.155899 4.394455 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.898997 8.925753 3.349423 7.712839 8.199069 37 H 6.919402 9.124835 4.072016 5.633691 8.124133 38 H 8.103735 10.335355 5.833614 3.490922 9.145636 39 H 6.619651 8.676657 4.888210 3.492334 7.480601 40 H 5.115261 7.205677 2.520768 5.645366 6.206713 41 H 4.181988 4.544840 4.920315 10.692512 4.576242 42 H 7.113423 6.226751 8.275374 14.906760 7.112721 43 H 6.704634 6.077823 7.445167 14.691807 6.963953 44 H 3.259580 3.955574 4.080083 10.965189 4.116275 45 H 2.520680 4.186070 2.760386 9.208957 3.749307 46 H 5.634808 6.959345 2.985565 9.629303 6.662750 47 H 6.634123 7.914808 3.468625 10.540032 7.738635 48 H 6.076922 6.932238 4.175811 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811625 3.912248 4.669276 18 C 6.669370 4.379714 4.263887 3.667465 4.342960 19 C 10.374392 8.959088 8.918765 8.913598 9.256463 20 C 7.386080 5.359534 5.276005 4.929745 5.473943 21 C 8.379299 6.405326 6.522831 6.142211 6.763200 22 C 9.258761 7.483795 7.588418 7.339771 7.878749 23 C 9.256617 7.670929 7.620008 7.537295 7.927649 24 C 8.367728 6.824740 6.587859 6.593392 6.867902 25 C 7.390101 5.626451 5.332705 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661325 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351678 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396954 2.661720 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167490 1.093492 2.153886 36 H 8.125452 5.740511 5.870911 4.948538 5.668871 37 H 8.625057 6.561778 6.816821 6.309121 7.040336 38 H 10.098436 8.346801 8.551271 8.271041 8.857032 39 H 8.614870 7.279936 6.928083 7.069146 7.210621 40 H 6.837012 5.136378 4.614060 4.607227 4.787251 41 H 4.018397 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755797 27 C 4.868264 7.229989 6.544776 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739527 29 C 6.573671 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719615 9.088173 31 C 4.527882 6.852949 6.606898 11.479989 7.760442 32 H 6.768061 7.946503 7.060662 8.903981 7.156909 33 H 5.721275 7.616407 7.214046 11.287650 8.079035 34 H 2.423391 4.170880 3.155665 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622204 13.915277 10.609183 43 H 6.515033 8.776668 8.662086 13.614939 9.866106 44 H 3.376791 5.133217 5.001448 9.872547 6.121821 45 H 2.554158 3.920921 3.532021 8.118907 4.475614 46 H 2.763857 4.791739 4.182526 8.565534 5.078161 47 H 2.689344 4.480404 4.393033 9.430196 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070178 9.021979 7.912649 6.702644 27 C 8.693307 9.599904 9.351900 8.128962 7.045065 28 C 10.076067 10.982811 10.710409 9.465644 8.406341 29 C 10.839056 11.845448 11.699287 10.509176 9.368524 30 C 10.323051 11.429465 11.446219 10.350779 9.121015 31 C 8.969697 10.100019 10.178275 9.135256 7.873623 32 H 7.940007 8.388797 8.111198 7.339615 6.831255 33 H 9.098667 10.063236 10.119463 9.214468 8.156665 34 H 5.101068 5.995398 5.840152 4.722257 3.528110 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928294 4.248915 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244148 9.036092 8.656839 7.381833 6.399261 42 H 11.916346 12.911688 12.736610 11.525922 10.407268 43 H 11.054631 12.213248 12.312958 11.263368 10.000966 44 H 7.088630 8.245723 8.555102 7.776987 6.541139 45 H 5.419243 6.517936 6.812286 6.091314 4.901681 46 H 6.433251 7.420243 7.299550 6.144488 4.914645 47 H 6.774071 7.930417 8.086447 7.124088 5.812639 48 H 7.825997 8.928266 8.927689 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418135 7.181269 7.194996 33 H 3.148047 3.671405 4.080005 4.070446 3.593775 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306242 9.593928 10.024524 9.210549 37 H 8.335438 9.139998 10.509793 11.159165 10.518704 38 H 10.049591 10.624888 12.010006 12.843266 12.381175 39 H 8.134140 8.165345 9.447629 10.583625 10.567291 40 H 5.881406 6.107214 7.446027 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732516 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972431 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751707 8.539429 5.213479 5.205135 37 H 9.141927 8.403174 9.278345 5.631118 6.814873 38 H 11.035664 9.149033 10.906034 7.020032 8.938921 39 H 9.429274 7.385826 9.487556 5.010215 8.078592 40 H 7.113810 6.459286 7.565799 2.740123 5.624284 41 H 3.368892 5.262533 4.235289 3.170663 4.520359 42 H 3.389605 7.961204 4.837420 6.929718 6.060475 43 H 2.135752 7.984407 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405782 6.245016 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870446 5.725249 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801699 10.082843 7.316281 5.416272 42 H 11.087528 12.242295 13.914810 11.558851 9.475858 43 H 9.723420 11.167095 13.133730 11.532096 9.223465 44 H 6.023883 7.103659 9.055061 8.290375 6.096580 45 H 4.826065 5.525844 7.338627 6.660675 4.587156 46 H 5.803146 6.868303 8.444933 6.372303 4.036959 47 H 5.371109 6.958243 8.858595 7.544063 5.157581 48 H 6.700435 8.105745 9.917378 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056356 4.762130 4.403986 47 H 4.891517 6.870276 5.982082 4.903900 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599314139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000102 0.000000549 0.000000268 2 9 0.000000317 0.000001066 0.000000648 3 9 -0.000000323 0.000000482 -0.000000038 4 8 -0.000000089 -0.000000039 -0.000000047 5 7 0.000000667 -0.000000295 0.000000508 6 7 0.000000515 -0.000000366 0.000000185 7 7 0.000001138 -0.000000364 0.000000489 8 7 -0.000000142 0.000000001 -0.000000267 9 7 -0.000000406 -0.000002065 -0.000001077 10 6 0.000000816 -0.000000765 0.000000371 11 6 0.000000678 -0.000000151 0.000000634 12 6 0.000000496 0.000000242 0.000000373 13 6 0.000000012 0.000000335 0.000000199 14 6 -0.000000156 0.000000599 0.000000139 15 6 -0.000000556 0.000000813 -0.000000078 16 6 -0.000000195 0.000000421 0.000000064 17 6 -0.000000151 0.000000136 0.000000039 18 6 -0.000000216 -0.000000042 -0.000000108 19 6 -0.000000631 -0.000001555 -0.000001169 20 6 -0.000000195 -0.000000550 -0.000000371 21 6 -0.000000101 -0.000000752 -0.000000254 22 6 -0.000000072 -0.000001176 -0.000000592 23 6 -0.000000200 -0.000001396 -0.000000651 24 6 -0.000000430 -0.000001130 -0.000000587 25 6 -0.000000353 -0.000000727 -0.000000601 26 6 -0.000000005 0.000000550 0.000000256 27 6 -0.000000099 0.000000397 0.000000036 28 6 -0.000000196 0.000000674 0.000000066 29 6 -0.000000017 0.000000965 0.000000386 30 6 0.000000159 0.000001115 0.000000535 31 6 0.000000106 0.000000954 0.000000412 32 1 0.000000895 -0.000001016 0.000000243 33 1 0.000000809 0.000000272 0.000000636 34 1 -0.000000115 -0.000000123 -0.000000164 35 1 -0.000000010 0.000000882 0.000000322 36 1 -0.000000029 0.000000129 0.000000002 37 1 0.000000037 -0.000000606 -0.000000200 38 1 -0.000000100 -0.000001269 -0.000000563 39 1 -0.000000588 -0.000001244 -0.000000940 40 1 -0.000000459 -0.000000564 -0.000000589 41 1 -0.000000252 0.000000139 -0.000000116 42 1 -0.000000050 0.000001135 0.000000421 43 1 0.000000256 0.000001394 0.000000726 44 1 0.000000567 0.000000438 0.000000607 45 1 0.000000466 0.000000013 0.000000301 46 1 -0.000000667 0.000000533 -0.000000285 47 1 -0.000000666 0.000000983 -0.000000115 48 1 -0.000000566 0.000000977 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000296 RMS 0.000000054 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 2.27D-12 DEPred=-9.29D-12 R=-2.45D-01 Trust test=-2.45D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.10778550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 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D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.612438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976602 6.695389 2 9 0 -1.994763 10.815138 2.800210 3 9 0 2.386985 9.360136 -0.036062 4 8 0 1.081034 8.426396 4.479610 5 7 0 1.111830 11.204074 5.090519 6 7 0 2.122453 10.931593 5.940789 7 7 0 2.691277 12.623052 4.552811 8 7 0 -0.489717 7.380878 6.490457 9 7 0 3.765530 4.212407 11.970405 10 6 0 3.042685 11.807286 5.578976 11 6 0 1.467980 12.209502 4.271971 12 6 0 -0.110351 10.433934 5.116187 13 6 0 -0.055259 9.193686 4.184245 14 6 0 -1.352900 8.342847 4.379039 15 6 0 -1.366135 7.118942 3.456154 16 6 0 -1.476025 7.894199 5.808477 17 6 0 -2.183968 7.277346 8.050513 18 6 0 -0.864692 7.031798 7.769188 19 6 0 2.980430 4.692472 11.260117 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115405 6.360262 10.059251 22 6 0 0.815446 5.786626 10.908689 23 6 0 2.015183 5.282165 10.387290 24 6 0 2.268722 5.360242 9.011607 25 6 0 1.328087 5.933241 8.170890 26 6 0 0.068974 9.646647 2.734863 27 6 0 1.185370 9.289431 1.978295 28 6 0 1.299912 9.719912 0.665790 29 6 0 0.336108 10.505724 0.054412 30 6 0 -0.782378 10.869071 0.796877 31 6 0 -0.895021 10.438605 2.108455 32 1 0 4.000065 11.862235 6.079887 33 1 0 0.813356 12.605993 3.508312 34 1 0 0.898006 7.979860 5.329454 35 1 0 -2.211516 8.977308 4.142472 36 1 0 -2.733965 7.069987 8.957304 37 1 0 -1.029314 6.766899 10.479601 38 1 0 0.623708 5.734074 11.974930 39 1 0 3.197131 4.969653 8.608872 40 1 0 1.518962 5.987389 7.104964 41 1 0 1.958296 8.675419 2.423411 42 1 0 0.459675 10.823437 -0.974745 43 1 0 -1.569167 11.481954 0.371105 44 1 0 -0.941524 11.084432 4.839188 45 1 0 -0.251352 10.109636 6.148701 46 1 0 -0.485239 6.498889 3.638141 47 1 0 -2.260590 6.517148 3.635750 48 1 0 -1.365670 7.427285 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441377 3.879137 5.595352 2.844231 0.000000 6 N 5.931138 5.179601 6.185645 3.081495 1.348542 7 N 7.626786 5.319693 5.638881 4.495571 2.190270 8 N 2.553703 5.260916 7.401914 2.757512 4.375112 9 N 9.342813 12.683435 13.136010 9.004235 10.161612 10 C 7.211566 5.837960 6.160124 4.060430 2.081023 11 C 6.590691 4.012595 5.246198 3.808507 1.344526 12 C 4.083930 3.009996 5.825409 2.419676 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712542 3.806219 5.595037 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713049 6.333834 9.519680 4.973118 5.919716 18 C 2.540641 6.346768 8.770204 4.068424 5.337583 19 C 8.183175 11.567611 12.236949 7.970269 9.162782 20 C 3.979681 7.629905 9.467246 4.744795 6.048229 21 C 4.695255 8.721902 10.824811 6.069001 7.046766 22 C 6.069253 9.946389 11.620124 6.954997 7.955356 23 C 6.759237 10.210643 11.198855 6.757182 7.996301 24 C 6.292594 9.301325 9.893101 5.599188 7.131879 25 C 4.977817 7.982384 8.956502 4.461211 6.108774 26 C 5.260868 2.372478 3.623988 2.357418 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143132 30 C 6.922459 2.342249 3.607705 4.795986 4.704850 31 C 5.602154 1.352677 4.066154 3.684582 3.675064 32 H 7.998877 6.913078 6.802011 4.783996 3.123128 33 H 6.772065 3.405012 5.057122 4.299314 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240118 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244473 10.599507 6.036871 6.843452 37 H 4.419113 8.734608 11.356722 6.573233 7.301727 38 H 6.765920 10.809676 12.669704 7.977317 8.806491 39 H 7.118199 9.739918 9.729725 5.785996 7.456225 40 H 4.921999 7.361001 7.945007 3.610128 5.606919 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364169 2.554668 4.507664 5.765398 5.434872 44 H 4.146865 2.310684 6.149815 3.359343 2.072135 45 H 3.494257 3.840521 6.765638 2.719267 2.043479 46 H 4.204414 4.648741 5.471396 2.622320 5.176755 47 H 3.462207 4.386515 6.569988 3.940023 5.954565 48 H 4.608826 3.468037 4.877588 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442200 6.430675 0.000000 9 N 9.176243 11.265597 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952641 0.000000 11 C 2.201441 1.321496 5.663027 11.335703 2.085602 12 C 2.431676 3.599826 3.369524 10.035445 3.470145 13 C 3.293660 4.409065 2.965408 10.001793 4.286424 14 C 4.606381 5.891156 2.475592 10.044287 5.723928 15 C 5.734106 6.925351 3.169182 10.357335 6.776772 16 C 4.710871 6.426908 1.304377 8.888129 5.981944 17 C 6.029072 8.036075 2.305424 7.756025 7.344845 18 C 5.241610 7.365604 1.377540 6.858436 6.547511 19 C 8.243664 10.390653 6.482214 1.162477 9.104934 20 C 5.630078 7.867023 2.461140 5.389752 6.853877 21 C 6.547274 8.798913 3.730691 4.829849 7.727642 22 C 7.270418 9.521169 4.875024 3.508333 8.343547 23 C 7.190195 9.401429 5.085708 2.591206 8.170241 24 C 6.363275 8.532750 4.248312 3.508909 7.344818 25 C 5.530631 7.726730 2.867737 4.831016 6.645469 26 C 4.018187 4.363530 4.421576 11.335375 4.647611 27 C 4.390465 4.473133 5.177653 11.501115 4.770127 28 C 5.474519 5.047083 6.526913 12.814297 5.615494 29 C 6.166184 5.501408 7.202036 13.905311 6.288118 30 C 5.907774 5.408306 6.683562 13.778330 6.195145 31 C 4.902547 4.858829 5.358723 12.559631 5.424327 32 H 2.100207 2.150286 6.356828 9.657799 1.081900 33 H 3.230216 2.148920 6.155731 12.279033 3.145710 34 H 3.253572 5.037681 1.905907 8.155895 4.394439 35 H 5.082958 6.123496 3.320574 10.941018 6.138317 36 H 6.898997 8.925769 3.349424 7.712845 8.199073 37 H 6.919474 9.124920 4.072027 5.633689 8.124211 38 H 8.103783 10.335411 5.833620 3.490921 9.145687 39 H 6.619541 8.676522 4.888203 3.492335 7.480464 40 H 5.115139 7.205542 2.520757 5.645365 6.206574 41 H 4.182011 4.544823 4.920311 10.692505 4.576251 42 H 7.113448 6.226760 8.275373 14.906753 7.112746 43 H 6.704651 6.077842 7.445167 14.691803 6.963975 44 H 3.259577 3.955579 4.080090 10.965188 4.116276 45 H 2.520673 4.186071 2.760387 9.208957 3.749304 46 H 5.634812 6.959328 2.985571 9.629313 6.662744 47 H 6.634124 7.914800 3.468627 10.540039 7.738631 48 H 6.076931 6.932232 4.175814 11.318472 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379807 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503242 2.479218 17 C 7.206960 4.782699 4.811631 3.912248 4.669269 18 C 6.669371 4.379723 4.263890 3.667466 4.342959 19 C 10.374365 8.959085 8.918762 8.913598 9.256469 20 C 7.386073 5.359539 5.276006 4.929746 5.473945 21 C 8.379339 6.405366 6.522853 6.142218 6.763195 22 C 9.258789 7.483826 7.588435 7.339777 7.878746 23 C 9.256595 7.670928 7.620006 7.537296 7.927654 24 C 8.367658 6.824708 6.587838 6.593388 6.867916 25 C 7.390033 5.626415 5.332681 5.231828 5.558187 26 C 3.299718 2.514494 1.523586 2.534746 2.994845 27 C 3.723927 3.582617 2.532694 3.619725 3.661321 28 C 4.385298 4.722785 3.806957 4.766753 4.653922 29 C 4.687408 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634221 31 C 3.660689 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211551 6.628213 7.627510 33 H 1.081162 2.855930 3.585417 4.860581 5.904290 34 H 4.396932 2.661719 1.921873 2.470148 3.062151 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125473 5.740529 5.870917 4.948538 5.668862 37 H 8.625142 6.561848 6.816861 6.309134 7.040326 38 H 10.098493 8.346849 8.551298 8.271049 8.857024 39 H 8.614760 7.279879 6.928046 7.069138 7.210641 40 H 6.836895 5.136307 4.614013 4.607216 4.787276 41 H 4.018373 3.823966 2.724617 3.859936 3.813269 42 H 5.519590 6.129934 5.434742 6.172662 6.057205 43 H 4.997034 5.073686 4.697672 5.095518 5.347395 44 H 2.719049 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068600 4.220158 2.782992 2.168397 1.092503 47 H 6.834465 4.707062 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719463 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203282 4.267242 1.428730 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762398 2.485251 3.716594 1.401809 26 C 3.860725 6.240631 5.749226 10.281070 6.755798 27 C 4.868263 7.229990 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214632 7.958930 12.719611 9.088174 31 C 4.527884 6.852955 6.606902 11.479986 7.760444 32 H 6.768051 7.946498 7.060645 8.903928 7.156882 33 H 5.721278 7.616431 7.214053 11.287627 8.079033 34 H 2.423391 4.170881 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330359 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825946 2.737563 2.728298 4.581539 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183329 5.881618 4.632053 2.674488 3.407300 40 H 3.779781 4.033576 2.685850 4.591078 2.151785 41 H 4.885032 7.125814 6.264829 9.746589 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609182 43 H 6.515035 8.776675 8.662090 13.614936 9.866108 44 H 3.376802 5.133242 5.001464 9.872548 6.121833 45 H 2.554160 3.920938 3.532032 8.118908 4.475623 46 H 2.763857 4.791733 4.182526 8.565543 5.078165 47 H 2.689342 4.480391 4.393029 9.430202 5.579030 48 H 3.434341 5.703696 5.399233 10.233820 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070194 9.021977 7.912628 6.702622 27 C 8.693324 9.599918 9.351896 8.128939 7.045041 28 C 10.076084 10.982824 10.710404 9.465621 8.406318 29 C 10.839074 11.845463 11.699283 10.509155 9.368502 30 C 10.323070 11.429481 11.446217 10.350759 9.120995 31 C 8.969718 10.100036 10.178274 9.135237 7.873603 32 H 7.940033 8.388811 8.111152 7.339512 6.831158 33 H 9.098712 10.063268 10.119446 9.214405 8.156605 34 H 5.101086 5.995411 5.840149 4.722236 3.528083 35 H 6.800800 8.069984 8.397429 7.540834 6.166301 36 H 2.928286 4.248911 5.272151 5.287065 4.290793 37 H 1.085025 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244164 9.036104 8.656834 7.381808 6.399235 42 H 11.916363 12.911702 12.736606 11.525900 10.407247 43 H 11.054652 12.213265 12.312957 11.263349 10.000947 44 H 7.088675 8.245759 8.555107 7.776960 6.541111 45 H 5.419288 6.517972 6.812290 6.091285 4.901647 46 H 6.433246 7.420241 7.299558 6.144507 4.914664 47 H 6.774054 7.930404 8.086452 7.124110 5.812662 48 H 7.825995 8.928265 8.927696 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617071 5.600436 6.418163 7.181299 7.195021 33 H 3.148024 3.671367 4.079967 4.070420 3.593765 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335476 9.140032 10.509827 11.159200 10.518742 38 H 10.049617 10.624911 12.010029 12.843291 12.381202 39 H 8.134102 8.165305 9.447589 10.583587 10.567255 40 H 5.881362 6.107167 7.445983 8.457232 8.301744 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651458 4.732507 5.438056 5.221069 47 H 4.004028 4.723066 5.635205 5.956305 5.402180 48 H 2.662844 3.187457 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462264 0.000000 33 H 3.094466 4.161885 0.000000 34 H 4.431163 5.025808 4.972407 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850862 8.751704 8.539460 5.213481 5.205135 37 H 9.141966 8.403248 9.278433 5.631150 6.814889 38 H 11.035692 9.149080 10.906094 7.020053 8.938930 39 H 9.429239 7.385671 9.487454 5.010179 8.078581 40 H 7.113771 6.459138 7.565693 2.740066 5.624272 41 H 3.368893 5.262550 4.235246 3.170663 4.520358 42 H 3.389605 7.961237 4.837396 6.929718 6.060476 43 H 2.135752 7.984432 4.096578 6.552621 4.572644 44 H 2.806449 5.153990 2.676936 3.641785 2.557003 45 H 4.104402 4.599009 3.786431 2.555022 3.024791 46 H 4.246083 7.405778 6.244992 2.639542 3.062179 47 H 4.424391 8.587174 6.821981 3.871033 2.512283 48 H 3.062544 7.870452 5.725231 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305447 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301643 4.959088 4.305484 0.000000 40 H 4.763462 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801730 10.082864 7.316238 5.416222 42 H 11.087530 12.242329 13.914834 11.558813 9.475819 43 H 9.723427 11.167134 13.133758 11.532063 9.223429 44 H 6.023910 7.103735 9.055115 8.290325 6.096521 45 H 4.826084 5.525922 7.338680 6.660623 4.587087 46 H 5.803138 6.868291 8.444926 6.372329 4.036994 47 H 5.371094 6.958212 8.858573 7.544097 5.157626 48 H 6.700427 8.105738 9.917374 8.081598 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082804 1.772396 0.000000 46 H 3.490518 6.393222 6.056349 4.762133 4.403987 47 H 4.891513 6.870272 5.982079 4.903905 4.822648 48 H 3.550610 5.129078 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602463589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3115. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3115. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2741 2595. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000181 0.000000645 0.000000147 2 9 0.000000286 0.000001073 0.000000641 3 9 -0.000000327 0.000000503 -0.000000053 4 8 -0.000000166 0.000000024 -0.000000147 5 7 0.000000565 0.000000074 0.000000298 6 7 0.000000847 -0.000000730 0.000000335 7 7 0.000000671 -0.000000472 0.000000549 8 7 -0.000000339 0.000000100 -0.000000081 9 7 -0.000000481 -0.000002010 -0.000001148 10 6 0.000000833 -0.000000641 0.000000340 11 6 0.000000996 0.000000036 0.000000486 12 6 0.000000345 0.000000065 0.000000440 13 6 0.000000088 0.000000313 0.000000113 14 6 -0.000000145 0.000000687 0.000000149 15 6 -0.000000507 0.000000728 -0.000000112 16 6 0.000000143 0.000000307 0.000000056 17 6 -0.000000001 0.000000175 0.000000015 18 6 -0.000000106 -0.000000216 -0.000000178 19 6 -0.000000241 -0.000001840 -0.000000804 20 6 -0.000000222 -0.000000527 -0.000000288 21 6 -0.000000114 -0.000000696 -0.000000435 22 6 -0.000000165 -0.000001077 -0.000000537 23 6 -0.000000426 -0.000001255 -0.000000777 24 6 -0.000000482 -0.000001124 -0.000000893 25 6 -0.000000362 -0.000000777 -0.000000552 26 6 0.000000029 0.000000587 0.000000218 27 6 -0.000000193 0.000000456 0.000000071 28 6 -0.000000112 0.000000566 0.000000217 29 6 -0.000000055 0.000001017 0.000000327 30 6 0.000000121 0.000001142 0.000000498 31 6 0.000000249 0.000000856 0.000000539 32 1 0.000000875 -0.000001026 0.000000255 33 1 0.000000841 0.000000187 0.000000752 34 1 -0.000000183 -0.000000098 -0.000000140 35 1 -0.000000027 0.000000859 0.000000332 36 1 0.000000009 0.000000122 0.000000068 37 1 0.000000051 -0.000000534 -0.000000191 38 1 -0.000000047 -0.000001244 -0.000000512 39 1 -0.000000579 -0.000001317 -0.000000910 40 1 -0.000000508 -0.000000610 -0.000000568 41 1 -0.000000249 0.000000161 -0.000000152 42 1 -0.000000041 0.000001141 0.000000395 43 1 0.000000234 0.000001405 0.000000723 44 1 0.000000589 0.000000430 0.000000539 45 1 0.000000456 0.000000035 0.000000400 46 1 -0.000000707 0.000000542 -0.000000299 47 1 -0.000000693 0.000000974 -0.000000113 48 1 -0.000000569 0.000000984 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 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 0.000000222 RMS 0.000000055 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -9.09D-12 DEPred=-2.61D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.15071774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Quartic linear search produced a step of -0.37575. Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46492 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 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.559789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976610 6.695390 2 9 0 -1.994764 10.815132 2.800209 3 9 0 2.386992 9.360145 -0.036059 4 8 0 1.081036 8.426397 4.479610 5 7 0 1.111824 11.204077 5.090519 6 7 0 2.122453 10.931596 5.940783 7 7 0 2.691260 12.623069 4.552814 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765523 4.212391 11.970404 10 6 0 3.042677 11.807298 5.578972 11 6 0 1.467965 12.209513 4.271975 12 6 0 -0.110353 10.433931 5.116187 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366128 7.118936 3.456154 16 6 0 -1.476022 7.894197 5.808476 17 6 0 -2.183963 7.277355 8.050516 18 6 0 -0.864690 7.031799 7.769188 19 6 0 2.980425 4.692459 11.260117 20 6 0 0.122879 6.437199 8.679386 21 6 0 -0.115394 6.360283 10.059254 22 6 0 0.815455 5.786643 10.908692 23 6 0 2.015180 5.282157 10.387290 24 6 0 2.268709 5.360213 9.011604 25 6 0 1.328076 5.933216 8.170887 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665792 29 6 0 0.336111 10.505727 0.054413 30 6 0 -0.782376 10.869070 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862250 6.079880 33 1 0 0.813335 12.606005 3.508322 34 1 0 0.898009 7.979858 5.329453 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733959 7.070001 8.957309 37 1 0 -1.029293 6.766940 10.479606 38 1 0 0.623725 5.734108 11.974936 39 1 0 3.197109 4.969604 8.608867 40 1 0 1.518943 5.987348 7.104959 41 1 0 1.958302 8.675425 2.423413 42 1 0 0.459679 10.823441 -0.974743 43 1 0 -1.569167 11.481951 0.371104 44 1 0 -0.941529 11.084425 4.839189 45 1 0 -0.251352 10.109632 6.148701 46 1 0 -0.485232 6.498885 3.638142 47 1 0 -2.260582 6.517141 3.635748 48 1 0 -1.365662 7.427279 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441366 3.879135 5.595349 2.844234 0.000000 6 N 5.931133 5.179599 6.185635 3.081493 1.348542 7 N 7.626775 5.319688 5.638883 4.495580 2.190270 8 N 2.553703 5.260916 7.401915 2.757514 4.375116 9 N 9.342813 12.683437 13.136014 9.004239 10.161625 10 C 7.211559 5.837956 6.160117 4.060434 2.081023 11 C 6.590678 4.012591 5.246205 3.808516 1.344526 12 C 4.083919 3.009996 5.825409 2.419676 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262360 17 C 1.713050 6.333829 9.519681 4.973116 5.919708 18 C 2.540641 6.346766 8.770205 4.068424 5.337582 19 C 8.183175 11.567613 12.236953 7.970272 9.162793 20 C 3.979681 7.629904 9.467248 4.744796 6.048232 21 C 4.695256 8.721895 10.824807 6.068995 7.046754 22 C 6.069253 9.946383 11.620121 6.954993 7.955349 23 C 6.759237 10.210645 11.198858 6.757185 7.996310 24 C 6.292593 9.301332 9.893111 5.599198 7.131903 25 C 4.977816 7.982391 8.956511 4.461222 6.108798 26 C 5.260865 2.372478 3.623988 2.357418 3.010354 27 C 6.418398 3.621682 2.346596 2.648072 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607704 4.795986 4.704847 31 C 5.602150 1.352677 4.066154 3.684582 3.675061 32 H 7.998872 6.913074 6.802001 4.783999 3.123128 33 H 6.772049 3.405006 5.057137 4.299324 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244467 10.599507 6.036869 6.843442 37 H 4.419113 8.734594 11.356712 6.573221 7.301700 38 H 6.765921 10.809668 12.669698 7.977309 8.806475 39 H 7.118198 9.739931 9.729742 5.786012 7.456262 40 H 4.921997 7.361013 7.945024 3.610149 5.606958 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112085 43 H 7.364165 2.554668 4.507664 5.765397 5.434869 44 H 4.146849 2.310685 6.149816 3.359343 2.072134 45 H 3.494246 3.840523 6.765637 2.719266 2.043480 46 H 4.204420 4.648743 5.471401 2.622320 5.176757 47 H 3.462216 4.386515 6.569991 3.940022 5.954566 48 H 4.608832 3.468039 4.877591 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430683 0.000000 9 N 9.176259 11.265620 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952664 0.000000 11 C 2.201441 1.321495 5.663032 11.335720 2.085602 12 C 2.431676 3.599826 3.369525 10.035450 3.470145 13 C 3.293659 4.409068 2.965409 10.001796 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925355 3.169179 10.357331 6.776773 16 C 4.710872 6.426909 1.304377 8.888129 5.981946 17 C 6.029068 8.036067 2.305424 7.756024 7.344840 18 C 5.241613 7.365605 1.377539 6.858436 6.547515 19 C 8.243680 10.390674 6.482214 1.162477 9.104955 20 C 5.630084 7.867030 2.461140 5.389751 6.853886 21 C 6.547264 8.798902 3.730689 4.829850 7.727633 22 C 7.270413 9.521164 4.875023 3.508333 8.343544 23 C 7.190208 9.401446 5.085707 2.591207 8.170259 24 C 6.363305 8.532786 4.248313 3.508909 7.344855 25 C 5.530660 7.726762 2.867738 4.831016 6.645504 26 C 4.018181 4.363531 4.421577 11.335379 4.647608 27 C 4.390456 4.473137 5.177655 11.501119 4.770123 28 C 5.474510 5.047085 6.526915 12.814301 5.615488 29 C 6.166176 5.501406 7.202038 13.905315 6.288110 30 C 5.907767 5.408302 6.683563 13.778334 6.195138 31 C 4.902542 4.858826 5.358723 12.559634 5.424322 32 H 2.100207 2.150286 6.356837 9.657827 1.081900 33 H 3.230217 2.148920 6.155735 12.279047 3.145710 34 H 3.253574 5.037691 1.905909 8.155898 4.394446 35 H 5.082958 6.123495 3.320575 10.941019 6.138318 36 H 6.898991 8.925757 3.349423 7.712843 8.199065 37 H 6.919449 9.124890 4.072024 5.633690 8.124184 38 H 8.103769 10.335395 5.833619 3.490922 9.145672 39 H 6.619585 8.676576 4.888205 3.492335 7.480519 40 H 5.115186 7.205593 2.520760 5.645365 6.206627 41 H 4.182003 4.544829 4.920314 10.692510 4.576249 42 H 7.113439 6.226757 8.275374 14.906758 7.112737 43 H 6.704645 6.077835 7.445168 14.691806 6.963967 44 H 3.259578 3.955577 4.080088 10.965191 4.116275 45 H 2.520675 4.186071 2.760388 9.208961 3.749305 46 H 5.634811 6.959336 2.985567 9.629307 6.662748 47 H 6.634124 7.914803 3.468625 10.540034 7.738633 48 H 6.076929 6.932235 4.175812 11.318468 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965563 2.519002 1.503242 2.479219 17 C 7.206950 4.782689 4.811628 3.912248 4.669273 18 C 6.669370 4.379719 4.263889 3.667465 4.342960 19 C 10.374380 8.959089 8.918765 8.913598 9.256465 20 C 7.386077 5.359538 5.276006 4.929746 5.473944 21 C 8.379327 6.405353 6.522846 6.142216 6.763196 22 C 9.258782 7.483817 7.588430 7.339775 7.878746 23 C 9.256607 7.670931 7.620009 7.537296 7.927651 24 C 8.367687 6.824722 6.587847 6.593390 6.867909 25 C 7.390060 5.626429 5.332690 5.231830 5.558181 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723933 3.582616 2.532694 3.619726 3.661324 28 C 4.385303 4.722784 3.806957 4.766754 4.653925 29 C 4.687409 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211551 6.628214 7.627511 33 H 1.081162 2.855930 3.585423 4.860582 5.904296 34 H 4.396941 2.661719 1.921873 2.470147 3.062149 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125460 5.740518 5.870913 4.948538 5.668868 37 H 8.625113 6.561824 6.816848 6.309130 7.040329 38 H 10.098476 8.346834 8.551290 8.271046 8.857026 39 H 8.614804 7.279902 6.928060 7.069140 7.210632 40 H 6.836939 5.136333 4.614030 4.607219 4.787265 41 H 4.018382 3.823965 2.724617 3.859937 3.813272 42 H 5.519591 6.129934 5.434742 6.172663 6.057209 43 H 4.997030 5.073687 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511153 2.170152 1.092914 48 H 5.862960 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749225 10.281073 6.755799 27 C 4.868264 7.229989 6.544777 10.512210 7.359942 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897840 9.538791 30 C 5.869169 8.214629 7.958929 12.719614 9.088175 31 C 4.527883 6.852952 6.606900 11.479989 7.760444 32 H 6.768054 7.946495 7.060651 8.903954 7.156894 33 H 5.721276 7.616418 7.214050 11.287639 8.079035 34 H 2.423391 4.170880 3.155666 7.093392 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673954 3.406733 39 H 6.183331 5.881616 4.632053 2.674488 3.407300 40 H 3.779782 4.033573 2.685849 4.591078 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050814 9.622205 13.915275 10.609183 43 H 6.515034 8.776671 8.662089 13.614939 9.866108 44 H 3.376797 5.133229 5.001458 9.872551 6.121829 45 H 2.554158 3.920928 3.532027 8.118911 4.475620 46 H 2.763858 4.791737 4.182526 8.565538 5.078163 47 H 2.689343 4.480398 4.393030 9.430197 5.579029 48 H 3.434342 5.703700 5.399233 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070190 9.021980 7.912637 6.702631 27 C 8.693319 9.599914 9.351899 8.128949 7.045051 28 C 10.076079 10.982821 10.710407 9.465630 8.406327 29 C 10.839068 11.845459 11.699286 10.509164 9.368511 30 C 10.323064 11.429477 11.446219 10.350767 9.121003 31 C 8.969711 10.100031 10.178276 9.135245 7.873611 32 H 7.940026 8.388810 8.111174 7.339555 6.831196 33 H 9.098697 10.063259 10.119455 9.214431 8.156628 34 H 5.101081 5.995408 5.840152 4.722245 3.528094 35 H 6.800798 8.069982 8.397429 7.540836 6.166304 36 H 2.928288 4.248911 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036101 8.656837 7.381819 6.399246 42 H 11.916358 12.911698 12.736609 11.525909 10.407255 43 H 11.054645 12.213260 12.312959 11.263357 10.000954 44 H 7.088660 8.245748 8.555108 7.776972 6.541122 45 H 5.419273 6.517962 6.812291 6.091297 4.901661 46 H 6.433247 7.420241 7.299553 6.144498 4.914656 47 H 6.774059 7.930407 8.086448 7.124100 5.812652 48 H 7.825995 8.928265 8.927692 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418153 7.181289 7.195013 33 H 3.148032 3.671380 4.079980 4.070429 3.593769 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335463 9.140021 10.509816 11.159189 10.518730 38 H 10.049610 10.624904 12.010022 12.843283 12.381194 39 H 8.134117 8.165321 9.447605 10.583602 10.567269 40 H 5.881378 6.107185 7.446000 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732512 5.438060 5.221073 47 H 4.004029 4.723069 5.635208 5.956307 5.402182 48 H 2.662845 3.187459 3.923791 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025815 4.972416 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850858 8.751699 8.539443 5.213479 5.205134 37 H 9.141953 8.403223 9.278403 5.631140 6.814884 38 H 11.035683 9.149068 10.906075 7.020047 8.938927 39 H 9.429253 7.385734 9.487494 5.010194 8.078585 40 H 7.113785 6.459195 7.565732 2.740087 5.624275 41 H 3.368893 5.262545 4.235261 3.170663 4.520359 42 H 3.389605 7.961226 4.837404 6.929718 6.060476 43 H 2.135752 7.984423 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024793 46 H 4.246086 7.405781 6.245001 2.639540 3.062179 47 H 4.424393 8.587176 6.821984 3.871031 2.512282 48 H 3.062547 7.870451 5.725238 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707943 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801720 10.082858 7.316255 5.416241 42 H 11.087529 12.242318 13.914827 11.558828 9.475834 43 H 9.723422 11.167121 13.133750 11.532076 9.223442 44 H 6.023896 7.103709 9.055098 8.290346 6.096543 45 H 4.826072 5.525895 7.338663 6.660644 4.587112 46 H 5.803144 6.868295 8.444927 6.372318 4.036980 47 H 5.371103 6.958223 8.858579 7.544082 5.157608 48 H 6.700431 8.105741 9.917375 8.081591 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490522 6.393227 6.056352 4.762132 4.403987 47 H 4.891516 6.870275 5.982081 4.903903 4.822648 48 H 3.550612 5.129081 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600876825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000008 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3325 1964. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000058 0.000000604 0.000000230 2 9 0.000000312 0.000001069 0.000000645 3 9 -0.000000318 0.000000485 -0.000000047 4 8 -0.000000132 -0.000000014 -0.000000090 5 7 0.000000698 -0.000000195 0.000000470 6 7 0.000000565 -0.000000478 0.000000155 7 7 0.000001031 -0.000000352 0.000000486 8 7 -0.000000207 0.000000043 -0.000000117 9 7 -0.000000489 -0.000002009 -0.000001154 10 6 0.000000820 -0.000000760 0.000000397 11 6 0.000000690 -0.000000133 0.000000614 12 6 0.000000472 0.000000235 0.000000410 13 6 0.000000050 0.000000335 0.000000175 14 6 -0.000000159 0.000000630 0.000000114 15 6 -0.000000535 0.000000791 -0.000000088 16 6 -0.000000041 0.000000362 0.000000095 17 6 -0.000000071 0.000000118 0.000000008 18 6 -0.000000136 -0.000000092 -0.000000194 19 6 -0.000000207 -0.000001832 -0.000000783 20 6 -0.000000217 -0.000000545 -0.000000345 21 6 -0.000000102 -0.000000691 -0.000000381 22 6 -0.000000264 -0.000001082 -0.000000513 23 6 -0.000000400 -0.000001273 -0.000000797 24 6 -0.000000427 -0.000001103 -0.000000883 25 6 -0.000000429 -0.000000748 -0.000000587 26 6 0.000000007 0.000000562 0.000000243 27 6 -0.000000139 0.000000421 0.000000056 28 6 -0.000000169 0.000000638 0.000000122 29 6 -0.000000030 0.000000985 0.000000364 30 6 0.000000142 0.000001127 0.000000529 31 6 0.000000160 0.000000907 0.000000457 32 1 0.000000908 -0.000001014 0.000000252 33 1 0.000000825 0.000000247 0.000000671 34 1 -0.000000141 -0.000000124 -0.000000151 35 1 -0.000000025 0.000000867 0.000000318 36 1 -0.000000022 0.000000118 0.000000021 37 1 0.000000057 -0.000000588 -0.000000189 38 1 -0.000000061 -0.000001275 -0.000000515 39 1 -0.000000553 -0.000001286 -0.000000912 40 1 -0.000000466 -0.000000581 -0.000000561 41 1 -0.000000253 0.000000144 -0.000000130 42 1 -0.000000046 0.000001137 0.000000409 43 1 0.000000248 0.000001399 0.000000725 44 1 0.000000570 0.000000415 0.000000581 45 1 0.000000462 0.000000040 0.000000327 46 1 -0.000000677 0.000000534 -0.000000285 47 1 -0.000000678 0.000000979 -0.000000116 48 1 -0.000000564 0.000000982 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 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 0.000000215 RMS 0.000000028 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= 1.59D-11 DEPred=-1.56D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.38610706D-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= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.753661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976599 6.695387 2 9 0 -1.994763 10.815138 2.800211 3 9 0 2.386987 9.360140 -0.036061 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111828 11.204074 5.090519 6 7 0 2.122456 10.931591 5.940784 7 7 0 2.691270 12.623059 4.552812 8 7 0 -0.489716 7.380876 6.490457 9 7 0 3.765527 4.212405 11.970408 10 6 0 3.042684 11.807288 5.578972 11 6 0 1.467974 12.209507 4.271974 12 6 0 -0.110350 10.433932 5.116188 13 6 0 -0.055258 9.193685 4.184244 14 6 0 -1.352899 8.342845 4.379038 15 6 0 -1.366133 7.118940 3.456153 16 6 0 -1.476024 7.894197 5.808476 17 6 0 -2.183968 7.277344 8.050512 18 6 0 -0.864692 7.031796 7.769187 19 6 0 2.980428 4.692470 11.260119 20 6 0 0.122878 6.437199 8.679385 21 6 0 -0.115400 6.360273 10.059252 22 6 0 0.815450 5.786636 10.908691 23 6 0 2.015182 5.282164 10.387291 24 6 0 2.268717 5.360231 9.011607 25 6 0 1.328082 5.933230 8.170889 26 6 0 0.068975 9.646648 2.734863 27 6 0 1.185372 9.289432 1.978296 28 6 0 1.299914 9.719915 0.665791 29 6 0 0.336109 10.505727 0.054413 30 6 0 -0.782377 10.869073 0.796878 31 6 0 -0.895020 10.438606 2.108456 32 1 0 4.000066 11.862237 6.079880 33 1 0 0.813346 12.606000 3.508319 34 1 0 0.898007 7.979858 5.329453 35 1 0 -2.211515 8.977306 4.142471 36 1 0 -2.733965 7.069984 8.957303 37 1 0 -1.029306 6.766919 10.479602 38 1 0 0.623715 5.734092 11.974934 39 1 0 3.197122 4.969633 8.608872 40 1 0 1.518954 5.987370 7.104962 41 1 0 1.958297 8.675421 2.423411 42 1 0 0.459676 10.823440 -0.974743 43 1 0 -1.569167 11.481956 0.371107 44 1 0 -0.941525 11.084428 4.839190 45 1 0 -0.251350 10.109633 6.148702 46 1 0 -0.485237 6.498888 3.638140 47 1 0 -2.260588 6.517146 3.635748 48 1 0 -1.365667 7.427284 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441377 3.879135 5.595351 2.844233 0.000000 6 N 5.931141 5.179599 6.185638 3.081493 1.348542 7 N 7.626786 5.319689 5.638882 4.495576 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683435 13.136013 9.004237 10.161615 10 C 7.211569 5.837957 6.160119 4.060432 2.081023 11 C 6.590690 4.012592 5.246203 3.808512 1.344526 12 C 4.083929 3.009996 5.825409 2.419676 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842879 15 C 3.712542 3.806220 5.595037 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262362 17 C 1.713050 6.333833 9.519681 4.973118 5.919716 18 C 2.540641 6.346767 8.770205 4.068425 5.337583 19 C 8.183175 11.567611 12.236952 7.970270 9.162784 20 C 3.979681 7.629904 9.467248 4.744796 6.048230 21 C 4.695255 8.721898 10.824809 6.068998 7.046759 22 C 6.069253 9.946385 11.620123 6.954996 7.955351 23 C 6.759237 10.210643 11.198857 6.757183 7.996303 24 C 6.292593 9.301328 9.893107 5.599193 7.131888 25 C 4.977816 7.982387 8.956507 4.461216 6.108784 26 C 5.260868 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922459 2.342249 3.607705 4.795986 4.704848 31 C 5.602154 1.352677 4.066154 3.684582 3.675062 32 H 7.998881 6.913075 6.802003 4.783996 3.123128 33 H 6.772061 3.405008 5.057132 4.299320 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244472 10.599507 6.036871 6.843453 37 H 4.419113 8.734600 11.356717 6.573227 7.301714 38 H 6.765920 10.809671 12.669702 7.977313 8.806482 39 H 7.118198 9.739924 9.729734 5.786004 7.456239 40 H 4.921998 7.361007 7.945016 3.610138 5.606936 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364169 2.554668 4.507664 5.765397 5.434870 44 H 4.146862 2.310684 6.149816 3.359343 2.072135 45 H 3.494257 3.840522 6.765638 2.719266 2.043479 46 H 4.204414 4.648742 5.471397 2.622320 5.176756 47 H 3.462207 4.386516 6.569988 3.940022 5.954565 48 H 4.608827 3.468039 4.877588 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430678 0.000000 9 N 9.176247 11.265605 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952648 0.000000 11 C 2.201441 1.321496 5.663028 11.335708 2.085602 12 C 2.431676 3.599826 3.369522 10.035445 3.470145 13 C 3.293659 4.409066 2.965408 10.001794 4.286424 14 C 4.606381 5.891157 2.475592 10.044288 5.723928 15 C 5.734104 6.925353 3.169182 10.357336 6.776772 16 C 4.710873 6.426909 1.304377 8.888130 5.981946 17 C 6.029076 8.036076 2.305424 7.756025 7.344848 18 C 5.241613 7.365606 1.377539 6.858436 6.547515 19 C 8.243669 10.390660 6.482215 1.162477 9.104941 20 C 5.630081 7.867027 2.461140 5.389752 6.853882 21 C 6.547269 8.798908 3.730690 4.829850 7.727638 22 C 7.270415 9.521165 4.875024 3.508333 8.343545 23 C 7.190199 9.401435 5.085708 2.591207 8.170248 24 C 6.363286 8.532765 4.248312 3.508910 7.344833 25 C 5.530643 7.726744 2.867738 4.831016 6.645484 26 C 4.018183 4.363530 4.421576 11.335377 4.647608 27 C 4.390459 4.473135 5.177654 11.501118 4.770123 28 C 5.474513 5.047084 6.526914 12.814299 5.615489 29 C 6.166178 5.501406 7.202037 13.905313 6.288112 30 C 5.907769 5.408302 6.683562 13.778331 6.195140 31 C 4.902543 4.858826 5.358723 12.559632 5.424323 32 H 2.100207 2.150286 6.356832 9.657808 1.081900 33 H 3.230216 2.148920 6.155732 12.279037 3.145710 34 H 3.253571 5.037686 1.905908 8.155896 4.394442 35 H 5.082958 6.123496 3.320574 10.941019 6.138317 36 H 6.899001 8.925769 3.349423 7.712844 8.199076 37 H 6.919463 9.124906 4.072025 5.633690 8.124199 38 H 8.103776 10.335402 5.833619 3.490922 9.145679 39 H 6.619557 8.676545 4.888205 3.492335 7.480486 40 H 5.115159 7.205565 2.520760 5.645366 6.206598 41 H 4.182005 4.544826 4.920312 10.692508 4.576249 42 H 7.113442 6.226757 8.275373 14.906756 7.112740 43 H 6.704647 6.077837 7.445167 14.691804 6.963969 44 H 3.259578 3.955578 4.080087 10.965186 4.116276 45 H 2.520675 4.186071 2.760385 9.208955 3.749305 46 H 5.634811 6.959332 2.985571 9.629314 6.662745 47 H 6.634124 7.914802 3.468628 10.540041 7.738632 48 H 6.076929 6.932233 4.175815 11.318473 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883162 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206959 4.782697 4.811631 3.912248 4.669269 18 C 6.669371 4.379721 4.263890 3.667466 4.342960 19 C 10.374369 8.959084 8.918763 8.913599 9.256470 20 C 7.386075 5.359538 5.276006 4.929746 5.473946 21 C 8.379332 6.405358 6.522849 6.142217 6.763196 22 C 9.258784 7.483820 7.588432 7.339776 7.878747 23 C 9.256599 7.670927 7.620007 7.537297 7.927655 24 C 8.367670 6.824712 6.587842 6.593390 6.867915 25 C 7.390045 5.626420 5.332685 5.231829 5.558187 26 C 3.299720 2.514494 1.523586 2.534746 2.994846 27 C 3.723930 3.582617 2.532694 3.619725 3.661322 28 C 4.385301 4.722785 3.806957 4.766753 4.653922 29 C 4.687408 5.081933 4.350877 5.121834 5.093112 30 C 4.351681 4.392881 3.848360 4.420316 4.634221 31 C 3.660688 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211550 6.628213 7.627509 33 H 1.081162 2.855930 3.585421 4.860582 5.904293 34 H 4.396937 2.661718 1.921872 2.470147 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125472 5.740528 5.870917 4.948538 5.668863 37 H 8.625127 6.561835 6.816854 6.309131 7.040327 38 H 10.098483 8.346840 8.551294 8.271047 8.857027 39 H 8.614778 7.279888 6.928052 7.069140 7.210639 40 H 6.836915 5.136318 4.614021 4.607219 4.787273 41 H 4.018379 3.823966 2.724617 3.859936 3.813270 42 H 5.519591 6.129934 5.434742 6.172662 6.057206 43 H 4.997031 5.073686 4.697672 5.095518 5.347395 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175740 46 H 6.068603 4.220158 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485251 3.716595 1.401809 26 C 3.860725 6.240631 5.749226 10.281071 6.755798 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214632 7.958929 12.719612 9.088174 31 C 4.527883 6.852955 6.606901 11.479987 7.760444 32 H 6.768054 7.946503 7.060650 8.903938 7.156889 33 H 5.721278 7.616428 7.214052 11.287630 8.079033 34 H 2.423391 4.170882 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603774 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779782 4.033574 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776674 8.662089 13.614937 9.866108 44 H 3.376800 5.133239 5.001461 9.872547 6.121829 45 H 2.554160 3.920938 3.532030 8.118906 4.475620 46 H 2.763857 4.791733 4.182526 8.565544 5.078166 47 H 2.689342 4.480392 4.393030 9.430203 5.579031 48 H 3.434341 5.703696 5.399234 10.233821 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070192 9.021978 7.912632 6.702626 27 C 8.693322 9.599916 9.351898 8.128944 7.045046 28 C 10.076082 10.982823 10.710406 9.465626 8.406323 29 C 10.839071 11.845461 11.699285 10.509159 9.368507 30 C 10.323067 11.429478 11.446218 10.350763 9.120999 31 C 8.969714 10.100033 10.178274 9.135240 7.873607 32 H 7.940030 8.388810 8.111160 7.339529 6.831174 33 H 9.098703 10.063262 10.119448 9.214416 8.156615 34 H 5.101083 5.995409 5.840150 4.722240 3.528088 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928287 4.248911 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244162 9.036103 8.656836 7.381813 6.399241 42 H 11.916360 12.911700 12.736608 11.525905 10.407251 43 H 11.054648 12.213261 12.312957 11.263353 10.000950 44 H 7.088665 8.245751 8.555104 7.776963 6.541114 45 H 5.419279 6.517965 6.812287 6.091288 4.901652 46 H 6.433248 7.420243 7.299558 6.144506 4.914663 47 H 6.774057 7.930407 8.086453 7.124108 5.812660 48 H 7.825996 8.928266 8.927696 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418156 7.181291 7.195015 33 H 3.148029 3.671375 4.079976 4.070426 3.593767 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335469 9.140027 10.509821 11.159194 10.518735 38 H 10.049613 10.624908 12.010026 12.843287 12.381197 39 H 8.134109 8.165313 9.447598 10.583595 10.567262 40 H 5.881370 6.107176 7.445992 8.457240 8.301751 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321363 3.651459 4.732508 5.438057 5.221070 47 H 4.004028 4.723067 5.635206 5.956305 5.402181 48 H 2.662844 3.187457 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025811 4.972412 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850862 8.751710 8.539456 5.213481 5.205135 37 H 9.141959 8.403238 9.278417 5.631145 6.814885 38 H 11.035687 9.149075 10.906082 7.020050 8.938928 39 H 9.429246 7.385696 9.487472 5.010186 8.078584 40 H 7.113778 6.459162 7.565711 2.740076 5.624274 41 H 3.368893 5.262545 4.235256 3.170663 4.520358 42 H 3.389605 7.961229 4.837401 6.929718 6.060476 43 H 2.135752 7.984426 4.096577 6.552621 4.572644 44 H 2.806449 5.153990 2.676933 3.641784 2.557002 45 H 4.104402 4.599010 3.786429 2.555021 3.024793 46 H 4.246084 7.405778 6.244997 2.639542 3.062179 47 H 4.424392 8.587175 6.821983 3.871033 2.512282 48 H 3.062545 7.870450 5.725235 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801725 10.082862 7.316247 5.416231 42 H 11.087530 12.242323 13.914831 11.558821 9.475827 43 H 9.723426 11.167126 13.133753 11.532069 9.223436 44 H 6.023907 7.103721 9.055104 8.290332 6.096530 45 H 4.826083 5.525907 7.338670 6.660630 4.587097 46 H 5.803139 6.868294 8.444928 6.372328 4.036990 47 H 5.371095 6.958217 8.858578 7.544094 5.157620 48 H 6.700427 8.105739 9.917376 8.081598 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490519 6.393224 6.056350 4.762132 4.403987 47 H 4.891514 6.870272 5.982080 4.903904 4.822649 48 H 3.550610 5.129078 4.542020 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601374168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2585 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 256. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000053 0.000000611 0.000000202 2 9 0.000000294 0.000001068 0.000000648 3 9 -0.000000325 0.000000498 -0.000000045 4 8 -0.000000122 -0.000000015 -0.000000103 5 7 0.000000561 -0.000000106 0.000000365 6 7 0.000000738 -0.000000601 0.000000310 7 7 0.000000869 -0.000000498 0.000000611 8 7 -0.000000282 0.000000066 -0.000000190 9 7 -0.000000461 -0.000002029 -0.000001128 10 6 0.000000847 -0.000000597 0.000000266 11 6 0.000000913 0.000000026 0.000000533 12 6 0.000000390 0.000000117 0.000000413 13 6 0.000000024 0.000000306 0.000000133 14 6 -0.000000143 0.000000677 0.000000148 15 6 -0.000000527 0.000000759 -0.000000094 16 6 0.000000034 0.000000327 0.000000038 17 6 -0.000000078 0.000000158 0.000000044 18 6 -0.000000154 -0.000000140 -0.000000143 19 6 -0.000000423 -0.000001707 -0.000000971 20 6 -0.000000197 -0.000000543 -0.000000311 21 6 -0.000000089 -0.000000722 -0.000000364 22 6 -0.000000097 -0.000001125 -0.000000569 23 6 -0.000000348 -0.000001306 -0.000000750 24 6 -0.000000463 -0.000001140 -0.000000724 25 6 -0.000000369 -0.000000756 -0.000000553 26 6 0.000000013 0.000000581 0.000000236 27 6 -0.000000156 0.000000434 0.000000059 28 6 -0.000000145 0.000000608 0.000000155 29 6 -0.000000038 0.000000997 0.000000351 30 6 0.000000136 0.000001128 0.000000510 31 6 0.000000197 0.000000891 0.000000496 32 1 0.000000859 -0.000001032 0.000000249 33 1 0.000000812 0.000000223 0.000000701 34 1 -0.000000153 -0.000000102 -0.000000153 35 1 -0.000000020 0.000000867 0.000000329 36 1 -0.000000008 0.000000130 0.000000044 37 1 0.000000046 -0.000000551 -0.000000185 38 1 -0.000000059 -0.000001246 -0.000000535 39 1 -0.000000590 -0.000001300 -0.000000920 40 1 -0.000000485 -0.000000604 -0.000000586 41 1 -0.000000246 0.000000153 -0.000000137 42 1 -0.000000044 0.000001140 0.000000406 43 1 0.000000242 0.000001400 0.000000723 44 1 0.000000586 0.000000440 0.000000557 45 1 0.000000455 0.000000015 0.000000374 46 1 -0.000000693 0.000000537 -0.000000294 47 1 -0.000000681 0.000000980 -0.000000113 48 1 -0.000000566 0.000000982 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 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 0.000000125 RMS 0.000000031 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.32D-11 DEPred=-1.75D-12 R=-7.52D+00 Trust test=-7.52D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.94897966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. 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 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57679 0.00000 0.00000 0.00001 0.00001 2.57680 D16 0.53666 0.00000 0.00000 0.00001 0.00001 0.53667 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60482 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 0.00000 0.00000 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D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.541580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976607 6.695388 2 9 0 -1.994763 10.815130 2.800209 3 9 0 2.386997 9.360151 -0.036056 4 8 0 1.081038 8.426395 4.479610 5 7 0 1.111821 11.204079 5.090518 6 7 0 2.122455 10.931596 5.940775 7 7 0 2.691247 12.623083 4.552816 8 7 0 -0.489714 7.380870 6.490454 9 7 0 3.765519 4.212386 11.970405 10 6 0 3.042674 11.807305 5.578965 11 6 0 1.467952 12.209523 4.271981 12 6 0 -0.110353 10.433929 5.116189 13 6 0 -0.055256 9.193683 4.184244 14 6 0 -1.352895 8.342840 4.379036 15 6 0 -1.366124 7.118934 3.456152 16 6 0 -1.476021 7.894194 5.808474 17 6 0 -2.183963 7.277353 8.050514 18 6 0 -0.864689 7.031798 7.769187 19 6 0 2.980422 4.692455 11.260117 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115384 6.360303 10.059256 22 6 0 0.815464 5.786662 10.908695 23 6 0 2.015178 5.282154 10.387290 24 6 0 2.268699 5.360189 9.011601 25 6 0 1.328067 5.933193 8.170884 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185378 9.289437 1.978298 28 6 0 1.299921 9.719921 0.665794 29 6 0 0.336115 10.505730 0.054415 30 6 0 -0.782374 10.869071 0.796878 31 6 0 -0.895018 10.438602 2.108455 32 1 0 4.000058 11.862257 6.079868 33 1 0 0.813316 12.606018 3.508334 34 1 0 0.898011 7.979857 5.329453 35 1 0 -2.211512 8.977297 4.142467 36 1 0 -2.733958 7.069998 8.957307 37 1 0 -1.029275 6.766979 10.479609 38 1 0 0.623741 5.734143 11.974941 39 1 0 3.197090 4.969564 8.608863 40 1 0 1.518926 5.987310 7.104954 41 1 0 1.958306 8.675428 2.423415 42 1 0 0.459683 10.823444 -0.974741 43 1 0 -1.569165 11.481951 0.371105 44 1 0 -0.941532 11.084421 4.839191 45 1 0 -0.251351 10.109629 6.148703 46 1 0 -0.485228 6.498883 3.638142 47 1 0 -2.260578 6.517138 3.635744 48 1 0 -1.365656 7.427276 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441366 3.879132 5.595347 2.844237 0.000000 6 N 5.931137 5.179595 6.185623 3.081490 1.348542 7 N 7.626773 5.319682 5.638886 4.495589 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375118 9 N 9.342812 12.683438 13.136016 9.004239 10.161630 10 C 7.211562 5.837951 6.160109 4.060437 2.081023 11 C 6.590675 4.012586 5.246212 3.808525 1.344526 12 C 4.083917 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806221 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262361 17 C 1.713050 6.333827 9.519682 4.973116 5.919708 18 C 2.540641 6.346764 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236955 7.970273 9.162798 20 C 3.979680 7.629903 9.467249 4.744796 6.048234 21 C 4.695256 8.721888 10.824802 6.068988 7.046741 22 C 6.069253 9.946377 11.620117 6.954988 7.955339 23 C 6.759236 10.210644 11.198859 6.757185 7.996314 24 C 6.292592 9.301338 9.893118 5.599206 7.131922 25 C 4.977815 7.982397 8.956519 4.461231 6.108817 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143126 30 C 6.922455 2.342249 3.607704 4.795986 4.704844 31 C 5.602149 1.352677 4.066154 3.684582 3.675059 32 H 7.998876 6.913069 6.801987 4.783999 3.123128 33 H 6.772042 3.405001 5.057156 4.299337 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843442 37 H 4.419114 8.734580 11.356702 6.573209 7.301675 38 H 6.765922 10.809658 12.669690 7.977301 8.806457 39 H 7.118196 9.739941 9.729754 5.786025 7.456291 40 H 4.921995 7.361025 7.945038 3.610168 5.606992 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364164 2.554668 4.507664 5.765397 5.434865 44 H 4.146845 2.310685 6.149817 3.359343 2.072134 45 H 3.494246 3.840525 6.765636 2.719265 2.043480 46 H 4.204420 4.648744 5.471404 2.622320 5.176759 47 H 3.462218 4.386515 6.569992 3.940022 5.954566 48 H 4.608833 3.468041 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430688 0.000000 9 N 9.176268 11.265634 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952678 0.000000 11 C 2.201441 1.321495 5.663036 11.335729 2.085602 12 C 2.431677 3.599826 3.369524 10.035451 3.470145 13 C 3.293656 4.409071 2.965409 10.001797 4.286425 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734103 6.925359 3.169179 10.357330 6.776774 16 C 4.710875 6.426911 1.304377 8.888129 5.981949 17 C 6.029074 8.036068 2.305424 7.756024 7.344845 18 C 5.241617 7.365609 1.377539 6.858436 6.547521 19 C 8.243688 10.390687 6.482214 1.162477 9.104969 20 C 5.630090 7.867037 2.461140 5.389751 6.853894 21 C 6.547254 8.798891 3.730687 4.829850 7.727624 22 C 7.270406 9.521156 4.875022 3.508333 8.343538 23 C 7.190216 9.401457 5.085707 2.591207 8.170271 24 C 6.363328 8.532815 4.248314 3.508909 7.344885 25 C 5.530684 7.726791 2.867741 4.831016 6.645533 26 C 4.018174 4.363532 4.421577 11.335380 4.647603 27 C 4.390446 4.473140 5.177655 11.501121 4.770116 28 C 5.474499 5.047086 6.526915 12.814302 5.615479 29 C 6.166166 5.501404 7.202038 13.905316 6.288101 30 C 5.907759 5.408297 6.683562 13.778334 6.195130 31 C 4.902536 4.858822 5.358723 12.559635 5.424316 32 H 2.100207 2.150286 6.356844 9.657845 1.081900 33 H 3.230217 2.148920 6.155737 12.279055 3.145710 34 H 3.253574 5.037699 1.905909 8.155899 4.394451 35 H 5.082959 6.123495 3.320574 10.941019 6.138318 36 H 6.898997 8.925758 3.349423 7.712841 8.199070 37 H 6.919427 9.124863 4.072020 5.633691 8.124160 38 H 8.103754 10.335376 5.833617 3.490922 9.145656 39 H 6.619620 8.676620 4.888208 3.492334 7.480563 40 H 5.115225 7.205638 2.520764 5.645366 6.206673 41 H 4.181993 4.544836 4.920314 10.692511 4.576244 42 H 7.113429 6.226754 8.275374 14.906759 7.112727 43 H 6.704638 6.077829 7.445167 14.691807 6.963959 44 H 3.259579 3.955575 4.080086 10.965190 4.116275 45 H 2.520678 4.186071 2.760387 9.208960 3.749307 46 H 5.634809 6.959342 2.985566 9.629305 6.662749 47 H 6.634123 7.914806 3.468625 10.540033 7.738634 48 H 6.076924 6.932237 4.175812 11.318466 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206948 4.782687 4.811627 3.912249 4.669274 18 C 6.669371 4.379717 4.263888 3.667465 4.342960 19 C 10.374388 8.959089 8.918765 8.913598 9.256464 20 C 7.386080 5.359536 5.276006 4.929745 5.473944 21 C 8.379313 6.405339 6.522839 6.142214 6.763199 22 C 9.258772 7.483806 7.588424 7.339773 7.878748 23 C 9.256614 7.670931 7.620008 7.537296 7.927650 24 C 8.367710 6.824732 6.587853 6.593391 6.867906 25 C 7.390083 5.626441 5.332698 5.231831 5.558177 26 C 3.299725 2.514494 1.523586 2.534747 2.994848 27 C 3.723940 3.582616 2.532694 3.619726 3.661325 28 C 4.385309 4.722784 3.806957 4.766754 4.653926 29 C 4.687411 5.081933 4.350877 5.121835 5.093115 30 C 4.351680 4.392881 3.848360 4.420316 4.634224 31 C 3.660687 3.108405 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211550 6.628215 7.627510 33 H 1.081162 2.855929 3.585429 4.860584 5.904302 34 H 4.396949 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125457 5.740516 5.870913 4.948538 5.668869 37 H 8.625085 6.561800 6.816834 6.309125 7.040333 38 H 10.098457 8.346817 8.551281 8.271043 8.857029 39 H 8.614840 7.279920 6.928072 7.069143 7.210627 40 H 6.836978 5.136356 4.614046 4.607223 4.787258 41 H 4.018391 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057210 43 H 4.997027 5.073687 4.697672 5.095517 5.347397 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068614 4.220159 2.782993 2.168398 1.092502 47 H 6.834470 4.707062 3.511153 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942206 3.762444 2.451172 2.423810 25 C 4.158053 3.762394 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749225 10.281073 6.755798 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122605 8.522774 7.897451 11.846484 8.739527 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214629 7.958928 12.719615 9.088174 31 C 4.527882 6.852951 6.606899 11.479989 7.760443 32 H 6.768059 7.946502 7.060659 8.903971 7.156904 33 H 5.721276 7.616413 7.214049 11.287647 8.079036 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825940 2.737570 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183332 5.881613 4.632053 2.674488 3.407300 40 H 3.779784 4.033569 2.685848 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746595 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515033 8.776670 8.662088 13.614940 9.866107 44 H 3.376794 5.133224 5.001453 9.872550 6.121826 45 H 2.554158 3.920926 3.532025 8.118909 4.475618 46 H 2.763857 4.791737 4.182526 8.565537 5.078162 47 H 2.689344 4.480401 4.393032 9.430197 5.579030 48 H 3.434342 5.703701 5.399233 10.233815 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029992 9.070184 9.021980 7.912643 6.702638 27 C 8.693313 9.599909 9.351899 8.128956 7.045058 28 C 10.076073 10.982816 10.710408 9.465637 8.406335 29 C 10.839062 11.845454 11.699286 10.509170 9.368518 30 C 10.323057 11.429471 11.446219 10.350773 9.121009 31 C 8.969704 10.100025 10.178276 9.135251 7.873617 32 H 7.940019 8.388806 8.111189 7.339588 6.831228 33 H 9.098682 10.063248 10.119461 9.214452 8.156649 34 H 5.101074 5.995403 5.840152 4.722251 3.528102 35 H 6.800795 8.069980 8.397429 7.540838 6.166306 36 H 2.928291 4.248913 5.272147 5.287057 4.290785 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244154 9.036096 8.656838 7.381826 6.399254 42 H 11.916352 12.911693 12.736609 11.525916 10.407262 43 H 11.054638 12.213254 12.312959 11.263363 10.000960 44 H 7.088645 8.245736 8.555105 7.776980 6.541131 45 H 5.419258 6.517949 6.812289 6.091306 4.901672 46 H 6.433249 7.420242 7.299552 6.144493 4.914650 47 H 6.774065 7.930412 8.086448 7.124094 5.812646 48 H 7.825997 8.928265 8.927691 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617060 5.600420 6.418141 7.181276 7.195003 33 H 3.148042 3.671396 4.079997 4.070441 3.593774 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335450 9.140010 10.509804 11.159177 10.518717 38 H 10.049600 10.624896 12.010014 12.843275 12.381184 39 H 8.134129 8.165333 9.447617 10.583614 10.567281 40 H 5.881393 6.107200 7.446014 8.457261 8.301770 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431461 46 H 3.321367 3.651465 4.732514 5.438063 5.221075 47 H 4.004029 4.723070 5.635209 5.956308 5.402182 48 H 2.662846 3.187459 3.923792 4.232183 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462250 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025819 4.972426 0.000000 35 H 2.829447 7.117593 4.766480 3.474616 0.000000 36 H 7.850858 8.751707 8.539437 5.213479 5.205135 37 H 9.141940 8.403201 9.278373 5.631129 6.814878 38 H 11.035674 9.149053 10.906055 7.020040 8.938924 39 H 9.429264 7.385783 9.487528 5.010205 8.078589 40 H 7.113798 6.459243 7.565768 2.740106 5.624280 41 H 3.368892 5.262536 4.235279 3.170663 4.520359 42 H 3.389605 7.961212 4.837416 6.929718 6.060475 43 H 2.135752 7.984413 4.096578 6.552621 4.572643 44 H 2.806450 5.153990 2.676925 3.641784 2.556999 45 H 4.104404 4.599013 3.786426 2.555021 3.024796 46 H 4.246087 7.405781 6.245011 2.639539 3.062179 47 H 4.424392 8.587177 6.821988 3.871031 2.512281 48 H 3.062547 7.870447 5.725245 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305465 0.000000 38 H 4.707947 2.456670 0.000000 39 H 6.301632 4.959088 4.305484 0.000000 40 H 4.763450 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801709 10.082850 7.316268 5.416257 42 H 11.087529 12.242306 13.914818 11.558840 9.475846 43 H 9.723422 11.167108 13.133740 11.532086 9.223454 44 H 6.023891 7.103684 9.055080 8.290361 6.096562 45 H 4.826071 5.525869 7.338645 6.660660 4.587135 46 H 5.803144 6.868299 8.444930 6.372310 4.036969 47 H 5.371105 6.958233 8.858588 7.544073 5.157595 48 H 6.700433 8.105743 9.917377 8.081586 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490525 6.393229 6.056353 4.762131 4.403987 47 H 4.891517 6.870275 5.982080 4.903901 4.822649 48 H 3.550612 5.129082 4.542023 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599282439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000017 0.000000586 0.000000250 2 9 0.000000341 0.000001056 0.000000637 3 9 -0.000000307 0.000000477 -0.000000050 4 8 -0.000000102 -0.000000023 -0.000000065 5 7 0.000000817 -0.000000219 0.000000528 6 7 0.000000426 -0.000000385 0.000000113 7 7 0.000001128 -0.000000288 0.000000427 8 7 -0.000000121 -0.000000026 -0.000000074 9 7 -0.000000407 -0.000002064 -0.000001077 10 6 0.000000820 -0.000000845 0.000000456 11 6 0.000000513 -0.000000240 0.000000629 12 6 0.000000541 0.000000299 0.000000373 13 6 0.000000019 0.000000348 0.000000179 14 6 -0.000000141 0.000000590 0.000000089 15 6 -0.000000562 0.000000816 -0.000000085 16 6 -0.000000192 0.000000391 0.000000118 17 6 -0.000000056 0.000000138 -0.000000005 18 6 -0.000000128 -0.000000071 -0.000000220 19 6 -0.000000529 -0.000001619 -0.000001075 20 6 -0.000000216 -0.000000530 -0.000000417 21 6 -0.000000097 -0.000000738 -0.000000311 22 6 -0.000000136 -0.000001137 -0.000000547 23 6 -0.000000245 -0.000001366 -0.000000714 24 6 -0.000000437 -0.000001126 -0.000000687 25 6 -0.000000392 -0.000000723 -0.000000574 26 6 0.000000010 0.000000549 0.000000225 27 6 -0.000000135 0.000000407 0.000000067 28 6 -0.000000190 0.000000662 0.000000096 29 6 -0.000000011 0.000000972 0.000000367 30 6 0.000000134 0.000001122 0.000000566 31 6 0.000000114 0.000000930 0.000000443 32 1 0.000000937 -0.000001009 0.000000260 33 1 0.000000843 0.000000272 0.000000666 34 1 -0.000000137 -0.000000123 -0.000000161 35 1 -0.000000013 0.000000885 0.000000324 36 1 -0.000000051 0.000000130 0.000000016 37 1 0.000000037 -0.000000597 -0.000000186 38 1 -0.000000087 -0.000001265 -0.000000551 39 1 -0.000000589 -0.000001259 -0.000000930 40 1 -0.000000456 -0.000000583 -0.000000568 41 1 -0.000000261 0.000000144 -0.000000124 42 1 -0.000000049 0.000001140 0.000000407 43 1 0.000000253 0.000001398 0.000000720 44 1 0.000000567 0.000000416 0.000000616 45 1 0.000000463 0.000000017 0.000000295 46 1 -0.000000664 0.000000534 -0.000000282 47 1 -0.000000670 0.000000978 -0.000000116 48 1 -0.000000565 0.000000977 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000226 RMS 0.000000041 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= -3.50D-11 DEPred=-7.54D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.89155256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.077820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976597 6.695387 2 9 0 -1.994763 10.815139 2.800211 3 9 0 2.386985 9.360138 -0.036062 4 8 0 1.081034 8.426395 4.479608 5 7 0 1.111830 11.204072 5.090520 6 7 0 2.122455 10.931589 5.940787 7 7 0 2.691276 12.623053 4.552814 8 7 0 -0.489716 7.380877 6.490457 9 7 0 3.765530 4.212411 11.970408 10 6 0 3.042686 11.807283 5.578975 11 6 0 1.467979 12.209503 4.271974 12 6 0 -0.110350 10.433932 5.116187 13 6 0 -0.055259 9.193685 4.184244 14 6 0 -1.352900 8.342847 4.379038 15 6 0 -1.366136 7.118942 3.456153 16 6 0 -1.476025 7.894198 5.808476 17 6 0 -2.183968 7.277342 8.050511 18 6 0 -0.864692 7.031796 7.769187 19 6 0 2.980430 4.692475 11.260119 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115403 6.360267 10.059251 22 6 0 0.815448 5.786632 10.908690 23 6 0 2.015183 5.282167 10.387291 24 6 0 2.268721 5.360239 9.011608 25 6 0 1.328085 5.933237 8.170889 26 6 0 0.068974 9.646648 2.734863 27 6 0 1.185370 9.289431 1.978295 28 6 0 1.299912 9.719914 0.665790 29 6 0 0.336108 10.505727 0.054413 30 6 0 -0.782378 10.869073 0.796878 31 6 0 -0.895020 10.438606 2.108456 32 1 0 4.000067 11.862231 6.079885 33 1 0 0.813353 12.605997 3.508318 34 1 0 0.898007 7.979859 5.329453 35 1 0 -2.211516 8.977307 4.142472 36 1 0 -2.733966 7.069981 8.957302 37 1 0 -1.029311 6.766908 10.479601 38 1 0 0.623711 5.734084 11.974932 39 1 0 3.197128 4.969647 8.608873 40 1 0 1.518959 5.987382 7.104964 41 1 0 1.958296 8.675419 2.423410 42 1 0 0.459675 10.823440 -0.974744 43 1 0 -1.569167 11.481956 0.371106 44 1 0 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6.333834 9.519681 4.973118 5.919717 18 C 2.540641 6.346767 8.770204 4.068425 5.337582 19 C 8.183175 11.567610 12.236951 7.970269 9.162779 20 C 3.979681 7.629904 9.467247 4.744795 6.048227 21 C 4.695255 8.721900 10.824810 6.069000 7.046761 22 C 6.069253 9.946386 11.620124 6.954997 7.955351 23 C 6.759237 10.210642 11.198856 6.757183 7.996299 24 C 6.292594 9.301326 9.893104 5.599190 7.131880 25 C 4.977817 7.982385 8.956504 4.461213 6.108776 26 C 5.260869 2.372478 3.623988 2.357418 3.010355 27 C 6.418399 3.621681 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143132 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602155 1.352677 4.066154 3.684582 3.675064 32 H 7.998880 6.913077 6.802008 4.783995 3.123128 33 H 6.772065 3.405011 5.057128 4.299317 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240118 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244473 10.599507 6.036871 6.843454 37 H 4.419112 8.734603 11.356720 6.573231 7.301719 38 H 6.765920 10.809673 12.669703 7.977315 8.806484 39 H 7.118198 9.739920 9.729730 5.785999 7.456228 40 H 4.921999 7.361003 7.945011 3.610132 5.606924 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364170 2.554668 4.507664 5.765397 5.434872 44 H 4.146866 2.310684 6.149815 3.359343 2.072135 45 H 3.494259 3.840521 6.765638 2.719267 2.043479 46 H 4.204412 4.648742 5.471396 2.622320 5.176755 47 H 3.462205 4.386515 6.569988 3.940023 5.954565 48 H 4.608825 3.468038 4.877588 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176239 11.265595 7.627330 0.000000 10 C 1.320823 1.357194 5.736003 9.952638 0.000000 11 C 2.201441 1.321496 5.663026 11.335701 2.085602 12 C 2.431676 3.599826 3.369522 10.035443 3.470144 13 C 3.293659 4.409066 2.965408 10.001793 4.286424 14 C 4.606380 5.891157 2.475593 10.044288 5.723928 15 C 5.734104 6.925352 3.169183 10.357338 6.776771 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029074 8.036076 2.305424 7.756025 7.344847 18 C 5.241610 7.365604 1.377539 6.858436 6.547511 19 C 8.243662 10.390651 6.482214 1.162477 9.104931 20 C 5.630076 7.867022 2.461140 5.389752 6.853876 21 C 6.547269 8.798908 3.730690 4.829850 7.727637 22 C 7.270413 9.521163 4.875024 3.508333 8.343542 23 C 7.190192 9.401427 5.085708 2.591207 8.170239 24 C 6.363275 8.532752 4.248312 3.508909 7.344819 25 C 5.530632 7.726733 2.867738 4.831016 6.645471 26 C 4.018185 4.363531 4.421576 11.335376 4.647610 27 C 4.390462 4.473135 5.177654 11.501116 4.770126 28 C 5.474516 5.047085 6.526913 12.814298 5.615493 29 C 6.166182 5.501409 7.202037 13.905312 6.288116 30 C 5.907772 5.408306 6.683562 13.778330 6.195144 31 C 4.902546 4.858829 5.358723 12.559631 5.424326 32 H 2.100207 2.150286 6.356827 9.657796 1.081900 33 H 3.230216 2.148920 6.155730 12.279031 3.145710 34 H 3.253570 5.037682 1.905907 8.155895 4.394439 35 H 5.082957 6.123496 3.320574 10.941018 6.138317 36 H 6.899000 8.925770 3.349423 7.712844 8.199075 37 H 6.919467 9.124911 4.072026 5.633690 8.124203 38 H 8.103776 10.335403 5.833620 3.490922 9.145679 39 H 6.619543 8.676527 4.888204 3.492335 7.480468 40 H 5.115144 7.205549 2.520759 5.645365 6.206580 41 H 4.182008 4.544825 4.920312 10.692507 4.576250 42 H 7.113446 6.226761 8.275373 14.906755 7.112744 43 H 6.704649 6.077841 7.445167 14.691803 6.963973 44 H 3.259577 3.955579 4.080088 10.965185 4.116276 45 H 2.520674 4.186071 2.760385 9.208954 3.749305 46 H 5.634811 6.959330 2.985572 9.629316 6.662744 47 H 6.634123 7.914801 3.468629 10.540043 7.738631 48 H 6.076930 6.932233 4.175815 11.318475 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503243 2.479218 17 C 7.206960 4.782699 4.811631 3.912248 4.669269 18 C 6.669370 4.379722 4.263890 3.667466 4.342960 19 C 10.374363 8.959082 8.918762 8.913598 9.256472 20 C 7.386072 5.359538 5.276006 4.929746 5.473947 21 C 8.379334 6.405361 6.522851 6.142218 6.763196 22 C 9.258784 7.483822 7.588433 7.339776 7.878748 23 C 9.256593 7.670926 7.620006 7.537297 7.927656 24 C 8.367660 6.824708 6.587839 6.593389 6.867918 25 C 7.390036 5.626416 5.332682 5.231829 5.558189 26 C 3.299720 2.514494 1.523586 2.534746 2.994845 27 C 3.723929 3.582617 2.532694 3.619725 3.661321 28 C 4.385301 4.722785 3.806957 4.766753 4.653922 29 C 4.687409 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634221 31 C 3.660690 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211550 6.628212 7.627509 33 H 1.081163 2.855930 3.585419 4.860582 5.904292 34 H 4.396933 2.661718 1.921872 2.470148 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125474 5.740530 5.870917 4.948538 5.668862 37 H 8.625134 6.561841 6.816857 6.309133 7.040327 38 H 10.098485 8.346844 8.551296 8.271048 8.857027 39 H 8.614764 7.279881 6.928048 7.069139 7.210643 40 H 6.836902 5.136311 4.614016 4.607218 4.787277 41 H 4.018376 3.823966 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172662 6.057206 43 H 4.997034 5.073686 4.697672 5.095518 5.347395 44 H 2.719048 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068602 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716594 1.401809 26 C 3.860726 6.240631 5.749226 10.281070 6.755798 27 C 4.868263 7.229990 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897451 11.846480 8.739526 29 C 6.573671 8.983921 8.545633 12.897837 9.538791 30 C 5.869169 8.214632 7.958929 12.719611 9.088174 31 C 4.527884 6.852955 6.606901 11.479986 7.760443 32 H 6.768052 7.946500 7.060646 8.903925 7.156882 33 H 5.721279 7.616431 7.214052 11.287625 8.079032 34 H 2.423391 4.170882 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862955 5.066141 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779782 4.033575 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515035 8.776675 8.662090 13.614936 9.866108 44 H 3.376802 5.133243 5.001463 9.872546 6.121831 45 H 2.554160 3.920939 3.532031 8.118905 4.475621 46 H 2.763857 4.791732 4.182527 8.565546 5.078167 47 H 2.689342 4.480391 4.393030 9.430205 5.579032 48 H 3.434341 5.703696 5.399234 10.233822 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030003 9.070193 9.021977 7.912630 6.702623 27 C 8.693323 9.599917 9.351897 8.128941 7.045043 28 C 10.076083 10.982823 10.710405 9.465623 8.406320 29 C 10.839072 11.845462 11.699284 10.509157 9.368504 30 C 10.323068 11.429480 11.446217 10.350760 9.120996 31 C 8.969715 10.100034 10.178274 9.135238 7.873604 32 H 7.940028 8.388806 8.111150 7.339513 6.831160 33 H 9.098706 10.063263 10.119444 9.214407 8.156607 34 H 5.101085 5.995410 5.840149 4.722237 3.528085 35 H 6.800798 8.069983 8.397428 7.540834 6.166302 36 H 2.928286 4.248911 5.272150 5.287063 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244163 9.036104 8.656835 7.381811 6.399238 42 H 11.916362 12.911701 12.736607 11.525902 10.407249 43 H 11.054649 12.213262 12.312957 11.263351 10.000948 44 H 7.088670 8.245754 8.555104 7.776960 6.541112 45 H 5.419283 6.517968 6.812287 6.091284 4.901648 46 H 6.433248 7.420244 7.299560 6.144509 4.914666 47 H 6.774056 7.930407 8.086455 7.124112 5.812664 48 H 7.825996 8.928267 8.927698 7.816111 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600434 6.418160 7.181296 7.195019 33 H 3.148028 3.671372 4.079973 4.070425 3.593768 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335472 9.140030 10.509824 11.159197 10.518738 38 H 10.049615 10.624910 12.010028 12.843289 12.381199 39 H 8.134105 8.165309 9.447593 10.583591 10.567259 40 H 5.881366 6.107172 7.445987 8.457236 8.301747 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651458 4.732507 5.438056 5.221069 47 H 4.004028 4.723066 5.635205 5.956305 5.402180 48 H 2.662844 3.187457 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025807 4.972409 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850863 8.751707 8.539459 5.213481 5.205135 37 H 9.141962 8.403241 9.278424 5.631148 6.814886 38 H 11.035689 9.149073 10.906086 7.020052 8.938928 39 H 9.429242 7.385675 9.487459 5.010182 8.078583 40 H 7.113774 6.459144 7.565699 2.740070 5.624273 41 H 3.368893 5.262548 4.235252 3.170663 4.520358 42 H 3.389605 7.961234 4.837400 6.929718 6.060476 43 H 2.135752 7.984430 4.096580 6.552621 4.572645 44 H 2.806449 5.153990 2.676934 3.641785 2.557002 45 H 4.104402 4.599010 3.786430 2.555021 3.024791 46 H 4.246083 7.405778 6.244995 2.639543 3.062179 47 H 4.424391 8.587174 6.821983 3.871033 2.512282 48 H 3.062544 7.870451 5.725234 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801728 10.082863 7.316242 5.416226 42 H 11.087530 12.242326 13.914832 11.558817 9.475823 43 H 9.723427 11.167130 13.133755 11.532065 9.223432 44 H 6.023911 7.103728 9.055109 8.290327 6.096525 45 H 4.826085 5.525914 7.338674 6.660624 4.587090 46 H 5.803138 6.868293 8.444929 6.372332 4.036995 47 H 5.371094 6.958215 8.858577 7.544099 5.157626 48 H 6.700426 8.105739 9.917376 8.081601 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529429 0.000000 45 H 4.562599 7.194342 6.082804 1.772396 0.000000 46 H 3.490518 6.393223 6.056349 4.762133 4.403988 47 H 4.891513 6.870272 5.982079 4.903904 4.822648 48 H 3.550610 5.129078 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602301163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000039 0.000000611 0.000000171 2 9 0.000000285 0.000001073 0.000000647 3 9 -0.000000332 0.000000503 -0.000000043 4 8 -0.000000145 0.000000002 -0.000000117 5 7 0.000000519 0.000000013 0.000000295 6 7 0.000000851 -0.000000707 0.000000396 7 7 0.000000698 -0.000000516 0.000000571 8 7 -0.000000293 0.000000081 -0.000000180 9 7 -0.000000460 -0.000002029 -0.000001127 10 6 0.000000833 -0.000000586 0.000000266 11 6 0.000001054 0.000000091 0.000000493 12 6 0.000000333 0.000000046 0.000000420 13 6 0.000000063 0.000000300 0.000000130 14 6 -0.000000147 0.000000657 0.000000167 15 6 -0.000000519 0.000000751 -0.000000102 16 6 0.000000007 0.000000376 -0.000000009 17 6 -0.000000055 0.000000173 0.000000037 18 6 -0.000000165 -0.000000188 -0.000000082 19 6 -0.000000370 -0.000001748 -0.000000923 20 6 -0.000000213 -0.000000531 -0.000000305 21 6 -0.000000086 -0.000000718 -0.000000362 22 6 -0.000000116 -0.000001106 -0.000000570 23 6 -0.000000380 -0.000001288 -0.000000749 24 6 -0.000000471 -0.000001136 -0.000000774 25 6 -0.000000345 -0.000000777 -0.000000554 26 6 0.000000030 0.000000578 0.000000237 27 6 -0.000000158 0.000000442 0.000000051 28 6 -0.000000135 0.000000595 0.000000171 29 6 -0.000000041 0.000001000 0.000000346 30 6 0.000000134 0.000001135 0.000000497 31 6 0.000000206 0.000000891 0.000000500 32 1 0.000000854 -0.000001033 0.000000250 33 1 0.000000837 0.000000192 0.000000747 34 1 -0.000000162 -0.000000098 -0.000000149 35 1 -0.000000019 0.000000862 0.000000333 36 1 0.000000000 0.000000122 0.000000053 37 1 0.000000046 -0.000000542 -0.000000192 38 1 -0.000000056 -0.000001241 -0.000000535 39 1 -0.000000591 -0.000001307 -0.000000921 40 1 -0.000000496 -0.000000607 -0.000000592 41 1 -0.000000248 0.000000157 -0.000000139 42 1 -0.000000044 0.000001140 0.000000405 43 1 0.000000239 0.000001402 0.000000723 44 1 0.000000586 0.000000442 0.000000552 45 1 0.000000455 0.000000025 0.000000400 46 1 -0.000000698 0.000000538 -0.000000298 47 1 -0.000000682 0.000000978 -0.000000115 48 1 -0.000000567 0.000000980 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 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 0.000000233 RMS 0.000000045 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= 1.23D-11 DEPred=-1.08D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.09710519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000031 0.000004 NO Predicted change in Energy=-1.660673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976607 6.695388 2 9 0 -1.994763 10.815129 2.800209 3 9 0 2.386999 9.360154 -0.036055 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111819 11.204080 5.090518 6 7 0 2.122457 10.931597 5.940770 7 7 0 2.691240 12.623090 4.552816 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765516 4.212382 11.970406 10 6 0 3.042672 11.807310 5.578962 11 6 0 1.467946 12.209528 4.271983 12 6 0 -0.110353 10.433927 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352894 8.342838 4.379035 15 6 0 -1.366121 7.118932 3.456152 16 6 0 -1.476020 7.894192 5.808474 17 6 0 -2.183962 7.277354 8.050514 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980420 4.692452 11.260118 20 6 0 0.122880 6.437197 8.679386 21 6 0 -0.115380 6.360312 10.059258 22 6 0 0.815467 5.786670 10.908696 23 6 0 2.015176 5.282152 10.387291 24 6 0 2.268693 5.360178 9.011601 25 6 0 1.328062 5.933183 8.170883 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289438 1.978299 28 6 0 1.299923 9.719923 0.665795 29 6 0 0.336116 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000057 11.862263 6.079862 33 1 0 0.813306 12.606024 3.508340 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977295 4.142466 36 1 0 -2.733957 7.069999 8.957307 37 1 0 -1.029267 6.766996 10.479611 38 1 0 0.623748 5.734159 11.974943 39 1 0 3.197081 4.969544 8.608861 40 1 0 1.518918 5.987292 7.104952 41 1 0 1.958308 8.675429 2.423415 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481951 0.371106 44 1 0 -0.941533 11.084418 4.839193 45 1 0 -0.251349 10.109627 6.148703 46 1 0 -0.485225 6.498881 3.638142 47 1 0 -2.260576 6.517136 3.635743 48 1 0 -1.365652 7.427274 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879130 5.595346 2.844238 0.000000 6 N 5.931138 5.179594 6.185617 3.081489 1.348542 7 N 7.626771 5.319678 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375120 9 N 9.342812 12.683438 13.136018 9.004240 10.161634 10 C 7.211562 5.837948 6.160104 4.060438 2.081023 11 C 6.590672 4.012582 5.246216 3.808530 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712550 3.806222 5.595042 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519682 4.973116 5.919707 18 C 2.540641 6.346764 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236957 7.970274 9.162802 20 C 3.979680 7.629903 9.467250 4.744796 6.048235 21 C 4.695256 8.721884 10.824800 6.068986 7.046736 22 C 6.069253 9.946374 11.620116 6.954986 7.955335 23 C 6.759236 10.210644 11.198861 6.757186 7.996317 24 C 6.292591 9.301341 9.893123 5.599210 7.131931 25 C 4.977814 7.982399 8.956523 4.461235 6.108827 26 C 5.260864 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998878 6.913066 6.801981 4.784000 3.123128 33 H 6.772037 3.404998 5.057165 4.299343 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036869 6.843441 37 H 4.419115 8.734574 11.356697 6.573204 7.301664 38 H 6.765922 10.809653 12.669687 7.977297 8.806450 39 H 7.118196 9.739946 9.729761 5.786032 7.456306 40 H 4.921994 7.361030 7.945045 3.610177 5.607009 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765397 5.434863 44 H 4.146840 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840526 6.765636 2.719265 2.043480 46 H 4.204421 4.648745 5.471406 2.622319 5.176760 47 H 3.462220 4.386515 6.569993 3.940022 5.954566 48 H 4.608834 3.468042 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176274 11.265643 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952687 0.000000 11 C 2.201441 1.321495 5.663038 11.335735 2.085602 12 C 2.431677 3.599826 3.369523 10.035451 3.470145 13 C 3.293654 4.409072 2.965409 10.001797 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925360 3.169178 10.357329 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029076 8.036067 2.305424 7.756023 7.344846 18 C 5.241620 7.365611 1.377539 6.858436 6.547524 19 C 8.243694 10.390695 6.482214 1.162477 9.104977 20 C 5.630094 7.867040 2.461140 5.389751 6.853899 21 C 6.547251 8.798887 3.730686 4.829850 7.727621 22 C 7.270405 9.521154 4.875021 3.508333 8.343537 23 C 7.190221 9.401464 5.085707 2.591207 8.170279 24 C 6.363340 8.532831 4.248315 3.508909 7.344900 25 C 5.530697 7.726805 2.867742 4.831016 6.645548 26 C 4.018171 4.363532 4.421577 11.335380 4.647601 27 C 4.390442 4.473141 5.177656 11.501122 4.770113 28 C 5.474493 5.047086 6.526915 12.814304 5.615475 29 C 6.166161 5.501402 7.202038 13.905317 6.288096 30 C 5.907755 5.408294 6.683562 13.778335 6.195125 31 C 4.902533 4.858820 5.358723 12.559635 5.424312 32 H 2.100207 2.150286 6.356848 9.657856 1.081900 33 H 3.230217 2.148920 6.155739 12.279061 3.145710 34 H 3.253575 5.037704 1.905909 8.155899 4.394454 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.899000 8.925757 3.349423 7.712840 8.199072 37 H 6.919418 9.124851 4.072018 5.633691 8.124150 38 H 8.103748 10.335370 5.833616 3.490922 9.145651 39 H 6.619637 8.676643 4.888209 3.492334 7.480586 40 H 5.115244 7.205661 2.520766 5.645366 6.206696 41 H 4.181988 4.544840 4.920315 10.692513 4.576242 42 H 7.113423 6.226752 8.275375 14.906760 7.112722 43 H 6.704634 6.077824 7.445167 14.691808 6.963954 44 H 3.259580 3.955574 4.080084 10.965190 4.116275 45 H 2.520680 4.186070 2.760386 9.208959 3.749308 46 H 5.634808 6.959346 2.985566 9.629304 6.662751 47 H 6.634123 7.914808 3.468625 10.540032 7.738635 48 H 6.076922 6.932238 4.175811 11.318465 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206946 4.782684 4.811626 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374393 8.959089 8.918765 8.913598 9.256463 20 C 7.386082 5.359536 5.276006 4.929745 5.473944 21 C 8.379308 6.405333 6.522835 6.142213 6.763199 22 C 9.258769 7.483802 7.588422 7.339773 7.878748 23 C 9.256618 7.670931 7.620009 7.537296 7.927649 24 C 8.367722 6.824737 6.587857 6.593392 6.867904 25 C 7.390094 5.626446 5.332701 5.231832 5.558175 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396953 2.661719 1.921873 2.470147 3.062148 35 H 4.899235 2.735832 2.167490 1.093492 2.153886 36 H 8.125455 5.740514 5.870912 4.948538 5.668870 37 H 8.625072 6.561790 6.816828 6.309123 7.040335 38 H 10.098449 8.346810 8.551277 8.271042 8.857030 39 H 8.614858 7.279929 6.928078 7.069145 7.210624 40 H 6.836997 5.136367 4.614053 4.607225 4.787254 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501356 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401810 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214628 7.958928 12.719615 9.088174 31 C 4.527882 6.852950 6.606899 11.479990 7.760443 32 H 6.768061 7.946505 7.060663 8.903982 7.156910 33 H 5.721275 7.616409 7.214048 11.287651 8.079037 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825939 2.737571 2.728297 4.581541 2.162642 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776669 8.662087 13.614940 9.866107 44 H 3.376791 5.133220 5.001450 9.872549 6.121823 45 H 2.554158 3.920924 3.532023 8.118908 4.475616 46 H 2.763857 4.791738 4.182526 8.565535 5.078162 47 H 2.689344 4.480402 4.393032 9.430196 5.579030 48 H 3.434342 5.703701 5.399233 10.233814 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029989 9.070182 9.021980 7.912647 6.702641 27 C 8.693311 9.599907 9.351901 8.128960 7.045062 28 C 10.076071 10.982814 10.710409 9.465641 8.406339 29 C 10.839060 11.845452 11.699287 10.509174 9.368521 30 C 10.323055 11.429469 11.446220 10.350776 9.121012 31 C 8.969701 10.100023 10.178276 9.135254 7.873620 32 H 7.940018 8.388807 8.111199 7.339606 6.831245 33 H 9.098676 10.063244 10.119464 9.214462 8.156659 34 H 5.101072 5.995401 5.840152 4.722255 3.528106 35 H 6.800794 8.069979 8.397429 7.540839 6.166307 36 H 2.928292 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656840 7.381830 6.399258 42 H 11.916349 12.911691 12.736610 11.525919 10.407265 43 H 11.054635 12.213251 12.312959 11.263366 10.000963 44 H 7.088638 8.245730 8.555104 7.776983 6.541135 45 H 5.419251 6.517944 6.812288 6.091310 4.901677 46 H 6.433250 7.420243 7.299550 6.144491 4.914647 47 H 6.774068 7.930414 8.086447 7.124091 5.812643 48 H 7.825997 8.928265 8.927690 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418135 7.181270 7.194997 33 H 3.148047 3.671404 4.080005 4.070446 3.593776 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335445 9.140005 10.509799 11.159172 10.518711 38 H 10.049597 10.624892 12.010011 12.843271 12.381180 39 H 8.134135 8.165340 9.447624 10.583620 10.567286 40 H 5.881400 6.107207 7.446021 8.457267 8.301776 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732516 5.438065 5.221076 47 H 4.004030 4.723070 5.635210 5.956308 5.402182 48 H 2.662846 3.187460 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972430 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850857 8.751711 8.539432 5.213479 5.205135 37 H 9.141934 8.403192 9.278359 5.631124 6.814876 38 H 11.035670 9.149049 10.906046 7.020037 8.938922 39 H 9.429269 7.385809 9.487546 5.010211 8.078590 40 H 7.113804 6.459267 7.565786 2.740115 5.624282 41 H 3.368892 5.262533 4.235288 3.170664 4.520359 42 H 3.389605 7.961205 4.837421 6.929718 6.060475 43 H 2.135752 7.984408 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556998 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246088 7.405782 6.245016 2.639538 3.062179 47 H 4.424393 8.587178 6.821990 3.871031 2.512281 48 H 3.062548 7.870446 5.725249 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801705 10.082847 7.316275 5.416265 42 H 11.087528 12.242301 13.914815 11.558846 9.475853 43 H 9.723421 11.167102 13.133736 11.532092 9.223460 44 H 6.023887 7.103671 9.055071 8.290368 6.096571 45 H 4.826069 5.525857 7.338637 6.660668 4.587145 46 H 5.803145 6.868301 8.444932 6.372307 4.036964 47 H 5.371107 6.958238 8.858591 7.544068 5.157588 48 H 6.700434 8.105744 9.917378 8.081584 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393231 6.056355 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550612 5.129083 4.542024 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598523270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000021 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2944 2778. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000055 0.000000571 0.000000279 2 9 0.000000344 0.000001053 0.000000637 3 9 -0.000000307 0.000000477 -0.000000045 4 8 -0.000000057 -0.000000035 -0.000000065 5 7 0.000000596 -0.000000331 0.000000491 6 7 0.000000526 -0.000000393 0.000000244 7 7 0.000001168 -0.000000460 0.000000601 8 7 -0.000000044 -0.000000045 -0.000000144 9 7 -0.000000442 -0.000002044 -0.000001108 10 6 0.000000849 -0.000000631 0.000000238 11 6 0.000000701 -0.000000097 0.000000619 12 6 0.000000501 0.000000258 0.000000345 13 6 -0.000000019 0.000000341 0.000000184 14 6 -0.000000146 0.000000583 0.000000107 15 6 -0.000000574 0.000000839 -0.000000073 16 6 -0.000000295 0.000000399 0.000000112 17 6 -0.000000110 0.000000145 -0.000000012 18 6 -0.000000163 -0.000000051 -0.000000168 19 6 -0.000000412 -0.000001683 -0.000000970 20 6 -0.000000195 -0.000000540 -0.000000424 21 6 -0.000000121 -0.000000725 -0.000000313 22 6 -0.000000207 -0.000001112 -0.000000525 23 6 -0.000000263 -0.000001359 -0.000000747 24 6 -0.000000420 -0.000001124 -0.000000736 25 6 -0.000000420 -0.000000701 -0.000000600 26 6 0.000000003 0.000000553 0.000000229 27 6 -0.000000112 0.000000395 0.000000054 28 6 -0.000000202 0.000000680 0.000000070 29 6 -0.000000004 0.000000962 0.000000381 30 6 0.000000143 0.000001113 0.000000571 31 6 0.000000082 0.000000955 0.000000424 32 1 0.000000880 -0.000001039 0.000000252 33 1 0.000000789 0.000000279 0.000000636 34 1 -0.000000130 -0.000000139 -0.000000150 35 1 -0.000000004 0.000000886 0.000000321 36 1 -0.000000048 0.000000138 0.000000001 37 1 0.000000053 -0.000000598 -0.000000186 38 1 -0.000000080 -0.000001260 -0.000000529 39 1 -0.000000576 -0.000001275 -0.000000934 40 1 -0.000000453 -0.000000590 -0.000000566 41 1 -0.000000256 0.000000138 -0.000000113 42 1 -0.000000050 0.000001140 0.000000412 43 1 0.000000255 0.000001396 0.000000720 44 1 0.000000569 0.000000435 0.000000623 45 1 0.000000472 0.000000009 0.000000309 46 1 -0.000000654 0.000000529 -0.000000280 47 1 -0.000000661 0.000000982 -0.000000117 48 1 -0.000000564 0.000000977 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000188 RMS 0.000000035 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= 2.23D-11 DEPred=-1.66D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.09344423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10849 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00001 -0.00001 2.57680 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54077 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00001 -0.00001 -0.60481 D19 -2.64493 -0.00000 0.00000 -0.00001 -0.00001 -2.64494 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 0.00000 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0.00081 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 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.801850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695387 2 9 0 -1.994763 10.815135 2.800210 3 9 0 2.386990 9.360144 -0.036059 4 8 0 1.081035 8.426394 4.479609 5 7 0 1.111826 11.204074 5.090520 6 7 0 2.122454 10.931590 5.940784 7 7 0 2.691266 12.623062 4.552817 8 7 0 -0.489716 7.380874 6.490455 9 7 0 3.765528 4.212405 11.970406 10 6 0 3.042681 11.807289 5.578974 11 6 0 1.467970 12.209509 4.271978 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366132 7.118939 3.456152 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183967 7.277345 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692470 11.260118 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115395 6.360283 10.059253 22 6 0 0.815455 5.786646 10.908692 23 6 0 2.015182 5.282164 10.387290 24 6 0 2.268712 5.360220 9.011604 25 6 0 1.328078 5.933219 8.170886 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185373 9.289433 1.978297 28 6 0 1.299916 9.719917 0.665792 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000063 11.862238 6.079882 33 1 0 0.813341 12.606004 3.508325 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142470 36 1 0 -2.733964 7.069986 8.957303 37 1 0 -1.029296 6.766938 10.479604 38 1 0 0.623725 5.734111 11.974935 39 1 0 3.197113 4.969614 8.608868 40 1 0 1.518945 5.987352 7.104959 41 1 0 1.958299 8.675422 2.423412 42 1 0 0.459679 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941527 11.084426 4.839190 45 1 0 -0.251352 10.109631 6.148702 46 1 0 -0.485236 6.498886 3.638139 47 1 0 -2.260587 6.517144 3.635745 48 1 0 -1.365666 7.427283 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441374 3.879135 5.595350 2.844233 0.000000 6 N 5.931139 5.179599 6.185635 3.081492 1.348542 7 N 7.626782 5.319690 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683434 13.136011 9.004235 10.161614 10 C 7.211566 5.837957 6.160118 4.060432 2.081023 11 C 6.590686 4.012592 5.246205 3.808515 1.344526 12 C 4.083926 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712543 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157546 2.930472 4.262361 17 C 1.713050 6.333832 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770205 4.068424 5.337581 19 C 8.183175 11.567610 12.236951 7.970269 9.162783 20 C 3.979681 7.629904 9.467247 4.744795 6.048228 21 C 4.695256 8.721894 10.824806 6.068994 7.046750 22 C 6.069253 9.946382 11.620119 6.954992 7.955342 23 C 6.759237 10.210642 11.198856 6.757182 7.996301 24 C 6.292593 9.301330 9.893109 5.599195 7.131894 25 C 4.977816 7.982389 8.956509 4.461220 6.108791 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602153 1.352677 4.066154 3.684582 3.675062 32 H 7.998878 6.913075 6.802001 4.783996 3.123128 33 H 6.772057 3.405009 5.057137 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036870 6.843448 37 H 4.419113 8.734593 11.356711 6.573221 7.301698 38 H 6.765921 10.809665 12.669696 7.977308 8.806469 39 H 7.118197 9.739928 9.729738 5.786009 7.456251 40 H 4.921997 7.361012 7.945021 3.610146 5.606951 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146859 2.310684 6.149815 3.359343 2.072134 45 H 3.494254 3.840523 6.765637 2.719267 2.043480 46 H 4.204415 4.648742 5.471399 2.622320 5.176756 47 H 3.462210 4.386515 6.569990 3.940023 5.954565 48 H 4.608828 3.468038 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176245 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952647 0.000000 11 C 2.201441 1.321496 5.663029 11.335707 2.085602 12 C 2.431676 3.599826 3.369522 10.035444 3.470145 13 C 3.293658 4.409068 2.965408 10.001793 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734104 6.925354 3.169182 10.357336 6.776772 16 C 4.710872 6.426910 1.304377 8.888129 5.981945 17 C 6.029073 8.036072 2.305424 7.756025 7.344845 18 C 5.241611 7.365604 1.377539 6.858436 6.547513 19 C 8.243667 10.390659 6.482214 1.162477 9.104940 20 C 5.630079 7.867025 2.461139 5.389752 6.853880 21 C 6.547259 8.798897 3.730689 4.829850 7.727627 22 C 7.270405 9.521155 4.875023 3.508333 8.343535 23 C 7.190197 9.401434 5.085707 2.591207 8.170246 24 C 6.363293 8.532773 4.248313 3.508909 7.344841 25 C 5.530651 7.726753 2.867739 4.831016 6.645493 26 C 4.018181 4.363532 4.421576 11.335376 4.647608 27 C 4.390457 4.473136 5.177654 11.501116 4.770122 28 C 5.474510 5.047085 6.526914 12.814298 5.615488 29 C 6.166177 5.501407 7.202037 13.905312 6.288111 30 C 5.907768 5.408303 6.683562 13.778330 6.195139 31 C 4.902543 4.858827 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356832 9.657807 1.081900 33 H 3.230216 2.148920 6.155732 12.279036 3.145710 34 H 3.253571 5.037688 1.905907 8.155895 4.394442 35 H 5.082958 6.123496 3.320574 10.941018 6.138317 36 H 6.898997 8.925764 3.349424 7.712843 8.199072 37 H 6.919446 9.124888 4.072023 5.633690 8.124181 38 H 8.103762 10.335386 5.833618 3.490922 9.145664 39 H 6.619571 8.676560 4.888205 3.492335 7.480502 40 H 5.115175 7.205583 2.520761 5.645365 6.206616 41 H 4.182003 4.544828 4.920312 10.692506 4.576248 42 H 7.113440 6.226758 8.275373 14.906754 7.112738 43 H 6.704646 6.077838 7.445167 14.691803 6.963969 44 H 3.259578 3.955578 4.080087 10.965185 4.116276 45 H 2.520675 4.186071 2.760385 9.208954 3.749306 46 H 5.634810 6.959334 2.985570 9.629313 6.662746 47 H 6.634123 7.914803 3.468628 10.540041 7.738632 48 H 6.076928 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206955 4.782694 4.811630 3.912248 4.669271 18 C 6.669369 4.379719 4.263889 3.667466 4.342960 19 C 10.374368 8.959083 8.918762 8.913598 9.256470 20 C 7.386073 5.359536 5.276005 4.929746 5.473946 21 C 8.379322 6.405351 6.522845 6.142216 6.763198 22 C 9.258775 7.483814 7.588428 7.339775 7.878749 23 C 9.256598 7.670926 7.620006 7.537296 7.927655 24 C 8.367677 6.824716 6.587844 6.593390 6.867914 25 C 7.390052 5.626425 5.332688 5.231830 5.558185 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396939 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125467 5.740525 5.870915 4.948538 5.668865 37 H 8.625111 6.561823 6.816847 6.309130 7.040330 38 H 10.098469 8.346831 8.551288 8.271046 8.857029 39 H 8.614791 7.279896 6.928057 7.069141 7.210637 40 H 6.836931 5.136329 4.614028 4.607220 4.787270 41 H 4.018381 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347395 44 H 2.719047 1.091203 2.188455 2.810204 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281070 6.755797 27 C 4.868264 7.229990 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983921 8.545633 12.897837 9.538790 30 C 5.869169 8.214631 7.958929 12.719611 9.088174 31 C 4.527883 6.852954 6.606900 11.479986 7.760443 32 H 6.768054 7.946499 7.060648 8.903936 7.156886 33 H 5.721278 7.616424 7.214050 11.287630 8.079032 34 H 2.423391 4.170881 3.155665 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609182 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133236 5.001459 9.872546 6.121828 45 H 2.554159 3.920934 3.532028 8.118905 4.475618 46 H 2.763857 4.791734 4.182527 8.565544 5.078166 47 H 2.689343 4.480395 4.393032 9.430204 5.579032 48 H 3.434341 5.703698 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021977 7.912634 6.702629 27 C 8.693318 9.599912 9.351896 8.128946 7.045048 28 C 10.076078 10.982819 10.710405 9.465627 8.406325 29 C 10.839067 11.845457 11.699284 10.509161 9.368509 30 C 10.323063 11.429475 11.446217 10.350764 9.121001 31 C 8.969710 10.100029 10.178273 9.135242 7.873609 32 H 7.940019 8.388799 8.111159 7.339538 6.831184 33 H 9.098694 10.063254 10.119447 9.214422 8.156622 34 H 5.101079 5.995406 5.840149 4.722242 3.528091 35 H 6.800797 8.069981 8.397428 7.540835 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656835 7.381816 6.399243 42 H 11.916357 12.911696 12.736606 11.525907 10.407253 43 H 11.054644 12.213258 12.312956 11.263355 10.000953 44 H 7.088659 8.245745 8.555103 7.776967 6.541119 45 H 5.419271 6.517958 6.812286 6.091292 4.901657 46 H 6.433249 7.420244 7.299558 6.144504 4.914660 47 H 6.774061 7.930411 8.086454 7.124106 5.812658 48 H 7.825997 8.928267 8.927696 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418154 7.181290 7.195014 33 H 3.148033 3.671380 4.079981 4.070430 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335462 9.140020 10.509815 11.159188 10.518729 38 H 10.049608 10.624902 12.010021 12.843282 12.381192 39 H 8.134114 8.165317 9.447602 10.583599 10.567267 40 H 5.881376 6.107183 7.445998 8.457246 8.301756 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025811 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850861 8.751705 8.539451 5.213480 5.205135 37 H 9.141952 8.403219 9.278401 5.631139 6.814883 38 H 11.035681 9.149057 10.906070 7.020046 8.938926 39 H 9.429250 7.385714 9.487484 5.010190 8.078585 40 H 7.113784 6.459181 7.565726 2.740084 5.624276 41 H 3.368893 5.262543 4.235261 3.170663 4.520359 42 H 3.389605 7.961227 4.837405 6.929718 6.060476 43 H 2.135752 7.984425 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676931 3.641785 2.557001 45 H 4.104402 4.599011 3.786428 2.555021 3.024792 46 H 4.246084 7.405779 6.245001 2.639542 3.062179 47 H 4.424391 8.587175 6.821985 3.871033 2.512282 48 H 3.062545 7.870450 5.725238 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082856 7.316251 5.416238 42 H 11.087530 12.242317 13.914825 11.558825 9.475832 43 H 9.723425 11.167120 13.133748 11.532073 9.223441 44 H 6.023904 7.103709 9.055095 8.290340 6.096540 45 H 4.826079 5.525894 7.338660 6.660638 4.587109 46 H 5.803140 6.868297 8.444931 6.372324 4.036985 47 H 5.371098 6.958224 8.858583 7.544089 5.157614 48 H 6.700429 8.105741 9.917377 8.081595 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601983484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000049 0.000000619 0.000000169 2 9 0.000000301 0.000001065 0.000000642 3 9 -0.000000329 0.000000498 -0.000000044 4 8 -0.000000163 0.000000018 -0.000000099 5 7 0.000000692 0.000000091 0.000000312 6 7 0.000000757 -0.000000685 0.000000344 7 7 0.000000682 -0.000000410 0.000000435 8 7 -0.000000244 0.000000045 -0.000000074 9 7 -0.000000438 -0.000002046 -0.000001106 10 6 0.000000804 -0.000000747 0.000000406 11 6 0.000000878 -0.000000009 0.000000485 12 6 0.000000395 0.000000099 0.000000415 13 6 0.000000101 0.000000313 0.000000150 14 6 -0.000000144 0.000000615 0.000000142 15 6 -0.000000527 0.000000755 -0.000000110 16 6 -0.000000085 0.000000416 0.000000011 17 6 0.000000007 0.000000169 0.000000014 18 6 -0.000000142 -0.000000196 -0.000000120 19 6 -0.000000388 -0.000001729 -0.000000941 20 6 -0.000000225 -0.000000518 -0.000000337 21 6 -0.000000066 -0.000000722 -0.000000382 22 6 -0.000000137 -0.000001097 -0.000000553 23 6 -0.000000385 -0.000001283 -0.000000767 24 6 -0.000000467 -0.000001131 -0.000000789 25 6 -0.000000368 -0.000000771 -0.000000533 26 6 0.000000035 0.000000567 0.000000223 27 6 -0.000000161 0.000000439 0.000000058 28 6 -0.000000140 0.000000604 0.000000159 29 6 -0.000000039 0.000000994 0.000000347 30 6 0.000000129 0.000001136 0.000000514 31 6 0.000000191 0.000000900 0.000000492 32 1 0.000000914 -0.000001022 0.000000274 33 1 0.000000874 0.000000194 0.000000768 34 1 -0.000000172 -0.000000092 -0.000000162 35 1 -0.000000019 0.000000867 0.000000332 36 1 -0.000000017 0.000000119 0.000000053 37 1 0.000000041 -0.000000554 -0.000000188 38 1 -0.000000057 -0.000001251 -0.000000540 39 1 -0.000000590 -0.000001299 -0.000000916 40 1 -0.000000485 -0.000000606 -0.000000579 41 1 -0.000000260 0.000000159 -0.000000138 42 1 -0.000000045 0.000001141 0.000000402 43 1 0.000000241 0.000001402 0.000000720 44 1 0.000000584 0.000000424 0.000000572 45 1 0.000000455 0.000000029 0.000000374 46 1 -0.000000694 0.000000540 -0.000000296 47 1 -0.000000681 0.000000974 -0.000000116 48 1 -0.000000567 0.000000976 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 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 0.000000200 RMS 0.000000035 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= -3.18D-11 DEPred=-7.80D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.16820881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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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 0.000022 0.000004 NO Predicted change in Energy=-8.523854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387000 9.360155 -0.036055 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111818 11.204080 5.090518 6 7 0 2.122457 10.931597 5.940770 7 7 0 2.691239 12.623091 4.552817 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765516 4.212381 11.970406 10 6 0 3.042671 11.807310 5.578962 11 6 0 1.467945 12.209529 4.271983 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352893 8.342838 4.379035 15 6 0 -1.366121 7.118931 3.456152 16 6 0 -1.476020 7.894192 5.808474 17 6 0 -2.183962 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980420 4.692452 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115379 6.360314 10.059258 22 6 0 0.815468 5.786672 10.908697 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268692 5.360175 9.011600 25 6 0 1.328061 5.933181 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289438 1.978299 28 6 0 1.299923 9.719923 0.665795 29 6 0 0.336116 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000057 11.862263 6.079862 33 1 0 0.813305 12.606025 3.508341 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733957 7.070000 8.957307 37 1 0 -1.029266 6.766999 10.479611 38 1 0 0.623750 5.734162 11.974944 39 1 0 3.197079 4.969540 8.608860 40 1 0 1.518917 5.987289 7.104951 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481951 0.371106 44 1 0 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6.333826 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236957 7.970274 9.162802 20 C 3.979680 7.629903 9.467250 4.744796 6.048235 21 C 4.695256 8.721883 10.824799 6.068985 7.046734 22 C 6.069253 9.946374 11.620115 6.954985 7.955334 23 C 6.759236 10.210644 11.198861 6.757186 7.996317 24 C 6.292591 9.301341 9.893123 5.599210 7.131933 25 C 4.977814 7.982400 8.956524 4.461236 6.108829 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998877 6.913066 6.801980 4.784000 3.123128 33 H 6.772036 3.404997 5.057166 4.299343 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843440 37 H 4.419115 8.734572 11.356697 6.573203 7.301661 38 H 6.765922 10.809652 12.669686 7.977296 8.806448 39 H 7.118195 9.739946 9.729762 5.786033 7.456308 40 H 4.921994 7.361032 7.945046 3.610179 5.607012 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434863 44 H 4.146839 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840526 6.765636 2.719264 2.043480 46 H 4.204421 4.648745 5.471406 2.622319 5.176759 47 H 3.462221 4.386515 6.569993 3.940022 5.954566 48 H 4.608834 3.468042 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430692 0.000000 9 N 9.176274 11.265644 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952688 0.000000 11 C 2.201441 1.321495 5.663038 11.335736 2.085602 12 C 2.431677 3.599826 3.369523 10.035451 3.470145 13 C 3.293654 4.409072 2.965409 10.001797 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925360 3.169178 10.357328 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036067 2.305424 7.756023 7.344846 18 C 5.241620 7.365611 1.377539 6.858436 6.547524 19 C 8.243694 10.390696 6.482214 1.162477 9.104978 20 C 5.630094 7.867041 2.461139 5.389751 6.853899 21 C 6.547250 8.798885 3.730686 4.829850 7.727620 22 C 7.270404 9.521153 4.875021 3.508333 8.343536 23 C 7.190222 9.401465 5.085707 2.591207 8.170279 24 C 6.363342 8.532833 4.248315 3.508909 7.344903 25 C 5.530699 7.726808 2.867742 4.831016 6.645550 26 C 4.018171 4.363532 4.421577 11.335380 4.647601 27 C 4.390442 4.473141 5.177656 11.501122 4.770113 28 C 5.474493 5.047086 6.526915 12.814304 5.615475 29 C 6.166161 5.501402 7.202038 13.905317 6.288096 30 C 5.907755 5.408293 6.683563 13.778335 6.195125 31 C 4.902532 4.858819 5.358723 12.559635 5.424312 32 H 2.100207 2.150286 6.356849 9.657857 1.081900 33 H 3.230217 2.148920 6.155739 12.279061 3.145710 34 H 3.253575 5.037704 1.905909 8.155899 4.394454 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898999 8.925756 3.349423 7.712840 8.199071 37 H 6.919415 9.124848 4.072018 5.633691 8.124147 38 H 8.103746 10.335368 5.833615 3.490922 9.145649 39 H 6.619641 8.676647 4.888209 3.492334 7.480590 40 H 5.115248 7.205665 2.520767 5.645366 6.206700 41 H 4.181988 4.544840 4.920315 10.692513 4.576242 42 H 7.113423 6.226751 8.275375 14.906760 7.112722 43 H 6.704634 6.077824 7.445167 14.691808 6.963953 44 H 3.259580 3.955574 4.080084 10.965190 4.116275 45 H 2.520680 4.186070 2.760386 9.208959 3.749308 46 H 5.634808 6.959346 2.985565 9.629303 6.662750 47 H 6.634123 7.914808 3.468625 10.540032 7.738635 48 H 6.076922 6.932238 4.175811 11.318464 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206945 4.782684 4.811626 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374394 8.959089 8.918766 8.913598 9.256463 20 C 7.386082 5.359535 5.276006 4.929745 5.473943 21 C 8.379306 6.405332 6.522835 6.142212 6.763199 22 C 9.258768 7.483801 7.588421 7.339772 7.878748 23 C 9.256619 7.670931 7.620009 7.537296 7.927649 24 C 8.367724 6.824738 6.587857 6.593392 6.867903 25 C 7.390096 5.626447 5.332702 5.231832 5.558175 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396953 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125454 5.740513 5.870912 4.948538 5.668870 37 H 8.625070 6.561788 6.816827 6.309123 7.040335 38 H 10.098447 8.346808 8.551276 8.271042 8.857030 39 H 8.614862 7.279930 6.928079 7.069145 7.210623 40 H 6.837000 5.136369 4.614055 4.607225 4.787253 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214628 7.958928 12.719615 9.088174 31 C 4.527882 6.852950 6.606899 11.479990 7.760443 32 H 6.768061 7.946505 7.060663 8.903983 7.156911 33 H 5.721275 7.616408 7.214048 11.287652 8.079037 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737571 2.728297 4.581541 2.162642 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776669 8.662087 13.614940 9.866107 44 H 3.376791 5.133219 5.001450 9.872549 6.121823 45 H 2.554158 3.920923 3.532023 8.118908 4.475616 46 H 2.763857 4.791738 4.182525 8.565534 5.078161 47 H 2.689344 4.480403 4.393032 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029989 9.070181 9.021980 7.912647 6.702642 27 C 8.693310 9.599907 9.351901 8.128960 7.045063 28 C 10.076070 10.982813 10.710409 9.465642 8.406339 29 C 10.839059 11.845451 11.699287 10.509174 9.368522 30 C 10.323054 11.429468 11.446220 10.350777 9.121013 31 C 8.969700 10.100022 10.178276 9.135254 7.873621 32 H 7.940016 8.388806 8.111200 7.339609 6.831248 33 H 9.098675 10.063243 10.119465 9.214464 8.156661 34 H 5.101071 5.995400 5.840152 4.722255 3.528107 35 H 6.800793 8.069979 8.397429 7.540839 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036095 8.656840 7.381831 6.399259 42 H 11.916349 12.911691 12.736610 11.525920 10.407266 43 H 11.054634 12.213251 12.312959 11.263366 10.000964 44 H 7.088636 8.245729 8.555104 7.776984 6.541136 45 H 5.419250 6.517942 6.812288 6.091311 4.901678 46 H 6.433250 7.420242 7.299550 6.144490 4.914646 47 H 6.774068 7.930414 8.086447 7.124090 5.812641 48 H 7.825997 8.928265 8.927690 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600415 6.418135 7.181270 7.194997 33 H 3.148047 3.671405 4.080005 4.070446 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335444 9.140004 10.509798 11.159170 10.518710 38 H 10.049596 10.624892 12.010010 12.843270 12.381180 39 H 8.134136 8.165341 9.447625 10.583621 10.567287 40 H 5.881401 6.107209 7.446022 8.457268 8.301778 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732516 5.438065 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972431 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850857 8.751710 8.539431 5.213479 5.205135 37 H 9.141933 8.403189 9.278357 5.631123 6.814876 38 H 11.035669 9.149047 10.906044 7.020036 8.938922 39 H 9.429270 7.385813 9.487548 5.010212 8.078591 40 H 7.113805 6.459272 7.565789 2.740117 5.624282 41 H 3.368892 5.262533 4.235289 3.170664 4.520359 42 H 3.389605 7.961204 4.837421 6.929718 6.060475 43 H 2.135752 7.984407 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556998 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405782 6.245016 2.639538 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870446 5.725249 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763446 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801704 10.082847 7.316276 5.416267 42 H 11.087528 12.242300 13.914814 11.558847 9.475854 43 H 9.723421 11.167101 13.133735 11.532093 9.223461 44 H 6.023886 7.103669 9.055069 8.290370 6.096573 45 H 4.826068 5.525855 7.338635 6.660669 4.587147 46 H 5.803145 6.868301 8.444932 6.372305 4.036963 47 H 5.371107 6.958239 8.858591 7.544066 5.157586 48 H 6.700434 8.105744 9.917377 8.081583 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393231 6.056355 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129083 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598625779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1350 735. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000012 0.000000575 0.000000258 2 9 0.000000335 0.000001061 0.000000637 3 9 -0.000000312 0.000000479 -0.000000045 4 8 -0.000000086 -0.000000028 -0.000000073 5 7 0.000000595 -0.000000279 0.000000475 6 7 0.000000534 -0.000000378 0.000000215 7 7 0.000001122 -0.000000397 0.000000511 8 7 -0.000000114 -0.000000038 -0.000000105 9 7 -0.000000491 -0.000002012 -0.000001153 10 6 0.000000837 -0.000000711 0.000000326 11 6 0.000000739 -0.000000140 0.000000648 12 6 0.000000495 0.000000229 0.000000363 13 6 0.000000006 0.000000366 0.000000176 14 6 -0.000000148 0.000000602 0.000000101 15 6 -0.000000556 0.000000821 -0.000000075 16 6 -0.000000221 0.000000378 0.000000106 17 6 -0.000000067 0.000000127 0.000000013 18 6 -0.000000130 -0.000000052 -0.000000206 19 6 -0.000000173 -0.000001835 -0.000000754 20 6 -0.000000210 -0.000000537 -0.000000404 21 6 -0.000000115 -0.000000723 -0.000000383 22 6 -0.000000339 -0.000001057 -0.000000482 23 6 -0.000000367 -0.000001292 -0.000000822 24 6 -0.000000408 -0.000001102 -0.000000905 25 6 -0.000000465 -0.000000682 -0.000000582 26 6 0.000000010 0.000000545 0.000000237 27 6 -0.000000131 0.000000402 0.000000063 28 6 -0.000000187 0.000000661 0.000000082 29 6 -0.000000010 0.000000969 0.000000373 30 6 0.000000135 0.000001119 0.000000564 31 6 0.000000105 0.000000938 0.000000437 32 1 0.000000887 -0.000001021 0.000000245 33 1 0.000000808 0.000000267 0.000000648 34 1 -0.000000119 -0.000000142 -0.000000150 35 1 -0.000000012 0.000000882 0.000000324 36 1 -0.000000047 0.000000135 0.000000006 37 1 0.000000054 -0.000000613 -0.000000184 38 1 -0.000000067 -0.000001286 -0.000000508 39 1 -0.000000542 -0.000001274 -0.000000914 40 1 -0.000000444 -0.000000579 -0.000000554 41 1 -0.000000253 0.000000138 -0.000000117 42 1 -0.000000049 0.000001140 0.000000410 43 1 0.000000254 0.000001399 0.000000721 44 1 0.000000570 0.000000438 0.000000616 45 1 0.000000465 0.000000012 0.000000310 46 1 -0.000000666 0.000000534 -0.000000283 47 1 -0.000000670 0.000000979 -0.000000115 48 1 -0.000000566 0.000000980 -0.000000049 ------------------------------------------------------------------- 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 0.000000256 RMS 0.000000049 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 2.18D-11 DEPred=-8.52D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.88744442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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-0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.037863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976598 6.695387 2 9 0 -1.994763 10.815140 2.800212 3 9 0 2.386984 9.360136 -0.036062 4 8 0 1.081033 8.426395 4.479609 5 7 0 1.111831 11.204072 5.090520 6 7 0 2.122455 10.931590 5.940789 7 7 0 2.691278 12.623051 4.552813 8 7 0 -0.489717 7.380877 6.490457 9 7 0 3.765531 4.212411 11.970407 10 6 0 3.042686 11.807283 5.578976 11 6 0 1.467981 12.209501 4.271972 12 6 0 -0.110350 10.433933 5.116187 13 6 0 -0.055259 9.193685 4.184244 14 6 0 -1.352901 8.342847 4.379039 15 6 0 -1.366137 7.118942 3.456153 16 6 0 -1.476025 7.894198 5.808477 17 6 0 -2.183969 7.277342 8.050511 18 6 0 -0.864692 7.031796 7.769187 19 6 0 2.980431 4.692475 11.260119 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115405 6.360264 10.059251 22 6 0 0.815446 5.786629 10.908690 23 6 0 2.015183 5.282168 10.387291 24 6 0 2.268722 5.360243 9.011608 25 6 0 1.328087 5.933241 8.170890 26 6 0 0.068974 9.646648 2.734863 27 6 0 1.185370 9.289431 1.978295 28 6 0 1.299912 9.719913 0.665790 29 6 0 0.336108 10.505726 0.054413 30 6 0 -0.782378 10.869073 0.796878 31 6 0 -0.895020 10.438606 2.108456 32 1 0 4.000067 11.862231 6.079887 33 1 0 0.813356 12.605994 3.508315 34 1 0 0.898006 7.979858 5.329453 35 1 0 -2.211516 8.977308 4.142473 36 1 0 -2.733966 7.069981 8.957302 37 1 0 -1.029314 6.766902 10.479600 38 1 0 0.623709 5.734078 11.974931 39 1 0 3.197131 4.969654 8.608873 40 1 0 1.518961 5.987388 7.104964 41 1 0 1.958295 8.675418 2.423410 42 1 0 0.459675 10.823439 -0.974744 43 1 0 -1.569167 11.481957 0.371107 44 1 0 -0.941523 11.084431 4.839189 45 1 0 -0.251351 10.109634 6.148701 46 1 0 -0.485241 6.498889 3.638139 47 1 0 -2.260592 6.517149 3.635748 48 1 0 -1.365672 7.427286 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916309 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441379 3.879137 5.595352 2.844231 0.000000 6 N 5.931141 5.179601 6.185644 3.081494 1.348542 7 N 7.626789 5.319693 5.638881 4.495572 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375111 9 N 9.342813 12.683434 13.136011 9.004235 10.161609 10 C 7.211569 5.837960 6.160124 4.060431 2.081023 11 C 6.590694 4.012595 5.246199 3.808508 1.344526 12 C 4.083932 3.009996 5.825409 2.419676 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874924 2.437443 3.842878 15 C 3.712540 3.806219 5.595037 2.957285 5.049729 16 C 1.734629 4.225003 7.157545 2.930473 4.262361 17 C 1.713050 6.333834 9.519680 4.973118 5.919717 18 C 2.540641 6.346768 8.770204 4.068425 5.337582 19 C 8.183176 11.567610 12.236950 7.970269 9.162779 20 C 3.979681 7.629904 9.467247 4.744795 6.048227 21 C 4.695255 8.721901 10.824811 6.069000 7.046763 22 C 6.069253 9.946387 11.620124 6.954997 7.955353 23 C 6.759237 10.210642 11.198855 6.757182 7.996298 24 C 6.292594 9.301325 9.893102 5.599188 7.131877 25 C 4.977817 7.982384 8.956503 4.461212 6.108773 26 C 5.260869 2.372478 3.623988 2.357418 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143132 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602155 1.352677 4.066154 3.684582 3.675064 32 H 7.998880 6.913078 6.802011 4.783996 3.123128 33 H 6.772067 3.405011 5.057124 4.299315 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240118 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447724 7.244473 10.599507 6.036871 6.843454 37 H 4.419112 8.734606 11.356721 6.573232 7.301724 38 H 6.765920 10.809674 12.669704 7.977316 8.806487 39 H 7.118199 9.739918 9.729727 5.785996 7.456223 40 H 4.921999 7.361001 7.945008 3.610129 5.606919 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364170 2.554668 4.507664 5.765397 5.434872 44 H 4.146867 2.310684 6.149815 3.359343 2.072135 45 H 3.494259 3.840521 6.765638 2.719267 2.043479 46 H 4.204412 4.648741 5.471395 2.622321 5.176755 47 H 3.462204 4.386515 6.569987 3.940023 5.954565 48 H 4.608825 3.468037 4.877587 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176239 11.265593 7.627330 0.000000 10 C 1.320823 1.357194 5.736003 9.952637 0.000000 11 C 2.201441 1.321496 5.663026 11.335700 2.085602 12 C 2.431676 3.599826 3.369522 10.035443 3.470145 13 C 3.293660 4.409065 2.965408 10.001793 4.286424 14 C 4.606381 5.891156 2.475593 10.044288 5.723928 15 C 5.734106 6.925351 3.169183 10.357339 6.776772 16 C 4.710872 6.426909 1.304377 8.888130 5.981944 17 C 6.029074 8.036077 2.305424 7.756025 7.344847 18 C 5.241610 7.365604 1.377539 6.858437 6.547511 19 C 8.243661 10.390650 6.482215 1.162477 9.104930 20 C 5.630076 7.867022 2.461139 5.389752 6.853876 21 C 6.547271 8.798911 3.730690 4.829850 7.727640 22 C 7.270415 9.521165 4.875024 3.508333 8.343544 23 C 7.190192 9.401426 5.085708 2.591207 8.170238 24 C 6.363272 8.532748 4.248312 3.508910 7.344815 25 C 5.530629 7.726728 2.867737 4.831017 6.645468 26 C 4.018186 4.363530 4.421576 11.335375 4.647611 27 C 4.390464 4.473134 5.177653 11.501116 4.770127 28 C 5.474518 5.047084 6.526913 12.814297 5.615494 29 C 6.166184 5.501408 7.202036 13.905311 6.288117 30 C 5.907773 5.408305 6.683562 13.778330 6.195144 31 C 4.902547 4.858829 5.358723 12.559631 5.424327 32 H 2.100207 2.150286 6.356827 9.657794 1.081900 33 H 3.230216 2.148920 6.155730 12.279030 3.145710 34 H 3.253571 5.037681 1.905907 8.155895 4.394439 35 H 5.082958 6.123496 3.320574 10.941019 6.138317 36 H 6.899000 8.925771 3.349423 7.712845 8.199075 37 H 6.919471 9.124917 4.072026 5.633690 8.124208 38 H 8.103779 10.335407 5.833620 3.490922 9.145683 39 H 6.619538 8.676520 4.888203 3.492335 7.480461 40 H 5.115138 7.205542 2.520758 5.645366 6.206574 41 H 4.182010 4.544824 4.920311 10.692506 4.576251 42 H 7.113447 6.226760 8.275373 14.906754 7.112745 43 H 6.704650 6.077841 7.445167 14.691803 6.963974 44 H 3.259577 3.955579 4.080089 10.965185 4.116276 45 H 2.520673 4.186071 2.760385 9.208954 3.749304 46 H 5.634812 6.959329 2.985572 9.629317 6.662745 47 H 6.634124 7.914801 3.468629 10.540044 7.738632 48 H 6.076931 6.932232 4.175816 11.318475 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519003 1.503243 2.479218 17 C 7.206961 4.782700 4.811631 3.912248 4.669268 18 C 6.669371 4.379722 4.263890 3.667466 4.342960 19 C 10.374362 8.959082 8.918762 8.913599 9.256472 20 C 7.386072 5.359538 5.276006 4.929746 5.473947 21 C 8.379336 6.405363 6.522852 6.142218 6.763196 22 C 9.258786 7.483824 7.588434 7.339777 7.878748 23 C 9.256592 7.670926 7.620006 7.537297 7.927657 24 C 8.367656 6.824706 6.587838 6.593389 6.867918 25 C 7.390032 5.626414 5.332681 5.231829 5.558190 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582617 2.532694 3.619725 3.661321 28 C 4.385299 4.722785 3.806957 4.766753 4.653922 29 C 4.687408 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634220 31 C 3.660689 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211551 6.628213 7.627510 33 H 1.081162 2.855930 3.585418 4.860581 5.904290 34 H 4.396933 2.661718 1.921873 2.470148 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125475 5.740531 5.870917 4.948537 5.668862 37 H 8.625139 6.561845 6.816859 6.309133 7.040326 38 H 10.098489 8.346846 8.551297 8.271048 8.857026 39 H 8.614758 7.279878 6.928046 7.069139 7.210643 40 H 6.836895 5.136307 4.614013 4.607217 4.787278 41 H 4.018374 3.823966 2.724617 3.859936 3.813269 42 H 5.519591 6.129934 5.434742 6.172662 6.057205 43 H 4.997033 5.073686 4.697672 5.095518 5.347394 44 H 2.719049 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068600 4.220159 2.782992 2.168397 1.092503 47 H 6.834465 4.707062 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716595 1.401809 26 C 3.860726 6.240631 5.749226 10.281070 6.755798 27 C 4.868263 7.229990 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214632 7.958929 12.719611 9.088174 31 C 4.527884 6.852956 6.606901 11.479986 7.760443 32 H 6.768052 7.946500 7.060645 8.903924 7.156881 33 H 5.721279 7.616432 7.214053 11.287624 8.079031 34 H 2.423391 4.170882 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673955 3.406734 39 H 6.183330 5.881618 4.632053 2.674489 3.407300 40 H 3.779782 4.033576 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050816 9.622205 13.915272 10.609182 43 H 6.515035 8.776675 8.662090 13.614936 9.866108 44 H 3.376803 5.133243 5.001463 9.872546 6.121831 45 H 2.554160 3.920940 3.532031 8.118905 4.475621 46 H 2.763857 4.791732 4.182527 8.565547 5.078167 47 H 2.689342 4.480391 4.393030 9.430206 5.579032 48 H 3.434341 5.703696 5.399234 10.233823 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070193 9.021977 7.912628 6.702622 27 C 8.693324 9.599917 9.351896 8.128939 7.045041 28 C 10.076083 10.982824 10.710405 9.465621 8.406319 29 C 10.839073 11.845462 11.699283 10.509155 9.368503 30 C 10.323069 11.429480 11.446217 10.350759 9.120995 31 C 8.969716 10.100035 10.178274 9.135237 7.873603 32 H 7.940030 8.388807 8.111148 7.339509 6.831156 33 H 9.098709 10.063265 10.119443 9.214403 8.156604 34 H 5.101085 5.995411 5.840149 4.722236 3.528084 35 H 6.800799 8.069983 8.397428 7.540834 6.166302 36 H 2.928285 4.248910 5.272150 5.287064 4.290792 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244163 9.036104 8.656834 7.381809 6.399236 42 H 11.916362 12.911701 12.736606 11.525901 10.407247 43 H 11.054650 12.213263 12.312957 11.263349 10.000947 44 H 7.088672 8.245756 8.555104 7.776958 6.541110 45 H 5.419285 6.517969 6.812287 6.091282 4.901646 46 H 6.433248 7.420243 7.299561 6.144510 4.914667 47 H 6.774056 7.930407 8.086456 7.124113 5.812665 48 H 7.825996 8.928267 8.927698 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617071 5.600435 6.418162 7.181298 7.195020 33 H 3.148025 3.671368 4.079968 4.070421 3.593765 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024527 9.210554 37 H 8.335474 9.140031 10.509826 11.159199 10.518740 38 H 10.049616 10.624911 12.010029 12.843290 12.381200 39 H 8.134103 8.165306 9.447591 10.583588 10.567256 40 H 5.881363 6.107169 7.445985 8.457234 8.301745 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651458 4.732507 5.438056 5.221069 47 H 4.004027 4.723066 5.635205 5.956304 5.402180 48 H 2.662843 3.187457 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462263 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025808 4.972408 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850863 8.751707 8.539461 5.213481 5.205135 37 H 9.141964 8.403245 9.278430 5.631149 6.814887 38 H 11.035690 9.149077 10.906089 7.020053 8.938929 39 H 9.429240 7.385668 9.487453 5.010180 8.078582 40 H 7.113772 6.459137 7.565693 2.740066 5.624273 41 H 3.368893 5.262550 4.235248 3.170663 4.520358 42 H 3.389605 7.961236 4.837397 6.929718 6.060476 43 H 2.135752 7.984431 4.096578 6.552621 4.572645 44 H 2.806449 5.153990 2.676935 3.641785 2.557002 45 H 4.104402 4.599009 3.786431 2.555021 3.024791 46 H 4.246083 7.405779 6.244993 2.639543 3.062179 47 H 4.424391 8.587174 6.821982 3.871034 2.512283 48 H 3.062544 7.870452 5.725232 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301642 4.959088 4.305484 0.000000 40 H 4.763461 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801729 10.082864 7.316239 5.416223 42 H 11.087530 12.242328 13.914834 11.558814 9.475820 43 H 9.723427 11.167132 13.133756 11.532063 9.223430 44 H 6.023912 7.103732 9.055111 8.290324 6.096521 45 H 4.826086 5.525918 7.338677 6.660621 4.587086 46 H 5.803138 6.868293 8.444928 6.372333 4.036996 47 H 5.371093 6.958214 8.858576 7.544101 5.157628 48 H 6.700426 8.105739 9.917376 8.081601 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529429 0.000000 45 H 4.562599 7.194342 6.082804 1.772396 0.000000 46 H 3.490518 6.393222 6.056348 4.762133 4.403988 47 H 4.891513 6.870271 5.982079 4.903904 4.822648 48 H 3.550610 5.129077 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602284164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000023 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000070 0.000000618 0.000000161 2 9 0.000000279 0.000001073 0.000000648 3 9 -0.000000337 0.000000505 -0.000000042 4 8 -0.000000161 0.000000020 -0.000000120 5 7 0.000000600 0.000000070 0.000000305 6 7 0.000000847 -0.000000722 0.000000344 7 7 0.000000671 -0.000000457 0.000000526 8 7 -0.000000304 0.000000095 -0.000000169 9 7 -0.000000445 -0.000002036 -0.000001114 10 6 0.000000815 -0.000000679 0.000000364 11 6 0.000000965 0.000000039 0.000000470 12 6 0.000000356 0.000000069 0.000000433 13 6 0.000000102 0.000000299 0.000000143 14 6 -0.000000158 0.000000650 0.000000172 15 6 -0.000000512 0.000000737 -0.000000112 16 6 0.000000044 0.000000388 -0.000000007 17 6 -0.000000052 0.000000184 0.000000033 18 6 -0.000000169 -0.000000206 -0.000000098 19 6 -0.000000480 -0.000001687 -0.000001022 20 6 -0.000000207 -0.000000535 -0.000000275 21 6 -0.000000070 -0.000000725 -0.000000370 22 6 -0.000000018 -0.000001145 -0.000000587 23 6 -0.000000389 -0.000001281 -0.000000739 24 6 -0.000000474 -0.000001151 -0.000000695 25 6 -0.000000321 -0.000000797 -0.000000531 26 6 0.000000026 0.000000583 0.000000228 27 6 -0.000000161 0.000000449 0.000000045 28 6 -0.000000125 0.000000588 0.000000184 29 6 -0.000000052 0.000001004 0.000000346 30 6 0.000000138 0.000001137 0.000000484 31 6 0.000000223 0.000000884 0.000000508 32 1 0.000000881 -0.000001027 0.000000259 33 1 0.000000841 0.000000192 0.000000750 34 1 -0.000000181 -0.000000088 -0.000000152 35 1 -0.000000019 0.000000858 0.000000333 36 1 0.000000007 0.000000117 0.000000059 37 1 0.000000040 -0.000000532 -0.000000190 38 1 -0.000000051 -0.000001239 -0.000000550 39 1 -0.000000606 -0.000001304 -0.000000912 40 1 -0.000000502 -0.000000609 -0.000000597 41 1 -0.000000251 0.000000161 -0.000000143 42 1 -0.000000042 0.000001139 0.000000404 43 1 0.000000238 0.000001401 0.000000725 44 1 0.000000585 0.000000429 0.000000546 45 1 0.000000456 0.000000033 0.000000393 46 1 -0.000000701 0.000000538 -0.000000300 47 1 -0.000000685 0.000000977 -0.000000115 48 1 -0.000000568 0.000000980 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000217 RMS 0.000000052 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -3.18D-12 DEPred=-2.04D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.61491120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10849 -0.00000 0.00000 -0.00001 -0.00001 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00002 0.00002 -1.56081 D15 2.57679 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53666 0.00000 0.00000 0.00002 0.00002 0.53668 D17 1.54075 0.00000 0.00000 0.00002 0.00002 1.54077 D18 -0.60482 0.00000 0.00000 0.00002 0.00002 -0.60480 D19 -2.64495 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00087 -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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 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-0.00000 0.00081 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 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.359188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976609 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111818 11.204081 5.090518 6 7 0 2.122458 10.931598 5.940768 7 7 0 2.691235 12.623095 4.552816 8 7 0 -0.489713 7.380867 6.490454 9 7 0 3.765514 4.212378 11.970406 10 6 0 3.042670 11.807313 5.578959 11 6 0 1.467941 12.209531 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366119 7.118931 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277355 8.050515 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980419 4.692449 11.260118 20 6 0 0.122880 6.437196 8.679386 21 6 0 -0.115378 6.360317 10.059258 22 6 0 0.815469 5.786674 10.908697 23 6 0 2.015175 5.282150 10.387291 24 6 0 2.268690 5.360170 9.011600 25 6 0 1.328059 5.933176 8.170882 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895016 10.438601 2.108456 32 1 0 4.000056 11.862267 6.079858 33 1 0 0.813300 12.606028 3.508343 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211510 8.977293 4.142465 36 1 0 -2.733957 7.070001 8.957308 37 1 0 -1.029262 6.767006 10.479612 38 1 0 0.623752 5.734168 11.974945 39 1 0 3.197075 4.969532 8.608860 40 1 0 1.518913 5.987282 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459686 10.823448 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941534 11.084416 4.839194 45 1 0 -0.251348 10.109626 6.148704 46 1 0 -0.485223 6.498880 3.638143 47 1 0 -2.260574 6.517134 3.635743 48 1 0 -1.365650 7.427273 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441363 3.879129 5.595345 2.844239 0.000000 6 N 5.931137 5.179592 6.185613 3.081489 1.348542 7 N 7.626770 5.319676 5.638888 4.495596 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683438 13.136019 9.004241 10.161638 10 C 7.211561 5.837946 6.160102 4.060439 2.081023 11 C 6.590669 4.012580 5.246218 3.808533 1.344526 12 C 4.083913 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957282 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262362 17 C 1.713050 6.333825 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770207 4.068424 5.337584 19 C 8.183174 11.567614 12.236958 7.970275 9.162805 20 C 3.979680 7.629903 9.467250 4.744797 6.048236 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069254 9.946373 11.620115 6.954985 7.955334 23 C 6.759236 10.210644 11.198862 6.757187 7.996320 24 C 6.292591 9.301342 9.893125 5.599212 7.131938 25 C 4.977814 7.982401 8.956525 4.461238 6.108833 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143123 30 C 6.922453 2.342249 3.607704 4.795986 4.704840 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998878 6.913064 6.801977 4.784001 3.123128 33 H 6.772033 3.404995 5.057170 4.299346 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240129 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843440 37 H 4.419115 8.734570 11.356695 6.573201 7.301657 38 H 6.765922 10.809651 12.669686 7.977295 8.806447 39 H 7.118195 9.739949 9.729766 5.786036 7.456315 40 H 4.921993 7.361034 7.945049 3.610183 5.607019 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112078 43 H 7.364162 2.554668 4.507664 5.765397 5.434861 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494243 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648746 5.471407 2.622319 5.176760 47 H 3.462222 4.386516 6.569994 3.940022 5.954567 48 H 4.608835 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430694 0.000000 9 N 9.176278 11.265650 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952694 0.000000 11 C 2.201441 1.321495 5.663039 11.335740 2.085602 12 C 2.431677 3.599826 3.369523 10.035452 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925361 3.169178 10.357328 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029076 8.036067 2.305424 7.756023 7.344847 18 C 5.241622 7.365612 1.377539 6.858436 6.547526 19 C 8.243698 10.390701 6.482214 1.162477 9.104984 20 C 5.630096 7.867043 2.461140 5.389751 6.853902 21 C 6.547250 8.798885 3.730686 4.829850 7.727620 22 C 7.270405 9.521154 4.875021 3.508333 8.343538 23 C 7.190225 9.401469 5.085707 2.591207 8.170284 24 C 6.363348 8.532841 4.248315 3.508909 7.344911 25 C 5.530705 7.726815 2.867742 4.831016 6.645558 26 C 4.018169 4.363532 4.421578 11.335381 4.647600 27 C 4.390439 4.473142 5.177656 11.501123 4.770112 28 C 5.474490 5.047086 6.526916 12.814305 5.615473 29 C 6.166158 5.501400 7.202038 13.905318 6.288093 30 C 5.907753 5.408292 6.683563 13.778336 6.195123 31 C 4.902531 4.858818 5.358723 12.559636 5.424310 32 H 2.100207 2.150286 6.356851 9.657865 1.081900 33 H 3.230217 2.148920 6.155740 12.279065 3.145710 34 H 3.253576 5.037706 1.905909 8.155900 4.394456 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.899000 8.925755 3.349423 7.712839 8.199072 37 H 6.919413 9.124845 4.072017 5.633691 8.124145 38 H 8.103746 10.335367 5.833615 3.490922 9.145649 39 H 6.619649 8.676658 4.888209 3.492334 7.480601 40 H 5.115257 7.205675 2.520767 5.645366 6.206710 41 H 4.181985 4.544841 4.920315 10.692514 4.576241 42 H 7.113420 6.226750 8.275375 14.906761 7.112719 43 H 6.704632 6.077821 7.445167 14.691808 6.963951 44 H 3.259580 3.955573 4.080083 10.965191 4.116275 45 H 2.520680 4.186070 2.760386 9.208959 3.749308 46 H 5.634808 6.959347 2.985565 9.629302 6.662751 47 H 6.634123 7.914808 3.468625 10.540031 7.738635 48 H 6.076921 6.932239 4.175810 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669276 18 C 6.669372 4.379715 4.263888 3.667465 4.342960 19 C 10.374398 8.959090 8.918766 8.913598 9.256462 20 C 7.386084 5.359535 5.276006 4.929745 5.473943 21 C 8.379305 6.405330 6.522834 6.142212 6.763200 22 C 9.258768 7.483799 7.588420 7.339772 7.878748 23 C 9.256622 7.670931 7.620009 7.537296 7.927648 24 C 8.367730 6.824740 6.587859 6.593392 6.867902 25 C 7.390102 5.626449 5.332704 5.231833 5.558174 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385313 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634225 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585434 4.860585 5.904306 34 H 4.396955 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125453 5.740512 5.870911 4.948538 5.668870 37 H 8.625066 6.561784 6.816825 6.309122 7.040335 38 H 10.098445 8.346806 8.551275 8.271042 8.857031 39 H 8.614870 7.279934 6.928081 7.069145 7.210621 40 H 6.837009 5.136374 4.614058 4.607226 4.787251 41 H 4.018399 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997022 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068619 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755798 27 C 4.868264 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897843 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768062 7.946507 7.060666 8.903990 7.156915 33 H 5.721274 7.616407 7.214048 11.287655 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133217 5.001449 9.872549 6.121822 45 H 2.554158 3.920922 3.532022 8.118909 4.475616 46 H 2.763857 4.791738 4.182525 8.565534 5.078161 47 H 2.689344 4.480403 4.393032 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021981 7.912649 6.702644 27 C 8.693310 9.599907 9.351901 8.128962 7.045065 28 C 10.076070 10.982813 10.710410 9.465643 8.406341 29 C 10.839058 11.845451 11.699288 10.509176 9.368523 30 C 10.323053 11.429468 11.446220 10.350778 9.121014 31 C 8.969699 10.100022 10.178276 9.135256 7.873622 32 H 7.940017 8.388808 8.111206 7.339618 6.831256 33 H 9.098673 10.063242 10.119467 9.214470 8.156666 34 H 5.101071 5.995400 5.840153 4.722257 3.528109 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244151 9.036094 8.656841 7.381833 6.399261 42 H 11.916348 12.911690 12.736611 11.525922 10.407268 43 H 11.054633 12.213250 12.312959 11.263368 10.000965 44 H 7.088634 8.245727 8.555104 7.776986 6.541137 45 H 5.419248 6.517941 6.812288 6.091313 4.901680 46 H 6.433250 7.420242 7.299549 6.144488 4.914645 47 H 6.774069 7.930415 8.086446 7.124088 5.812640 48 H 7.825997 8.928265 8.927689 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617055 5.600413 6.418132 7.181266 7.194994 33 H 3.148049 3.671408 4.080009 4.070449 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335442 9.140002 10.509797 11.159169 10.518708 38 H 10.049595 10.624891 12.010009 12.843269 12.381178 39 H 8.134138 8.165344 9.447628 10.583624 10.567290 40 H 5.881404 6.107212 7.446025 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462244 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025823 4.972433 0.000000 35 H 2.829447 7.117593 4.766477 3.474616 0.000000 36 H 7.850856 8.751712 8.539429 5.213479 5.205135 37 H 9.141930 8.403188 9.278352 5.631121 6.814875 38 H 11.035667 9.149048 10.906041 7.020035 8.938922 39 H 9.429273 7.385826 9.487556 5.010214 8.078591 40 H 7.113808 6.459283 7.565797 2.740120 5.624283 41 H 3.368892 5.262531 4.235293 3.170664 4.520359 42 H 3.389605 7.961201 4.837423 6.929718 6.060475 43 H 2.135752 7.984404 4.096577 6.552621 4.572642 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024799 46 H 4.246089 7.405782 6.245019 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725251 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316280 5.416270 42 H 11.087528 12.242298 13.914813 11.558850 9.475856 43 H 9.723420 11.167098 13.133734 11.532095 9.223463 44 H 6.023884 7.103664 9.055066 8.290373 6.096576 45 H 4.826067 5.525851 7.338632 6.660673 4.587151 46 H 5.803145 6.868302 8.444932 6.372304 4.036960 47 H 5.371108 6.958240 8.858592 7.544064 5.157584 48 H 6.700434 8.105744 9.917378 8.081582 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129084 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597936540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2576 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000084 0.000000562 0.000000286 2 9 0.000000345 0.000001054 0.000000636 3 9 -0.000000303 0.000000476 -0.000000046 4 8 -0.000000050 -0.000000044 -0.000000067 5 7 0.000000535 -0.000000378 0.000000492 6 7 0.000000518 -0.000000369 0.000000257 7 7 0.000001212 -0.000000486 0.000000634 8 7 -0.000000031 -0.000000049 -0.000000172 9 7 -0.000000442 -0.000002043 -0.000001109 10 6 0.000000863 -0.000000577 0.000000179 11 6 0.000000747 -0.000000080 0.000000644 12 6 0.000000490 0.000000256 0.000000339 13 6 -0.000000041 0.000000341 0.000000169 14 6 -0.000000144 0.000000592 0.000000110 15 6 -0.000000577 0.000000847 -0.000000068 16 6 -0.000000322 0.000000394 0.000000104 17 6 -0.000000128 0.000000141 -0.000000010 18 6 -0.000000169 -0.000000039 -0.000000147 19 6 -0.000000381 -0.000001699 -0.000000944 20 6 -0.000000189 -0.000000544 -0.000000428 21 6 -0.000000132 -0.000000722 -0.000000310 22 6 -0.000000251 -0.000001098 -0.000000508 23 6 -0.000000254 -0.000001367 -0.000000739 24 6 -0.000000406 -0.000001121 -0.000000774 25 6 -0.000000432 -0.000000688 -0.000000614 26 6 0.000000002 0.000000551 0.000000231 27 6 -0.000000120 0.000000394 0.000000064 28 6 -0.000000204 0.000000680 0.000000065 29 6 0.000000001 0.000000961 0.000000380 30 6 0.000000140 0.000001113 0.000000578 31 6 0.000000084 0.000000948 0.000000427 32 1 0.000000863 -0.000001041 0.000000245 33 1 0.000000782 0.000000280 0.000000631 34 1 -0.000000115 -0.000000149 -0.000000147 35 1 -0.000000001 0.000000885 0.000000321 36 1 -0.000000047 0.000000141 -0.000000003 37 1 0.000000058 -0.000000603 -0.000000187 38 1 -0.000000080 -0.000001262 -0.000000527 39 1 -0.000000571 -0.000001275 -0.000000934 40 1 -0.000000450 -0.000000587 -0.000000566 41 1 -0.000000253 0.000000135 -0.000000111 42 1 -0.000000050 0.000001140 0.000000411 43 1 0.000000254 0.000001397 0.000000719 44 1 0.000000573 0.000000438 0.000000628 45 1 0.000000470 0.000000005 0.000000313 46 1 -0.000000652 0.000000529 -0.000000279 47 1 -0.000000659 0.000000982 -0.000000117 48 1 -0.000000563 0.000000977 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 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 0.000000204 RMS 0.000000043 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.82D-11 DEPred=-2.36D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.96417002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.00081 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 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.097648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695387 2 9 0 -1.994763 10.815136 2.800210 3 9 0 2.386990 9.360143 -0.036059 4 8 0 1.081035 8.426394 4.479609 5 7 0 1.111826 11.204074 5.090520 6 7 0 2.122454 10.931591 5.940784 7 7 0 2.691266 12.623063 4.552816 8 7 0 -0.489716 7.380874 6.490455 9 7 0 3.765528 4.212404 11.970406 10 6 0 3.042681 11.807290 5.578973 11 6 0 1.467970 12.209509 4.271977 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366132 7.118939 3.456152 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692470 11.260118 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115395 6.360283 10.059253 22 6 0 0.815455 5.786646 10.908692 23 6 0 2.015182 5.282164 10.387290 24 6 0 2.268712 5.360220 9.011604 25 6 0 1.328077 5.933220 8.170886 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185373 9.289433 1.978297 28 6 0 1.299916 9.719917 0.665793 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000063 11.862240 6.079881 33 1 0 0.813341 12.606003 3.508324 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142470 36 1 0 -2.733964 7.069987 8.957303 37 1 0 -1.029296 6.766938 10.479604 38 1 0 0.623725 5.734111 11.974935 39 1 0 3.197113 4.969614 8.608868 40 1 0 1.518945 5.987352 7.104959 41 1 0 1.958299 8.675422 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 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6.333832 9.519681 4.973117 5.919713 18 C 2.540641 6.346766 8.770204 4.068424 5.337581 19 C 8.183175 11.567610 12.236950 7.970269 9.162784 20 C 3.979680 7.629904 9.467247 4.744795 6.048228 21 C 4.695256 8.721894 10.824806 6.068994 7.046750 22 C 6.069253 9.946382 11.620119 6.954992 7.955343 23 C 6.759237 10.210642 11.198855 6.757182 7.996302 24 C 6.292593 9.301330 9.893108 5.599195 7.131894 25 C 4.977816 7.982389 8.956509 4.461219 6.108791 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602153 1.352677 4.066154 3.684582 3.675062 32 H 7.998878 6.913075 6.802000 4.783997 3.123128 33 H 6.772057 3.405008 5.057136 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843448 37 H 4.419113 8.734593 11.356711 6.573221 7.301699 38 H 6.765921 10.809666 12.669696 7.977308 8.806470 39 H 7.118197 9.739928 9.729738 5.786008 7.456251 40 H 4.921997 7.361012 7.945021 3.610146 5.606951 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434869 44 H 4.146858 2.310684 6.149816 3.359343 2.072134 45 H 3.494254 3.840523 6.765637 2.719266 2.043480 46 H 4.204415 4.648742 5.471399 2.622320 5.176757 47 H 3.462210 4.386515 6.569990 3.940023 5.954566 48 H 4.608828 3.468038 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430679 0.000000 9 N 9.176246 11.265605 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952649 0.000000 11 C 2.201441 1.321496 5.663029 11.335708 2.085602 12 C 2.431676 3.599827 3.369522 10.035444 3.470145 13 C 3.293658 4.409068 2.965408 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169182 10.357336 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029073 8.036072 2.305424 7.756025 7.344845 18 C 5.241612 7.365604 1.377540 6.858436 6.547514 19 C 8.243668 10.390660 6.482215 1.162477 9.104941 20 C 5.630079 7.867026 2.461139 5.389752 6.853881 21 C 6.547260 8.798898 3.730689 4.829850 7.727628 22 C 7.270407 9.521156 4.875023 3.508333 8.343536 23 C 7.190198 9.401435 5.085707 2.591207 8.170247 24 C 6.363293 8.532774 4.248313 3.508910 7.344842 25 C 5.530651 7.726753 2.867739 4.831016 6.645494 26 C 4.018181 4.363531 4.421576 11.335376 4.647608 27 C 4.390457 4.473136 5.177654 11.501116 4.770122 28 C 5.474510 5.047084 6.526913 12.814298 5.615488 29 C 6.166176 5.501406 7.202037 13.905312 6.288110 30 C 5.907767 5.408302 6.683562 13.778330 6.195139 31 C 4.902543 4.858826 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356833 9.657809 1.081900 33 H 3.230216 2.148920 6.155733 12.279037 3.145710 34 H 3.253572 5.037688 1.905908 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898998 8.925765 3.349424 7.712843 8.199072 37 H 6.919447 9.124889 4.072023 5.633690 8.124182 38 H 8.103763 10.335388 5.833618 3.490922 9.145665 39 H 6.619571 8.676561 4.888205 3.492335 7.480503 40 H 5.115176 7.205583 2.520761 5.645366 6.206616 41 H 4.182003 4.544828 4.920312 10.692506 4.576248 42 H 7.113440 6.226757 8.275373 14.906754 7.112738 43 H 6.704646 6.077837 7.445167 14.691803 6.963968 44 H 3.259578 3.955578 4.080087 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208954 3.749306 46 H 5.634811 6.959334 2.985570 9.629313 6.662746 47 H 6.634124 7.914803 3.468628 10.540041 7.738632 48 H 6.076928 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206955 4.782694 4.811629 3.912248 4.669271 18 C 6.669370 4.379719 4.263889 3.667466 4.342960 19 C 10.374369 8.959083 8.918762 8.913598 9.256470 20 C 7.386073 5.359536 5.276005 4.929746 5.473946 21 C 8.379323 6.405351 6.522845 6.142216 6.763198 22 C 9.258776 7.483814 7.588428 7.339775 7.878749 23 C 9.256598 7.670926 7.620006 7.537296 7.927654 24 C 8.367677 6.824716 6.587844 6.593390 6.867914 25 C 7.390052 5.626425 5.332688 5.231830 5.558185 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653923 29 C 4.687409 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396939 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125467 5.740524 5.870915 4.948538 5.668865 37 H 8.625112 6.561823 6.816847 6.309130 7.040330 38 H 10.098470 8.346831 8.551288 8.271046 8.857029 39 H 8.614792 7.279896 6.928057 7.069141 7.210637 40 H 6.836931 5.136329 4.614028 4.607220 4.787269 41 H 4.018381 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997031 5.073686 4.697672 5.095518 5.347395 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175740 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545633 12.897837 9.538790 30 C 5.869169 8.214631 7.958929 12.719611 9.088173 31 C 4.527883 6.852954 6.606900 11.479986 7.760443 32 H 6.768054 7.946500 7.060649 8.903938 7.156888 33 H 5.721278 7.616424 7.214050 11.287630 8.079032 34 H 2.423391 4.170881 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881616 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609182 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376799 5.133235 5.001459 9.872546 6.121828 45 H 2.554159 3.920934 3.532028 8.118905 4.475618 46 H 2.763857 4.791734 4.182527 8.565544 5.078166 47 H 2.689343 4.480395 4.393032 9.430204 5.579032 48 H 3.434341 5.703698 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021977 7.912634 6.702628 27 C 8.693318 9.599912 9.351896 8.128946 7.045048 28 C 10.076078 10.982819 10.710405 9.465627 8.406325 29 C 10.839067 11.845457 11.699283 10.509161 9.368509 30 C 10.323063 11.429475 11.446217 10.350764 9.121001 31 C 8.969710 10.100029 10.178273 9.135242 7.873609 32 H 7.940020 8.388801 8.111160 7.339539 6.831185 33 H 9.098695 10.063254 10.119448 9.214422 8.156622 34 H 5.101079 5.995406 5.840149 4.722242 3.528091 35 H 6.800797 8.069981 8.397428 7.540835 6.166303 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656835 7.381815 6.399243 42 H 11.916357 12.911696 12.736606 11.525906 10.407253 43 H 11.054644 12.213258 12.312956 11.263354 10.000952 44 H 7.088658 8.245745 8.555103 7.776967 6.541119 45 H 5.419271 6.517958 6.812286 6.091292 4.901657 46 H 6.433249 7.420244 7.299558 6.144503 4.914660 47 H 6.774061 7.930411 8.086454 7.124106 5.812657 48 H 7.825997 8.928267 8.927696 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418153 7.181289 7.195013 33 H 3.148032 3.671380 4.079980 4.070429 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593929 10.024526 9.210553 37 H 8.335462 9.140020 10.509815 11.159188 10.518729 38 H 10.049608 10.624902 12.010021 12.843282 12.381192 39 H 8.134114 8.165317 9.447601 10.583599 10.567266 40 H 5.881376 6.107182 7.445997 8.457245 8.301756 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438058 5.221071 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850861 8.751706 8.539451 5.213480 5.205135 37 H 9.141952 8.403220 9.278402 5.631139 6.814883 38 H 11.035681 9.149059 10.906070 7.020046 8.938926 39 H 9.429250 7.385715 9.487484 5.010190 8.078585 40 H 7.113783 6.459182 7.565726 2.740084 5.624276 41 H 3.368893 5.262544 4.235260 3.170663 4.520359 42 H 3.389605 7.961226 4.837404 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786429 2.555021 3.024793 46 H 4.246084 7.405779 6.245000 2.639542 3.062179 47 H 4.424391 8.587175 6.821985 3.871033 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082856 7.316251 5.416237 42 H 11.087530 12.242317 13.914825 11.558824 9.475831 43 H 9.723425 11.167120 13.133748 11.532073 9.223440 44 H 6.023903 7.103709 9.055095 8.290340 6.096539 45 H 4.826079 5.525894 7.338660 6.660638 4.587108 46 H 5.803141 6.868296 8.444930 6.372324 4.036985 47 H 5.371099 6.958224 8.858583 7.544089 5.157614 48 H 6.700429 8.105741 9.917377 8.081595 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601863415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1108 585. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000094 0.000000631 0.000000164 2 9 0.000000300 0.000001064 0.000000641 3 9 -0.000000330 0.000000498 -0.000000045 4 8 -0.000000176 0.000000027 -0.000000094 5 7 0.000000786 0.000000112 0.000000349 6 7 0.000000710 -0.000000678 0.000000280 7 7 0.000000691 -0.000000350 0.000000392 8 7 -0.000000269 0.000000049 -0.000000039 9 7 -0.000000433 -0.000002049 -0.000001102 10 6 0.000000791 -0.000000825 0.000000485 11 6 0.000000779 -0.000000069 0.000000478 12 6 0.000000427 0.000000126 0.000000424 13 6 0.000000121 0.000000318 0.000000158 14 6 -0.000000145 0.000000611 0.000000133 15 6 -0.000000524 0.000000746 -0.000000117 16 6 -0.000000030 0.000000401 0.000000040 17 6 0.000000024 0.000000168 0.000000020 18 6 -0.000000124 -0.000000194 -0.000000179 19 6 -0.000000430 -0.000001705 -0.000000979 20 6 -0.000000231 -0.000000516 -0.000000332 21 6 -0.000000061 -0.000000724 -0.000000379 22 6 -0.000000092 -0.000001113 -0.000000567 23 6 -0.000000383 -0.000001282 -0.000000763 24 6 -0.000000479 -0.000001133 -0.000000751 25 6 -0.000000354 -0.000000781 -0.000000528 26 6 0.000000033 0.000000568 0.000000221 27 6 -0.000000159 0.000000441 0.000000055 28 6 -0.000000136 0.000000602 0.000000164 29 6 -0.000000046 0.000000996 0.000000346 30 6 0.000000129 0.000001137 0.000000512 31 6 0.000000198 0.000000900 0.000000491 32 1 0.000000937 -0.000001013 0.000000279 33 1 0.000000881 0.000000201 0.000000764 34 1 -0.000000184 -0.000000084 -0.000000166 35 1 -0.000000024 0.000000868 0.000000331 36 1 -0.000000019 0.000000117 0.000000058 37 1 0.000000035 -0.000000551 -0.000000188 38 1 -0.000000059 -0.000001250 -0.000000543 39 1 -0.000000595 -0.000001297 -0.000000915 40 1 -0.000000489 -0.000000607 -0.000000576 41 1 -0.000000262 0.000000161 -0.000000141 42 1 -0.000000044 0.000001141 0.000000401 43 1 0.000000242 0.000001401 0.000000721 44 1 0.000000582 0.000000417 0.000000568 45 1 0.000000455 0.000000031 0.000000362 46 1 -0.000000697 0.000000541 -0.000000296 47 1 -0.000000684 0.000000973 -0.000000116 48 1 -0.000000568 0.000000976 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 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 0.000000207 RMS 0.000000040 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= 5.37D-11 DEPred=-1.10D-11 R=-4.89D+00 Trust test=-4.89D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.64155471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.006232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111818 11.204081 5.090518 6 7 0 2.122457 10.931598 5.940770 7 7 0 2.691237 12.623093 4.552817 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765515 4.212380 11.970406 10 6 0 3.042671 11.807311 5.578961 11 6 0 1.467943 12.209530 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342838 4.379035 15 6 0 -1.366120 7.118931 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980419 4.692450 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115378 6.360316 10.059258 22 6 0 0.815469 5.786674 10.908697 23 6 0 2.015176 5.282151 10.387290 24 6 0 2.268691 5.360172 9.011600 25 6 0 1.328060 5.933178 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000056 11.862265 6.079861 33 1 0 0.813303 12.606026 3.508342 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733957 7.070000 8.957308 37 1 0 -1.029263 6.767004 10.479612 38 1 0 0.623752 5.734166 11.974944 39 1 0 3.197077 4.969535 8.608860 40 1 0 1.518914 5.987284 7.104950 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481951 0.371106 44 1 0 -0.941534 11.084417 4.839193 45 1 0 -0.251349 10.109626 6.148703 46 1 0 -0.485223 6.498881 3.638143 47 1 0 -2.260574 6.517135 3.635743 48 1 0 -1.365650 7.427273 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916297 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441363 3.879129 5.595346 2.844238 0.000000 6 N 5.931137 5.179593 6.185615 3.081489 1.348542 7 N 7.626770 5.319678 5.638888 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683438 13.136019 9.004241 10.161636 10 C 7.211561 5.837947 6.160103 4.060439 2.081023 11 C 6.590670 4.012582 5.246217 3.808531 1.344526 12 C 4.083913 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236957 7.970274 9.162803 20 C 3.979680 7.629903 9.467250 4.744796 6.048236 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955333 23 C 6.759236 10.210644 11.198861 6.757186 7.996318 24 C 6.292591 9.301342 9.893124 5.599211 7.131936 25 C 4.977814 7.982401 8.956525 4.461237 6.108832 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998877 6.913065 6.801979 4.784000 3.123128 33 H 6.772035 3.404997 5.057167 4.299344 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843440 37 H 4.419115 8.734571 11.356695 6.573201 7.301658 38 H 6.765922 10.809651 12.669686 7.977295 8.806446 39 H 7.118195 9.739948 9.729765 5.786035 7.456313 40 H 4.921994 7.361033 7.945048 3.610182 5.607017 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434862 44 H 4.146838 2.310685 6.149818 3.359343 2.072134 45 H 3.494243 3.840526 6.765636 2.719264 2.043480 46 H 4.204422 4.648745 5.471406 2.622319 5.176759 47 H 3.462222 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430692 0.000000 9 N 9.176276 11.265647 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952691 0.000000 11 C 2.201442 1.321495 5.663039 11.335738 2.085602 12 C 2.431677 3.599826 3.369523 10.035452 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925360 3.169178 10.357328 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036066 2.305424 7.756023 7.344846 18 C 5.241620 7.365611 1.377539 6.858436 6.547524 19 C 8.243696 10.390698 6.482214 1.162477 9.104980 20 C 5.630095 7.867041 2.461139 5.389751 6.853900 21 C 6.547249 8.798884 3.730686 4.829850 7.727619 22 C 7.270403 9.521152 4.875021 3.508333 8.343536 23 C 7.190223 9.401466 5.085707 2.591207 8.170281 24 C 6.363346 8.532837 4.248315 3.508909 7.344907 25 C 5.530702 7.726811 2.867742 4.831016 6.645554 26 C 4.018170 4.363532 4.421577 11.335381 4.647600 27 C 4.390441 4.473142 5.177656 11.501123 4.770113 28 C 5.474492 5.047086 6.526916 12.814304 5.615474 29 C 6.166160 5.501401 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195124 31 C 4.902532 4.858819 5.358723 12.559636 5.424312 32 H 2.100207 2.150286 6.356849 9.657860 1.081900 33 H 3.230217 2.148920 6.155739 12.279063 3.145710 34 H 3.253575 5.037705 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898999 8.925755 3.349423 7.712840 8.199071 37 H 6.919412 9.124845 4.072017 5.633691 8.124144 38 H 8.103744 10.335365 5.833615 3.490922 9.145647 39 H 6.619646 8.676653 4.888209 3.492334 7.480596 40 H 5.115254 7.205671 2.520767 5.645366 6.206706 41 H 4.181987 4.544840 4.920315 10.692513 4.576242 42 H 7.113422 6.226751 8.275375 14.906761 7.112721 43 H 6.704633 6.077823 7.445167 14.691808 6.963953 44 H 3.259580 3.955573 4.080084 10.965190 4.116275 45 H 2.520680 4.186070 2.760387 9.208959 3.749308 46 H 5.634808 6.959346 2.985565 9.629303 6.662750 47 H 6.634123 7.914808 3.468624 10.540031 7.738635 48 H 6.076922 6.932238 4.175811 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374396 8.959090 8.918766 8.913598 9.256463 20 C 7.386083 5.359535 5.276006 4.929745 5.473943 21 C 8.379305 6.405331 6.522834 6.142212 6.763199 22 C 9.258767 7.483800 7.588421 7.339772 7.878748 23 C 9.256620 7.670931 7.620009 7.537296 7.927648 24 C 8.367727 6.824739 6.587858 6.593392 6.867902 25 C 7.390100 5.626449 5.332703 5.231833 5.558174 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125453 5.740513 5.870911 4.948538 5.668870 37 H 8.625066 6.561785 6.816825 6.309122 7.040335 38 H 10.098445 8.346807 8.551275 8.271042 8.857031 39 H 8.614867 7.279933 6.928080 7.069145 7.210622 40 H 6.837006 5.136373 4.614057 4.607226 4.787252 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479990 7.760443 32 H 6.768061 7.946505 7.060664 8.903986 7.156912 33 H 5.721275 7.616407 7.214048 11.287653 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133218 5.001449 9.872549 6.121823 45 H 2.554158 3.920923 3.532022 8.118909 4.475616 46 H 2.763857 4.791738 4.182525 8.565534 5.078161 47 H 2.689344 4.480403 4.393032 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021980 7.912648 6.702643 27 C 8.693310 9.599906 9.351901 8.128962 7.045064 28 C 10.076070 10.982813 10.710410 9.465643 8.406340 29 C 10.839058 11.845451 11.699288 10.509175 9.368523 30 C 10.323053 11.429468 11.446220 10.350778 9.121014 31 C 8.969699 10.100022 10.178276 9.135255 7.873622 32 H 7.940015 8.388806 8.111202 7.339614 6.831252 33 H 9.098673 10.063242 10.119466 9.214467 8.156664 34 H 5.101071 5.995400 5.840153 4.722256 3.528108 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381832 6.399260 42 H 11.916348 12.911690 12.736611 11.525921 10.407267 43 H 11.054634 12.213250 12.312959 11.263367 10.000965 44 H 7.088635 8.245727 8.555104 7.776985 6.541137 45 H 5.419248 6.517941 6.812288 6.091313 4.901679 46 H 6.433250 7.420242 7.299549 6.144488 4.914645 47 H 6.774068 7.930414 8.086446 7.124089 5.812640 48 H 7.825997 8.928265 8.927689 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181269 7.194996 33 H 3.148048 3.671406 4.080007 4.070447 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335442 9.140002 10.509797 11.159169 10.518708 38 H 10.049595 10.624891 12.010009 12.843269 12.381179 39 H 8.134137 8.165343 9.447627 10.583623 10.567289 40 H 5.881403 6.107211 7.446024 8.457270 8.301779 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751710 8.539430 5.213479 5.205135 37 H 9.141931 8.403186 9.278353 5.631122 6.814875 38 H 11.035668 9.149045 10.906042 7.020035 8.938922 39 H 9.429272 7.385820 9.487553 5.010213 8.078591 40 H 7.113807 6.459278 7.565794 2.740119 5.624283 41 H 3.368892 5.262532 4.235290 3.170664 4.520359 42 H 3.389605 7.961203 4.837422 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405782 6.245017 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316279 5.416269 42 H 11.087528 12.242298 13.914813 11.558849 9.475856 43 H 9.723420 11.167099 13.133734 11.532094 9.223462 44 H 6.023885 7.103666 9.055067 8.290372 6.096576 45 H 4.826067 5.525852 7.338633 6.660672 4.587150 46 H 5.803145 6.868302 8.444932 6.372304 4.036961 47 H 5.371108 6.958240 8.858592 7.544064 5.157584 48 H 6.700434 8.105744 9.917378 8.081582 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056355 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598379914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1396 612. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000055 0.000000562 0.000000266 2 9 0.000000337 0.000001062 0.000000636 3 9 -0.000000309 0.000000478 -0.000000047 4 8 -0.000000082 -0.000000034 -0.000000076 5 7 0.000000562 -0.000000341 0.000000516 6 7 0.000000507 -0.000000347 0.000000184 7 7 0.000001193 -0.000000408 0.000000556 8 7 -0.000000109 -0.000000013 -0.000000197 9 7 -0.000000403 -0.000002065 -0.000001074 10 6 0.000000845 -0.000000669 0.000000284 11 6 0.000000747 -0.000000148 0.000000665 12 6 0.000000503 0.000000243 0.000000361 13 6 -0.000000014 0.000000365 0.000000167 14 6 -0.000000153 0.000000605 0.000000112 15 6 -0.000000556 0.000000827 -0.000000069 16 6 -0.000000229 0.000000376 0.000000095 17 6 -0.000000137 0.000000140 0.000000021 18 6 -0.000000173 -0.000000035 -0.000000192 19 6 -0.000000644 -0.000001547 -0.000001180 20 6 -0.000000196 -0.000000542 -0.000000406 21 6 -0.000000103 -0.000000753 -0.000000242 22 6 -0.000000049 -0.000001186 -0.000000581 23 6 -0.000000195 -0.000001396 -0.000000666 24 6 -0.000000439 -0.000001133 -0.000000571 25 6 -0.000000347 -0.000000734 -0.000000594 26 6 0.000000008 0.000000545 0.000000238 27 6 -0.000000137 0.000000402 0.000000069 28 6 -0.000000189 0.000000661 0.000000079 29 6 -0.000000009 0.000000970 0.000000372 30 6 0.000000133 0.000001118 0.000000570 31 6 0.000000108 0.000000933 0.000000437 32 1 0.000000871 -0.000001022 0.000000236 33 1 0.000000796 0.000000275 0.000000632 34 1 -0.000000106 -0.000000149 -0.000000147 35 1 -0.000000006 0.000000879 0.000000325 36 1 -0.000000044 0.000000132 0.000000011 37 1 0.000000027 -0.000000600 -0.000000194 38 1 -0.000000100 -0.000001264 -0.000000567 39 1 -0.000000598 -0.000001241 -0.000000938 40 1 -0.000000458 -0.000000566 -0.000000586 41 1 -0.000000249 0.000000135 -0.000000116 42 1 -0.000000048 0.000001139 0.000000410 43 1 0.000000254 0.000001399 0.000000720 44 1 0.000000571 0.000000438 0.000000618 45 1 0.000000463 0.000000013 0.000000310 46 1 -0.000000666 0.000000533 -0.000000284 47 1 -0.000000668 0.000000979 -0.000000116 48 1 -0.000000565 0.000000980 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000311 RMS 0.000000055 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= -1.46D-11 DEPred=-1.01D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.86402763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-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 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00081 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 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.420027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976598 6.695387 2 9 0 -1.994763 10.815140 2.800211 3 9 0 2.386984 9.360135 -0.036062 4 8 0 1.081033 8.426395 4.479609 5 7 0 1.111831 11.204072 5.090520 6 7 0 2.122454 10.931589 5.940790 7 7 0 2.691280 12.623049 4.552813 8 7 0 -0.489717 7.380878 6.490457 9 7 0 3.765531 4.212413 11.970407 10 6 0 3.042687 11.807282 5.578977 11 6 0 1.467982 12.209500 4.271972 12 6 0 -0.110350 10.433933 5.116187 13 6 0 -0.055259 9.193685 4.184244 14 6 0 -1.352901 8.342847 4.379039 15 6 0 -1.366137 7.118943 3.456153 16 6 0 -1.476025 7.894198 5.808477 17 6 0 -2.183969 7.277342 8.050511 18 6 0 -0.864693 7.031797 7.769187 19 6 0 2.980432 4.692476 11.260118 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115405 6.360262 10.059251 22 6 0 0.815446 5.786627 10.908689 23 6 0 2.015184 5.282168 10.387291 24 6 0 2.268724 5.360246 9.011608 25 6 0 1.328088 5.933243 8.170890 26 6 0 0.068974 9.646647 2.734863 27 6 0 1.185370 9.289430 1.978295 28 6 0 1.299911 9.719912 0.665790 29 6 0 0.336108 10.505726 0.054413 30 6 0 -0.782378 10.869073 0.796878 31 6 0 -0.895021 10.438606 2.108456 32 1 0 4.000066 11.862230 6.079889 33 1 0 0.813359 12.605992 3.508314 34 1 0 0.898006 7.979859 5.329453 35 1 0 -2.211516 8.977309 4.142473 36 1 0 -2.733967 7.069981 8.957302 37 1 0 -1.029316 6.766898 10.479600 38 1 0 0.623708 5.734075 11.974930 39 1 0 3.197133 4.969659 8.608873 40 1 0 1.518963 5.987392 7.104965 41 1 0 1.958295 8.675418 2.423410 42 1 0 0.459675 10.823438 -0.974744 43 1 0 -1.569167 11.481956 0.371106 44 1 0 -0.941523 11.084431 4.839188 45 1 0 -0.251352 10.109634 6.148701 46 1 0 -0.485242 6.498889 3.638139 47 1 0 -2.260593 6.517149 3.635748 48 1 0 -1.365673 7.427287 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916309 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792563 0.000000 5 N 5.441379 3.879137 5.595352 2.844231 0.000000 6 N 5.931141 5.179601 6.185645 3.081495 1.348542 7 N 7.626789 5.319694 5.638881 4.495571 2.190270 8 N 2.553703 5.260915 7.401913 2.757512 4.375110 9 N 9.342813 12.683433 13.136009 9.004234 10.161607 10 C 7.211569 5.837960 6.160125 4.060430 2.081023 11 C 6.590694 4.012596 5.246199 3.808507 1.344526 12 C 4.083932 3.009996 5.825409 2.419676 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712540 3.806219 5.595036 2.957285 5.049729 16 C 1.734629 4.225003 7.157545 2.930473 4.262361 17 C 1.713050 6.333835 9.519680 4.973118 5.919717 18 C 2.540641 6.346768 8.770204 4.068424 5.337582 19 C 8.183175 11.567609 12.236949 7.970268 9.162777 20 C 3.979681 7.629905 9.467246 4.744795 6.048227 21 C 4.695255 8.721902 10.824811 6.069001 7.046764 22 C 6.069253 9.946388 11.620124 6.954997 7.955353 23 C 6.759237 10.210642 11.198854 6.757182 7.996297 24 C 6.292594 9.301324 9.893101 5.599187 7.131874 25 C 4.977817 7.982383 8.956501 4.461210 6.108770 26 C 5.260869 2.372478 3.623988 2.357417 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835369 3.614983 2.350884 4.945795 5.143133 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602155 1.352677 4.066154 3.684582 3.675064 32 H 7.998879 6.913079 6.802012 4.783996 3.123128 33 H 6.772068 3.405012 5.057122 4.299314 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240117 35 H 2.843549 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244474 10.599507 6.036871 6.843454 37 H 4.419113 8.734607 11.356722 6.573233 7.301726 38 H 6.765920 10.809675 12.669704 7.977317 8.806488 39 H 7.118199 9.739917 9.729725 5.785995 7.456219 40 H 4.921999 7.361000 7.945006 3.610126 5.606915 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364170 2.554668 4.507664 5.765397 5.434872 44 H 4.146868 2.310684 6.149815 3.359343 2.072135 45 H 3.494259 3.840521 6.765638 2.719267 2.043479 46 H 4.204412 4.648741 5.471395 2.622321 5.176755 47 H 3.462204 4.386515 6.569987 3.940023 5.954565 48 H 4.608825 3.468037 4.877587 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442198 6.430674 0.000000 9 N 9.176236 11.265590 7.627330 0.000000 10 C 1.320823 1.357194 5.736002 9.952633 0.000000 11 C 2.201441 1.321496 5.663025 11.335697 2.085602 12 C 2.431676 3.599827 3.369522 10.035442 3.470145 13 C 3.293660 4.409065 2.965407 10.001792 4.286425 14 C 4.606381 5.891156 2.475592 10.044287 5.723928 15 C 5.734106 6.925351 3.169183 10.357338 6.776772 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029074 8.036077 2.305424 7.756025 7.344846 18 C 5.241609 7.365603 1.377540 6.858436 6.547510 19 C 8.243658 10.390647 6.482214 1.162477 9.104927 20 C 5.630075 7.867021 2.461140 5.389752 6.853874 21 C 6.547271 8.798911 3.730691 4.829849 7.727640 22 C 7.270415 9.521165 4.875024 3.508333 8.343543 23 C 7.190190 9.401424 5.085708 2.591206 8.170235 24 C 6.363269 8.532744 4.248312 3.508909 7.344811 25 C 5.530626 7.726725 2.867737 4.831016 6.645464 26 C 4.018187 4.363531 4.421576 11.335374 4.647612 27 C 4.390465 4.473134 5.177653 11.501114 4.770128 28 C 5.474519 5.047084 6.526913 12.814296 5.615495 29 C 6.166185 5.501409 7.202036 13.905310 6.288118 30 C 5.907774 5.408306 6.683562 13.778329 6.195146 31 C 4.902548 4.858829 5.358722 12.559630 5.424328 32 H 2.100207 2.150286 6.356826 9.657790 1.081900 33 H 3.230216 2.148920 6.155730 12.279028 3.145710 34 H 3.253571 5.037680 1.905907 8.155894 4.394438 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898999 8.925771 3.349424 7.712845 8.199074 37 H 6.919473 9.124919 4.072027 5.633689 8.124209 38 H 8.103780 10.335408 5.833620 3.490921 9.145683 39 H 6.619533 8.676514 4.888203 3.492335 7.480456 40 H 5.115134 7.205536 2.520758 5.645365 6.206568 41 H 4.182011 4.544823 4.920311 10.692505 4.576252 42 H 7.113448 6.226761 8.275373 14.906753 7.112746 43 H 6.704651 6.077842 7.445167 14.691802 6.963975 44 H 3.259577 3.955580 4.080089 10.965185 4.116276 45 H 2.520673 4.186071 2.760385 9.208954 3.749304 46 H 5.634812 6.959328 2.985572 9.629317 6.662745 47 H 6.634124 7.914800 3.468629 10.540043 7.738631 48 H 6.076931 6.932232 4.175816 11.318475 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965567 2.519003 1.503243 2.479218 17 C 7.206961 4.782700 4.811632 3.912248 4.669268 18 C 6.669370 4.379723 4.263890 3.667466 4.342960 19 C 10.374359 8.959081 8.918761 8.913598 9.256472 20 C 7.386071 5.359538 5.276006 4.929746 5.473947 21 C 8.379337 6.405364 6.522852 6.142218 6.763196 22 C 9.258786 7.483825 7.588434 7.339777 7.878748 23 C 9.256591 7.670926 7.620005 7.537297 7.927657 24 C 8.367653 6.824705 6.587837 6.593389 6.867919 25 C 7.390029 5.626413 5.332680 5.231828 5.558190 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723927 3.582617 2.532694 3.619725 3.661321 28 C 4.385298 4.722785 3.806957 4.766753 4.653921 29 C 4.687408 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634220 31 C 3.660690 3.108404 2.562016 3.123685 3.613641 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855930 3.585417 4.860581 5.904290 34 H 4.396932 2.661718 1.921873 2.470148 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125475 5.740531 5.870917 4.948537 5.668862 37 H 8.625141 6.561847 6.816861 6.309134 7.040326 38 H 10.098490 8.346848 8.551298 8.271049 8.857026 39 H 8.614754 7.279876 6.928045 7.069138 7.210644 40 H 6.836891 5.136305 4.614011 4.607217 4.787279 41 H 4.018373 3.823966 2.724617 3.859936 3.813269 42 H 5.519591 6.129934 5.434742 6.172662 6.057205 43 H 4.997034 5.073686 4.697672 5.095518 5.347394 44 H 2.719049 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068600 4.220159 2.782992 2.168397 1.092503 47 H 6.834465 4.707062 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451087 2.423364 23 C 6.322719 5.203282 4.267242 1.428730 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762398 2.485251 3.716594 1.401809 26 C 3.860726 6.240631 5.749226 10.281069 6.755798 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846478 8.739526 29 C 6.573671 8.983921 8.545633 12.897835 9.538790 30 C 5.869169 8.214633 7.958929 12.719610 9.088174 31 C 4.527884 6.852956 6.606901 11.479985 7.760443 32 H 6.768051 7.946499 7.060644 8.903920 7.156879 33 H 5.721279 7.616433 7.214053 11.287622 8.079031 34 H 2.423391 4.170882 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825946 2.737563 2.728298 4.581539 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183329 5.881618 4.632053 2.674488 3.407300 40 H 3.779782 4.033576 2.685850 4.591078 2.151785 41 H 4.885031 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050816 9.622205 13.915271 10.609182 43 H 6.515035 8.776675 8.662090 13.614935 9.866108 44 H 3.376803 5.133244 5.001464 9.872545 6.121831 45 H 2.554160 3.920940 3.532032 8.118904 4.475621 46 H 2.763857 4.791732 4.182527 8.565547 5.078167 47 H 2.689342 4.480390 4.393030 9.430206 5.579032 48 H 3.434341 5.703696 5.399234 10.233822 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070194 9.021976 7.912627 6.702621 27 C 8.693324 9.599917 9.351895 8.128938 7.045040 28 C 10.076084 10.982824 10.710404 9.465620 8.406318 29 C 10.839073 11.845462 11.699283 10.509154 9.368502 30 C 10.323070 11.429481 11.446216 10.350758 9.120994 31 C 8.969717 10.100035 10.178273 9.135236 7.873602 32 H 7.940030 8.388806 8.111145 7.339504 6.831152 33 H 9.098710 10.063265 10.119442 9.214401 8.156601 34 H 5.101086 5.995411 5.840149 4.722235 3.528082 35 H 6.800799 8.069983 8.397428 7.540834 6.166302 36 H 2.928285 4.248911 5.272151 5.287065 4.290793 37 H 1.085025 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244163 9.036104 8.656833 7.381807 6.399234 42 H 11.916363 12.911701 12.736605 11.525900 10.407246 43 H 11.054651 12.213264 12.312956 11.263348 10.000946 44 H 7.088674 8.245757 8.555104 7.776958 6.541109 45 H 5.419287 6.517970 6.812287 6.091281 4.901645 46 H 6.433248 7.420243 7.299561 6.144510 4.914667 47 H 6.774055 7.930406 8.086456 7.124114 5.812666 48 H 7.825996 8.928267 8.927698 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617071 5.600436 6.418164 7.181299 7.195022 33 H 3.148024 3.671367 4.079967 4.070420 3.593765 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024527 9.210555 37 H 8.335475 9.140032 10.509827 11.159200 10.518742 38 H 10.049617 10.624911 12.010029 12.843290 12.381201 39 H 8.134101 8.165304 9.447589 10.583587 10.567255 40 H 5.881361 6.107166 7.445983 8.457232 8.301743 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051170 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651457 4.732506 5.438055 5.221068 47 H 4.004027 4.723066 5.635205 5.956304 5.402180 48 H 2.662843 3.187457 3.923788 4.232178 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462264 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025807 4.972407 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850863 8.751706 8.539462 5.213481 5.205135 37 H 9.141966 8.403246 9.278433 5.631150 6.814888 38 H 11.035691 9.149076 10.906091 7.020053 8.938929 39 H 9.429238 7.385662 9.487449 5.010178 8.078581 40 H 7.113770 6.459131 7.565689 2.740064 5.624272 41 H 3.368893 5.262550 4.235246 3.170663 4.520358 42 H 3.389605 7.961238 4.837396 6.929718 6.060476 43 H 2.135752 7.984433 4.096578 6.552621 4.572645 44 H 2.806449 5.153990 2.676936 3.641785 2.557003 45 H 4.104402 4.599009 3.786431 2.555022 3.024790 46 H 4.246082 7.405778 6.244992 2.639543 3.062179 47 H 4.424391 8.587174 6.821981 3.871034 2.512283 48 H 3.062543 7.870452 5.725231 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305447 0.000000 38 H 4.707940 2.456669 0.000000 39 H 6.301643 4.959088 4.305483 0.000000 40 H 4.763462 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801730 10.082864 7.316237 5.416220 42 H 11.087530 12.242329 13.914834 11.558812 9.475818 43 H 9.723427 11.167133 13.133757 11.532062 9.223429 44 H 6.023913 7.103735 9.055113 8.290322 6.096519 45 H 4.826086 5.525921 7.338678 6.660619 4.587084 46 H 5.803138 6.868292 8.444928 6.372334 4.036998 47 H 5.371093 6.958213 8.858575 7.544102 5.157630 48 H 6.700426 8.105739 9.917376 8.081602 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529428 0.000000 45 H 4.562599 7.194342 6.082804 1.772396 0.000000 46 H 3.490517 6.393222 6.056348 4.762133 4.403988 47 H 4.891513 6.870271 5.982079 4.903905 4.822648 48 H 3.550610 5.129077 4.542018 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602898117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000025 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000111 0.000000635 0.000000146 2 9 0.000000276 0.000001074 0.000000648 3 9 -0.000000340 0.000000506 -0.000000042 4 8 -0.000000168 0.000000028 -0.000000119 5 7 0.000000667 0.000000138 0.000000279 6 7 0.000000856 -0.000000752 0.000000360 7 7 0.000000603 -0.000000437 0.000000476 8 7 -0.000000318 0.000000081 -0.000000096 9 7 -0.000000471 -0.000002020 -0.000001138 10 6 0.000000811 -0.000000731 0.000000419 11 6 0.000000925 0.000000037 0.000000444 12 6 0.000000349 0.000000063 0.000000438 13 6 0.000000120 0.000000294 0.000000145 14 6 -0.000000153 0.000000652 0.000000168 15 6 -0.000000513 0.000000729 -0.000000118 16 6 0.000000060 0.000000386 0.000000003 17 6 0.000000004 0.000000176 0.000000019 18 6 -0.000000130 -0.000000232 -0.000000093 19 6 -0.000000244 -0.000001833 -0.000000808 20 6 -0.000000229 -0.000000523 -0.000000283 21 6 -0.000000101 -0.000000698 -0.000000439 22 6 -0.000000191 -0.000001063 -0.000000541 23 6 -0.000000428 -0.000001258 -0.000000772 24 6 -0.000000471 -0.000001125 -0.000000902 25 6 -0.000000373 -0.000000772 -0.000000549 26 6 0.000000033 0.000000581 0.000000224 27 6 -0.000000159 0.000000451 0.000000040 28 6 -0.000000125 0.000000585 0.000000197 29 6 -0.000000053 0.000001004 0.000000342 30 6 0.000000139 0.000001139 0.000000477 31 6 0.000000226 0.000000887 0.000000512 32 1 0.000000898 -0.000001024 0.000000265 33 1 0.000000863 0.000000183 0.000000770 34 1 -0.000000192 -0.000000080 -0.000000155 35 1 -0.000000023 0.000000860 0.000000331 36 1 0.000000010 0.000000117 0.000000060 37 1 0.000000057 -0.000000538 -0.000000193 38 1 -0.000000046 -0.000001245 -0.000000514 39 1 -0.000000576 -0.000001321 -0.000000913 40 1 -0.000000503 -0.000000614 -0.000000575 41 1 -0.000000255 0.000000165 -0.000000147 42 1 -0.000000043 0.000001139 0.000000403 43 1 0.000000237 0.000001402 0.000000725 44 1 0.000000585 0.000000426 0.000000542 45 1 0.000000457 0.000000034 0.000000396 46 1 -0.000000703 0.000000540 -0.000000300 47 1 -0.000000687 0.000000976 -0.000000114 48 1 -0.000000568 0.000000979 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 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 0.000000257 RMS 0.000000058 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= 1.77D-11 DEPred=-2.42D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.75499495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Quartic linear search produced a step of -0.71131. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 -0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 0.00000 2.55619 R4 2.53798 -0.00000 -0.00000 0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 0.00000 2.73031 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 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 0.00000 -0.00000 2.46492 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 2.84072 -0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R34 2.64904 0.00000 -0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 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 1.56490 -0.00000 -0.00000 0.00000 -0.00000 1.56490 A2 1.85601 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.413277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976599 6.695385 2 9 0 -1.994761 10.815134 2.800212 3 9 0 2.386995 9.360147 -0.036057 4 8 0 1.081037 8.426394 4.479610 5 7 0 1.111823 11.204078 5.090518 6 7 0 2.122460 10.931593 5.940771 7 7 0 2.691249 12.623082 4.552814 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765521 4.212395 11.970407 10 6 0 3.042678 11.807302 5.578961 11 6 0 1.467953 12.209523 4.271981 12 6 0 -0.110351 10.433929 5.116190 13 6 0 -0.055256 9.193683 4.184245 14 6 0 -1.352896 8.342841 4.379037 15 6 0 -1.366125 7.118936 3.456152 16 6 0 -1.476022 7.894193 5.808474 17 6 0 -2.183966 7.277344 8.050511 18 6 0 -0.864691 7.031795 7.769186 19 6 0 2.980423 4.692462 11.260119 20 6 0 0.122879 6.437197 8.679385 21 6 0 -0.115387 6.360301 10.059256 22 6 0 0.815462 5.786662 10.908695 23 6 0 2.015178 5.282158 10.387291 24 6 0 2.268700 5.360194 9.011603 25 6 0 1.328067 5.933196 8.170884 26 6 0 0.068979 9.646648 2.734865 27 6 0 1.185377 9.289435 1.978299 28 6 0 1.299920 9.719919 0.665795 29 6 0 0.336114 10.505731 0.054416 30 6 0 -0.782373 10.869073 0.796880 31 6 0 -0.895017 10.438604 2.108457 32 1 0 4.000064 11.862252 6.079861 33 1 0 0.813316 12.606020 3.508337 34 1 0 0.898010 7.979856 5.329454 35 1 0 -2.211512 8.977299 4.142468 36 1 0 -2.733963 7.069983 8.957302 37 1 0 -1.029279 6.766974 10.479608 38 1 0 0.623739 5.734142 11.974941 39 1 0 3.197093 4.969572 8.608865 40 1 0 1.518928 5.987314 7.104955 41 1 0 1.958303 8.675425 2.423414 42 1 0 0.459683 10.823445 -0.974740 43 1 0 -1.569164 11.481955 0.371108 44 1 0 -0.941530 11.084421 4.839195 45 1 0 -0.251347 10.109628 6.148704 46 1 0 -0.485230 6.498884 3.638142 47 1 0 -2.260581 6.517141 3.635743 48 1 0 -1.365656 7.427279 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441374 3.879130 5.595347 2.844237 0.000000 6 N 5.931146 5.179593 6.185620 3.081489 1.348542 7 N 7.626782 5.319679 5.638886 4.495590 2.190270 8 N 2.553703 5.260914 7.401915 2.757513 4.375118 9 N 9.342812 12.683435 13.136014 9.004237 10.161625 10 C 7.211571 5.837948 6.160106 4.060436 2.081023 11 C 6.590682 4.012583 5.246215 3.808527 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806222 5.595039 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262363 17 C 1.713050 6.333830 9.519681 4.973117 5.919715 18 C 2.540641 6.346765 8.770205 4.068424 5.337585 19 C 8.183174 11.567610 12.236953 7.970271 9.162794 20 C 3.979680 7.629903 9.467248 4.744795 6.048234 21 C 4.695256 8.721887 10.824801 6.068988 7.046742 22 C 6.069253 9.946376 11.620116 6.954987 7.955338 23 C 6.759236 10.210642 11.198858 6.757184 7.996311 24 C 6.292592 9.301336 9.893117 5.599203 7.131917 25 C 4.977815 7.982395 8.956517 4.461229 6.108814 26 C 5.260867 2.372478 3.623988 2.357418 3.010351 27 C 6.418399 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835367 3.614983 2.350884 4.945795 5.143125 30 C 6.922457 2.342249 3.607704 4.795986 4.704842 31 C 5.602151 1.352677 4.066154 3.684582 3.675057 32 H 7.998886 6.913066 6.801983 4.783998 3.123128 33 H 6.772048 3.404998 5.057162 4.299340 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240126 35 H 2.843548 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244469 10.599508 6.036870 6.843452 37 H 4.419114 8.734580 11.356702 6.573209 7.301678 38 H 6.765922 10.809656 12.669690 7.977300 8.806458 39 H 7.118196 9.739938 9.729752 5.786022 7.456284 40 H 4.921995 7.361024 7.945035 3.610165 5.606988 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364166 2.554668 4.507664 5.765397 5.434863 44 H 4.146851 2.310685 6.149818 3.359343 2.072134 45 H 3.494255 3.840525 6.765636 2.719265 2.043480 46 H 4.204415 4.648745 5.471402 2.622319 5.176758 47 H 3.462213 4.386516 6.569989 3.940022 5.954566 48 H 4.608830 3.468042 4.877587 3.358108 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430688 0.000000 9 N 9.176262 11.265630 7.627329 0.000000 10 C 1.320823 1.357194 5.736018 9.952673 0.000000 11 C 2.201441 1.321495 5.663035 11.335724 2.085602 12 C 2.431676 3.599826 3.369522 10.035445 3.470145 13 C 3.293655 4.409071 2.965408 10.001794 4.286424 14 C 4.606381 5.891160 2.475592 10.044286 5.723930 15 C 5.734101 6.925358 3.169180 10.357332 6.776772 16 C 4.710878 6.426914 1.304377 8.888129 5.981952 17 C 6.029084 8.036076 2.305424 7.756023 7.344855 18 C 5.241622 7.365613 1.377539 6.858436 6.547525 19 C 8.243684 10.390683 6.482214 1.162477 9.104965 20 C 5.630092 7.867038 2.461139 5.389751 6.853896 21 C 6.547258 8.798894 3.730687 4.829850 7.727628 22 C 7.270408 9.521157 4.875022 3.508333 8.343540 23 C 7.190213 9.401455 5.085707 2.591207 8.170269 24 C 6.363323 8.532812 4.248314 3.508909 7.344880 25 C 5.530682 7.726789 2.867741 4.831016 6.645531 26 C 4.018172 4.363530 4.421576 11.335377 4.647601 27 C 4.390444 4.473140 5.177654 11.501118 4.770114 28 C 5.474496 5.047085 6.526914 12.814300 5.615476 29 C 6.166163 5.501401 7.202037 13.905314 6.288097 30 C 5.907756 5.408293 6.683562 13.778332 6.195126 31 C 4.902533 4.858819 5.358722 12.559632 5.424313 32 H 2.100207 2.150286 6.356844 9.657840 1.081900 33 H 3.230216 2.148920 6.155736 12.279051 3.145710 34 H 3.253574 5.037700 1.905908 8.155896 4.394451 35 H 5.082959 6.123494 3.320574 10.941019 6.138318 36 H 6.899010 8.925769 3.349423 7.712841 8.199083 37 H 6.919433 9.124868 4.072019 5.633690 8.124167 38 H 8.103756 10.335379 5.833616 3.490922 9.145660 39 H 6.619611 8.676614 4.888208 3.492334 7.480555 40 H 5.115220 7.205635 2.520765 5.645365 6.206668 41 H 4.181990 4.544837 4.920313 10.692509 4.576242 42 H 7.113425 6.226751 8.275373 14.906757 7.112723 43 H 6.704635 6.077824 7.445166 14.691804 6.963955 44 H 3.259580 3.955575 4.080083 10.965185 4.116275 45 H 2.520679 4.186071 2.760385 9.208953 3.749307 46 H 5.634808 6.959342 2.985567 9.629308 6.662748 47 H 6.634123 7.914806 3.468628 10.540037 7.738634 48 H 6.076922 6.932235 4.175812 11.318468 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883168 3.914317 2.559898 1.532918 0.000000 16 C 5.445170 2.965564 2.519002 1.503242 2.479218 17 C 7.206955 4.782692 4.811629 3.912249 4.669271 18 C 6.669374 4.379718 4.263889 3.667465 4.342959 19 C 10.374384 8.959084 8.918762 8.913597 9.256466 20 C 7.386081 5.359536 5.276005 4.929745 5.473944 21 C 8.379314 6.405339 6.522838 6.142213 6.763199 22 C 9.258772 7.483805 7.588423 7.339773 7.878749 23 C 9.256611 7.670927 7.620006 7.537296 7.927652 24 C 8.367706 6.824727 6.587851 6.593391 6.867908 25 C 7.390081 5.626437 5.332696 5.231832 5.558179 26 C 3.299725 2.514494 1.523586 2.534746 2.994847 27 C 3.723942 3.582616 2.532694 3.619725 3.661323 28 C 4.385310 4.722784 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121834 5.093113 30 C 4.351679 4.392881 3.848360 4.420315 4.634223 31 C 3.660685 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211548 6.628215 7.627509 33 H 1.081163 2.855929 3.585431 4.860585 5.904302 34 H 4.396950 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735833 2.167490 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668865 37 H 8.625088 6.561801 6.816834 6.309125 7.040332 38 H 10.098457 8.346816 8.551280 8.271043 8.857030 39 H 8.614834 7.279914 6.928069 7.069143 7.210629 40 H 6.836975 5.136353 4.614044 4.607224 4.787260 41 H 4.018395 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172662 6.057208 43 H 4.997024 5.073687 4.697672 5.095517 5.347397 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732521 4.175741 46 H 6.068614 4.220158 2.782993 2.168397 1.092503 47 H 6.834470 4.707062 3.511152 2.170152 1.092914 48 H 5.862963 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942206 3.762444 2.451171 2.423810 25 C 4.158053 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240629 5.749225 10.281071 6.755797 27 C 4.868264 7.229990 6.544776 10.512209 7.359941 28 C 6.122604 8.522774 7.897450 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897838 9.538790 30 C 5.869168 8.214630 7.958928 12.719612 9.088173 31 C 4.527883 6.852953 6.606900 11.479987 7.760442 32 H 6.768062 7.946513 7.060664 8.903967 7.156907 33 H 5.721277 7.616419 7.214051 11.287643 8.079036 34 H 2.423392 4.170881 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825939 2.737570 2.728297 4.581540 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183332 5.881613 4.632053 2.674488 3.407300 40 H 3.779785 4.033569 2.685848 4.591078 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050814 9.622205 13.915274 10.609182 43 H 6.515033 8.776672 8.662088 13.614937 9.866107 44 H 3.376794 5.133229 5.001453 9.872544 6.121824 45 H 2.554161 3.920934 3.532027 8.118903 4.475617 46 H 2.763856 4.791733 4.182524 8.565538 5.078162 47 H 2.689343 4.480397 4.393032 9.430201 5.579031 48 H 3.434341 5.703698 5.399233 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029992 9.070183 9.021978 7.912641 6.702636 27 C 8.693313 9.599908 9.351898 8.128954 7.045056 28 C 10.076073 10.982815 10.710407 9.465635 8.406333 29 C 10.839061 11.845453 11.699285 10.509168 9.368516 30 C 10.323057 11.429470 11.446218 10.350771 9.121008 31 C 8.969703 10.100024 10.178274 9.135249 7.873616 32 H 7.940024 8.388809 8.111188 7.339583 6.831226 33 H 9.098683 10.063247 10.119458 9.214449 8.156647 34 H 5.101074 5.995402 5.840150 4.722249 3.528100 35 H 6.800795 8.069980 8.397428 7.540838 6.166306 36 H 2.928292 4.248914 5.272147 5.287057 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244153 9.036096 8.656837 7.381824 6.399252 42 H 11.916351 12.911692 12.736608 11.525914 10.407260 43 H 11.054638 12.213253 12.312957 11.263361 10.000959 44 H 7.088643 8.245733 8.555101 7.776975 6.541127 45 H 5.419258 6.517947 6.812285 6.091301 4.901668 46 H 6.433249 7.420243 7.299553 6.144496 4.914652 47 H 6.774066 7.930414 8.086451 7.124098 5.812649 48 H 7.825997 8.928266 8.927692 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418137 7.181271 7.194998 33 H 3.148044 3.671401 4.080001 4.070443 3.593774 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294820 8.306244 9.593929 10.024526 9.210552 37 H 8.335450 9.140009 10.509804 11.159176 10.518717 38 H 10.049600 10.624895 12.010013 12.843274 12.381183 39 H 8.134126 8.165331 9.447615 10.583612 10.567278 40 H 5.881391 6.107198 7.446012 8.457259 8.301769 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051174 45 H 3.459951 4.486555 5.711445 6.135337 5.431461 46 H 3.321366 3.651463 4.732513 5.438062 5.221074 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187456 3.923789 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025819 4.972428 0.000000 35 H 2.829447 7.117593 4.766479 3.474617 0.000000 36 H 7.850860 8.751722 8.539444 5.213481 5.205136 37 H 9.141939 8.403209 9.278374 5.631129 6.814878 38 H 11.035673 9.149058 10.906054 7.020039 8.938923 39 H 9.429261 7.385774 9.487524 5.010202 8.078589 40 H 7.113797 6.459238 7.565766 2.740103 5.624280 41 H 3.368893 5.262533 4.235285 3.170663 4.520358 42 H 3.389605 7.961207 4.837418 6.929718 6.060475 43 H 2.135752 7.984408 4.096576 6.552621 4.572643 44 H 2.806451 5.153991 2.676925 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024798 46 H 4.246087 7.405779 6.245013 2.639539 3.062179 47 H 4.424392 8.587176 6.821988 3.871032 2.512281 48 H 3.062547 7.870444 5.725246 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707948 2.456670 0.000000 39 H 6.301632 4.959088 4.305484 0.000000 40 H 4.763449 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801709 10.082850 7.316265 5.416254 42 H 11.087529 12.242306 13.914817 11.558837 9.475845 43 H 9.723424 11.167107 13.133739 11.532084 9.223453 44 H 6.023897 7.103683 9.055077 8.290355 6.096558 45 H 4.826080 5.525870 7.338643 6.660654 4.587130 46 H 5.803139 6.868298 8.444931 6.372314 4.036972 47 H 5.371100 6.958233 8.858589 7.544078 5.157599 48 H 6.700430 8.105742 9.917377 8.081588 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490522 6.393228 6.056353 4.762131 4.403987 47 H 4.891514 6.870272 5.982080 4.903901 4.822651 48 H 3.550608 5.129080 4.542023 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599422156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= 0.000011 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000022 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3036 2559. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000018 0.000000581 0.000000197 2 9 0.000000312 0.000001058 0.000000640 3 9 -0.000000321 0.000000494 -0.000000046 4 8 -0.000000104 -0.000000008 -0.000000091 5 7 0.000000704 -0.000000038 0.000000415 6 7 0.000000622 -0.000000507 0.000000291 7 7 0.000000893 -0.000000397 0.000000466 8 7 -0.000000210 0.000000012 -0.000000147 9 7 -0.000000468 -0.000002024 -0.000001133 10 6 0.000000824 -0.000000768 0.000000412 11 6 0.000000757 -0.000000122 0.000000517 12 6 0.000000446 0.000000154 0.000000381 13 6 0.000000019 0.000000333 0.000000130 14 6 -0.000000123 0.000000638 0.000000144 15 6 -0.000000558 0.000000765 -0.000000102 16 6 -0.000000113 0.000000367 0.000000040 17 6 -0.000000037 0.000000195 0.000000030 18 6 -0.000000156 -0.000000160 -0.000000118 19 6 -0.000000308 -0.000001770 -0.000000867 20 6 -0.000000215 -0.000000516 -0.000000364 21 6 -0.000000116 -0.000000774 -0.000000355 22 6 -0.000000199 -0.000001084 -0.000000549 23 6 -0.000000361 -0.000001297 -0.000000785 24 6 -0.000000451 -0.000001122 -0.000000799 25 6 -0.000000355 -0.000000690 -0.000000556 26 6 0.000000019 0.000000561 0.000000224 27 6 -0.000000160 0.000000424 0.000000065 28 6 -0.000000155 0.000000620 0.000000142 29 6 -0.000000028 0.000000988 0.000000351 30 6 0.000000132 0.000001127 0.000000528 31 6 0.000000170 0.000000909 0.000000492 32 1 0.000000906 -0.000001014 0.000000261 33 1 0.000000845 0.000000235 0.000000705 34 1 -0.000000155 -0.000000095 -0.000000158 35 1 -0.000000003 0.000000888 0.000000340 36 1 -0.000000021 0.000000142 0.000000041 37 1 0.000000037 -0.000000582 -0.000000189 38 1 -0.000000071 -0.000001264 -0.000000527 39 1 -0.000000572 -0.000001283 -0.000000925 40 1 -0.000000473 -0.000000597 -0.000000579 41 1 -0.000000253 0.000000155 -0.000000135 42 1 -0.000000046 0.000001141 0.000000405 43 1 0.000000245 0.000001400 0.000000720 44 1 0.000000589 0.000000447 0.000000590 45 1 0.000000455 -0.000000014 0.000000341 46 1 -0.000000683 0.000000540 -0.000000296 47 1 -0.000000675 0.000000977 -0.000000111 48 1 -0.000000570 0.000000977 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 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 0.000000102 RMS 0.000000018 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= 9.09D-12 DEPred=-2.41D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.15448785D-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= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 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0.01500 -0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.923357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976607 6.695390 2 9 0 -1.994764 10.815134 2.800209 3 9 0 2.386990 9.360141 -0.036059 4 8 0 1.081036 8.426397 4.479610 5 7 0 1.111826 11.204077 5.090518 6 7 0 2.122453 10.931597 5.940784 7 7 0 2.691265 12.623066 4.552812 8 7 0 -0.489715 7.380875 6.490457 9 7 0 3.765524 4.212394 11.970404 10 6 0 3.042680 11.807296 5.578972 11 6 0 1.467969 12.209511 4.271973 12 6 0 -0.110352 10.433933 5.116187 13 6 0 -0.055257 9.193685 4.184244 14 6 0 -1.352898 8.342845 4.379039 15 6 0 -1.366131 7.118939 3.456155 16 6 0 -1.476022 7.894198 5.808477 17 6 0 -2.183965 7.277352 8.050515 18 6 0 -0.864690 7.031799 7.769188 19 6 0 2.980426 4.692461 11.260117 20 6 0 0.122879 6.437199 8.679386 21 6 0 -0.115398 6.360275 10.059253 22 6 0 0.815451 5.786635 10.908691 23 6 0 2.015180 5.282159 10.387290 24 6 0 2.268714 5.360223 9.011605 25 6 0 1.328080 5.933225 8.170888 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289433 1.978297 28 6 0 1.299916 9.719915 0.665792 29 6 0 0.336110 10.505725 0.054413 30 6 0 -0.782377 10.869069 0.796876 31 6 0 -0.895020 10.438603 2.108455 32 1 0 4.000061 11.862247 6.079880 33 1 0 0.813341 12.606003 3.508318 34 1 0 0.898008 7.979860 5.329454 35 1 0 -2.211514 8.977304 4.142471 36 1 0 -2.733961 7.069995 8.957307 37 1 0 -1.029301 6.766925 10.479605 38 1 0 0.623718 5.734093 11.974934 39 1 0 3.197116 4.969621 8.608869 40 1 0 1.518950 5.987363 7.104961 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459678 10.823437 -0.974744 43 1 0 -1.569167 11.481950 0.371104 44 1 0 -0.941527 11.084428 4.839188 45 1 0 -0.251352 10.109635 6.148701 46 1 0 -0.485235 6.498887 3.638143 47 1 0 -2.260586 6.517144 3.635749 48 1 0 -1.365664 7.427281 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441371 3.879135 5.595350 2.844233 0.000000 6 N 5.931136 5.179599 6.185637 3.081494 1.348542 7 N 7.626780 5.319690 5.638883 4.495578 2.190270 8 N 2.553703 5.260916 7.401915 2.757513 4.375115 9 N 9.342813 12.683437 13.136013 9.004238 10.161623 10 C 7.211563 5.837957 6.160119 4.060433 2.081023 11 C 6.590684 4.012592 5.246203 3.808514 1.344526 12 C 4.083924 3.009996 5.825409 2.419676 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806219 5.595039 2.957285 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919712 18 C 2.540641 6.346767 8.770205 4.068425 5.337584 19 C 8.183175 11.567613 12.236952 7.970271 9.162792 20 C 3.979681 7.629905 9.467248 4.744796 6.048233 21 C 4.695256 8.721898 10.824809 6.068998 7.046760 22 C 6.069253 9.946386 11.620122 6.954995 7.955354 23 C 6.759237 10.210645 11.198857 6.757184 7.996309 24 C 6.292593 9.301330 9.893107 5.599195 7.131897 25 C 4.977816 7.982388 8.956508 4.461218 6.108791 26 C 5.260867 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922457 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802004 4.783998 3.123128 33 H 6.772055 3.405008 5.057133 4.299322 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240121 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843448 37 H 4.419113 8.734600 11.356716 6.573226 7.301712 38 H 6.765921 10.809672 12.669701 7.977313 8.806484 39 H 7.118198 9.739926 9.729735 5.786006 7.456250 40 H 4.921998 7.361008 7.945017 3.610141 5.606945 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364167 2.554668 4.507664 5.765397 5.434870 44 H 4.146856 2.310684 6.149815 3.359343 2.072134 45 H 3.494251 3.840522 6.765637 2.719266 2.043480 46 H 4.204416 4.648742 5.471400 2.622321 5.176757 47 H 3.462212 4.386514 6.569990 3.940023 5.954566 48 H 4.608829 3.468038 4.877590 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430681 0.000000 9 N 9.176257 11.265616 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952661 0.000000 11 C 2.201441 1.321495 5.663031 11.335717 2.085602 12 C 2.431676 3.599826 3.369525 10.035450 3.470145 13 C 3.293659 4.409068 2.965409 10.001796 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925354 3.169180 10.357332 6.776773 16 C 4.710873 6.426909 1.304377 8.888129 5.981946 17 C 6.029072 8.036072 2.305424 7.756025 7.344844 18 C 5.241614 7.365606 1.377540 6.858436 6.547516 19 C 8.243678 10.390671 6.482214 1.162477 9.104952 20 C 5.630084 7.867030 2.461140 5.389752 6.853885 21 C 6.547271 8.798909 3.730690 4.829850 7.727640 22 C 7.270419 9.521169 4.875024 3.508333 8.343549 23 C 7.190207 9.401444 5.085708 2.591207 8.170257 24 C 6.363297 8.532777 4.248312 3.508909 7.344845 25 C 5.530652 7.726753 2.867738 4.831016 6.645494 26 C 4.018182 4.363531 4.421577 11.335378 4.647609 27 C 4.390458 4.473136 5.177654 11.501118 4.770124 28 C 5.474512 5.047085 6.526914 12.814300 5.615490 29 C 6.166178 5.501407 7.202037 13.905314 6.288112 30 C 5.907769 5.408303 6.683562 13.778333 6.195140 31 C 4.902544 4.858827 5.358723 12.559634 5.424324 32 H 2.100207 2.150286 6.356835 9.657823 1.081900 33 H 3.230217 2.148920 6.155734 12.279046 3.145710 34 H 3.253573 5.037688 1.905908 8.155898 4.394444 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898996 8.925763 3.349424 7.712843 8.199070 37 H 6.919461 9.124904 4.072025 5.633690 8.124197 38 H 8.103778 10.335404 5.833619 3.490922 9.145682 39 H 6.619572 8.676560 4.888204 3.492335 7.480503 40 H 5.115170 7.205577 2.520759 5.645365 6.206610 41 H 4.182004 4.544828 4.920313 10.692508 4.576249 42 H 7.113441 6.226758 8.275374 14.906757 7.112740 43 H 6.704647 6.077838 7.445167 14.691806 6.963970 44 H 3.259578 3.955577 4.080089 10.965192 4.116275 45 H 2.520675 4.186071 2.760388 9.208962 3.749305 46 H 5.634812 6.959335 2.985568 9.629308 6.662748 47 H 6.634124 7.914803 3.468626 10.540036 7.738633 48 H 6.076929 6.932234 4.175813 11.318469 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206955 4.782694 4.811630 3.912248 4.669271 18 C 6.669372 4.379722 4.263890 3.667466 4.342959 19 C 10.374378 8.959089 8.918765 8.913598 9.256466 20 C 7.386078 5.359540 5.276007 4.929746 5.473944 21 C 8.379333 6.405359 6.522849 6.142217 6.763195 22 C 9.258787 7.483822 7.588433 7.339776 7.878746 23 C 9.256606 7.670932 7.620008 7.537296 7.927652 24 C 8.367679 6.824718 6.587844 6.593389 6.867911 25 C 7.390052 5.626425 5.332687 5.231829 5.558183 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723931 3.582616 2.532694 3.619726 3.661323 28 C 4.385302 4.722784 3.806957 4.766754 4.653924 29 C 4.687409 5.081933 4.350877 5.121834 5.093113 30 C 4.351682 4.392881 3.848360 4.420315 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211551 6.628214 7.627511 33 H 1.081162 2.855930 3.585422 4.860582 5.904294 34 H 4.396939 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125466 5.740524 5.870915 4.948538 5.668865 37 H 8.625126 6.561834 6.816853 6.309132 7.040328 38 H 10.098485 8.346842 8.551294 8.271047 8.857025 39 H 8.614790 7.279895 6.928055 7.069139 7.210634 40 H 6.836925 5.136325 4.614024 4.607218 4.787269 41 H 4.018379 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172662 6.057207 43 H 4.997031 5.073687 4.697672 5.095517 5.347395 44 H 2.719047 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220159 2.782993 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485251 3.716595 1.401809 26 C 3.860725 6.240630 5.749226 10.281072 6.755799 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214631 7.958929 12.719614 9.088175 31 C 4.527883 6.852953 6.606901 11.479989 7.760444 32 H 6.768054 7.946499 7.060651 8.903950 7.156893 33 H 5.721277 7.616424 7.214052 11.287638 8.079036 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330359 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825944 2.737565 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673954 3.406734 39 H 6.183330 5.881616 4.632053 2.674488 3.407300 40 H 3.779782 4.033574 2.685849 4.591078 2.151785 41 H 4.885033 7.125815 6.264830 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915275 10.609183 43 H 6.515034 8.776673 8.662089 13.614939 9.866108 44 H 3.376799 5.133236 5.001461 9.872552 6.121832 45 H 2.554159 3.920933 3.532030 8.118912 4.475623 46 H 2.763857 4.791734 4.182525 8.565539 5.078163 47 H 2.689342 4.480395 4.393030 9.430199 5.579029 48 H 3.434341 5.703698 5.399233 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070192 9.021979 7.912634 6.702627 27 C 8.693321 9.599916 9.351898 8.128945 7.045047 28 C 10.076081 10.982822 10.710407 9.465627 8.406324 29 C 10.839071 11.845461 11.699285 10.509160 9.368508 30 C 10.323067 11.429479 11.446219 10.350764 9.121000 31 C 8.969714 10.100034 10.178276 9.135242 7.873608 32 H 7.940032 8.388815 8.111171 7.339543 6.831186 33 H 9.098704 10.063265 10.119455 9.214424 8.156622 34 H 5.101083 5.995409 5.840151 4.722242 3.528090 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928287 4.248911 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244161 9.036102 8.656836 7.381815 6.399242 42 H 11.916360 12.911700 12.736608 11.525906 10.407252 43 H 11.054648 12.213262 12.312959 11.263354 10.000952 44 H 7.088667 8.245754 8.555109 7.776969 6.541119 45 H 5.419281 6.517968 6.812293 6.091295 4.901658 46 H 6.433246 7.420240 7.299554 6.144500 4.914658 47 H 6.774057 7.930406 8.086449 7.124103 5.812656 48 H 7.825995 8.928264 8.927693 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600431 6.418156 7.181292 7.195015 33 H 3.148031 3.671377 4.079977 4.070427 3.593768 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306244 9.593929 10.024525 9.210552 37 H 8.335468 9.140026 10.509820 11.159194 10.518735 38 H 10.049613 10.624907 12.010025 12.843287 12.381198 39 H 8.134112 8.165315 9.447599 10.583597 10.567264 40 H 5.881372 6.107178 7.445993 8.457242 8.301752 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651462 4.732511 5.438059 5.221071 47 H 4.004028 4.723068 5.635207 5.956306 5.402180 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025813 4.972414 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850860 8.751704 8.539451 5.213480 5.205135 37 H 9.141958 8.403235 9.278415 5.631144 6.814886 38 H 11.035687 9.149077 10.906084 7.020050 8.938928 39 H 9.429248 7.385715 9.487482 5.010189 8.078584 40 H 7.113780 6.459176 7.565719 2.740079 5.624274 41 H 3.368893 5.262546 4.235257 3.170663 4.520359 42 H 3.389605 7.961229 4.837403 6.929718 6.060476 43 H 2.135752 7.984426 4.096578 6.552620 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557001 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246085 7.405781 6.245000 2.639541 3.062179 47 H 4.424391 8.587176 6.821983 3.871032 2.512282 48 H 3.062545 7.870451 5.725236 3.737050 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801724 10.082861 7.316249 5.416234 42 H 11.087529 12.242323 13.914830 11.558822 9.475828 43 H 9.723424 11.167126 13.133754 11.532071 9.223437 44 H 6.023903 7.103720 9.055106 8.290339 6.096536 45 H 4.826078 5.525906 7.338672 6.660638 4.587104 46 H 5.803141 6.868293 8.444926 6.372321 4.036984 47 H 5.371099 6.958219 8.858577 7.544087 5.157615 48 H 6.700429 8.105740 9.917374 8.081593 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490522 6.393226 6.056350 4.762132 4.403987 47 H 4.891516 6.870273 5.982079 4.903903 4.822648 48 H 3.550612 5.129079 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600411525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000021 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000105 0.000000603 0.000000217 2 9 0.000000294 0.000001074 0.000000644 3 9 -0.000000329 0.000000492 -0.000000039 4 8 -0.000000125 0.000000006 -0.000000117 5 7 0.000000494 -0.000000180 0.000000448 6 7 0.000000723 -0.000000617 0.000000258 7 7 0.000000925 -0.000000464 0.000000636 8 7 -0.000000234 0.000000006 -0.000000099 9 7 -0.000000481 -0.000002014 -0.000001145 10 6 0.000000836 -0.000000563 0.000000216 11 6 0.000000951 -0.000000002 0.000000557 12 6 0.000000392 0.000000162 0.000000381 13 6 0.000000078 0.000000309 0.000000172 14 6 -0.000000168 0.000000604 0.000000126 15 6 -0.000000536 0.000000790 -0.000000096 16 6 0.000000005 0.000000393 0.000000098 17 6 -0.000000047 0.000000149 0.000000017 18 6 -0.000000121 -0.000000106 -0.000000211 19 6 -0.000000212 -0.000001835 -0.000000788 20 6 -0.000000210 -0.000000545 -0.000000309 21 6 -0.000000121 -0.000000687 -0.000000444 22 6 -0.000000239 -0.000001060 -0.000000494 23 6 -0.000000414 -0.000001270 -0.000000778 24 6 -0.000000440 -0.000001127 -0.000000919 25 6 -0.000000442 -0.000000732 -0.000000582 26 6 0.000000003 0.000000568 0.000000244 27 6 -0.000000122 0.000000422 0.000000030 28 6 -0.000000163 0.000000636 0.000000126 29 6 -0.000000035 0.000000986 0.000000374 30 6 0.000000155 0.000001129 0.000000510 31 6 0.000000159 0.000000921 0.000000446 32 1 0.000000858 -0.000001042 0.000000239 33 1 0.000000796 0.000000234 0.000000701 34 1 -0.000000156 -0.000000131 -0.000000135 35 1 -0.000000019 0.000000876 0.000000324 36 1 -0.000000009 0.000000121 0.000000023 37 1 0.000000081 -0.000000553 -0.000000188 38 1 -0.000000036 -0.000001239 -0.000000503 39 1 -0.000000566 -0.000001329 -0.000000909 40 1 -0.000000491 -0.000000621 -0.000000554 41 1 -0.000000251 0.000000142 -0.000000126 42 1 -0.000000044 0.000001137 0.000000412 43 1 0.000000246 0.000001399 0.000000727 44 1 0.000000570 0.000000424 0.000000588 45 1 0.000000467 0.000000038 0.000000364 46 1 -0.000000676 0.000000535 -0.000000289 47 1 -0.000000677 0.000000977 -0.000000115 48 1 -0.000000567 0.000000983 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 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 0.000000222 RMS 0.000000045 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= -7.73D-12 DEPred=-5.92D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.62222495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 -0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 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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 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.253576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976599 6.695383 2 9 0 -1.994762 10.815129 2.800211 3 9 0 2.387002 9.360161 -0.036053 4 8 0 1.081039 8.426392 4.479609 5 7 0 1.111817 11.204077 5.090521 6 7 0 2.122458 10.931590 5.940768 7 7 0 2.691234 12.623094 4.552823 8 7 0 -0.489714 7.380864 6.490451 9 7 0 3.765518 4.212391 11.970409 10 6 0 3.042671 11.807307 5.578962 11 6 0 1.467939 12.209531 4.271991 12 6 0 -0.110354 10.433923 5.116192 13 6 0 -0.055255 9.193679 4.184244 14 6 0 -1.352894 8.342835 4.379032 15 6 0 -1.366120 7.118930 3.456147 16 6 0 -1.476021 7.894187 5.808470 17 6 0 -2.183963 7.277348 8.050510 18 6 0 -0.864689 7.031794 7.769184 19 6 0 2.980421 4.692459 11.260120 20 6 0 0.122880 6.437196 8.679384 21 6 0 -0.115372 6.360333 10.059258 22 6 0 0.815476 5.786693 10.908699 23 6 0 2.015177 5.282156 10.387291 24 6 0 2.268685 5.360161 9.011598 25 6 0 1.328054 5.933164 8.170879 26 6 0 0.068981 9.646648 2.734865 27 6 0 1.185381 9.289440 1.978300 28 6 0 1.299925 9.719928 0.665797 29 6 0 0.336119 10.505738 0.054419 30 6 0 -0.782371 10.869076 0.796881 31 6 0 -0.895016 10.438603 2.108458 32 1 0 4.000058 11.862258 6.079859 33 1 0 0.813296 12.606031 3.508353 34 1 0 0.898012 7.979851 5.329451 35 1 0 -2.211511 8.977291 4.142463 36 1 0 -2.733959 7.069991 8.957303 37 1 0 -1.029251 6.767033 10.479612 38 1 0 0.623765 5.734199 11.974948 39 1 0 3.197066 4.969513 8.608857 40 1 0 1.518903 5.987258 7.104946 41 1 0 1.958308 8.675431 2.423415 42 1 0 0.459688 10.823455 -0.974736 43 1 0 -1.569162 11.481956 0.371110 44 1 0 -0.941535 11.084413 4.839197 45 1 0 -0.251349 10.109620 6.148705 46 1 0 -0.485224 6.498879 3.638138 47 1 0 -2.260575 6.517133 3.635736 48 1 0 -1.365649 7.427274 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441365 3.879128 5.595345 2.844239 0.000000 6 N 5.931141 5.179592 6.185609 3.081487 1.348542 7 N 7.626772 5.319675 5.638889 4.495597 2.190270 8 N 2.553703 5.260914 7.401916 2.757513 4.375118 9 N 9.342812 12.683434 13.136018 9.004239 10.161627 10 C 7.211564 5.837945 6.160099 4.060439 2.081023 11 C 6.590671 4.012580 5.246221 3.808535 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712550 3.806223 5.595043 2.957282 5.049731 16 C 1.734629 4.224999 7.157547 2.930473 4.262362 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346762 8.770206 4.068423 5.337580 19 C 8.183174 11.567610 12.236957 7.970272 9.162795 20 C 3.979680 7.629900 9.467249 4.744795 6.048230 21 C 4.695257 8.721874 10.824794 6.068978 7.046716 22 C 6.069254 9.946365 11.620110 6.954979 7.955316 23 C 6.759235 10.210641 11.198860 6.757184 7.996310 24 C 6.292590 9.301344 9.893128 5.599214 7.131938 25 C 4.977813 7.982404 8.956529 4.461242 6.108837 26 C 5.260864 2.372478 3.623988 2.357417 3.010350 27 C 6.418398 3.621682 2.346596 2.648072 3.654746 28 C 7.588170 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945795 5.143123 30 C 6.922454 2.342249 3.607704 4.795986 4.704840 31 C 5.602148 1.352677 4.066154 3.684582 3.675055 32 H 7.998881 6.913063 6.801972 4.783999 3.123128 33 H 6.772034 3.404995 5.057177 4.299350 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843439 37 H 4.419115 8.734558 11.356686 6.573191 7.301633 38 H 6.765923 10.809640 12.669678 7.977287 8.806423 39 H 7.118194 9.739953 9.729772 5.786042 7.456323 40 H 4.921992 7.361041 7.945058 3.610193 5.607034 41 H 6.555303 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112078 43 H 7.364163 2.554667 4.507664 5.765397 5.434861 44 H 4.146838 2.310685 6.149819 3.359343 2.072133 45 H 3.494245 3.840527 6.765635 2.719264 2.043480 46 H 4.204421 4.648746 5.471407 2.622319 5.176760 47 H 3.462221 4.386516 6.569993 3.940021 5.954567 48 H 4.608834 3.468044 4.877591 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430692 0.000000 9 N 9.176265 11.265637 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952680 0.000000 11 C 2.201441 1.321495 5.663037 11.335729 2.085602 12 C 2.431677 3.599826 3.369520 10.035444 3.470145 13 C 3.293652 4.409074 2.965408 10.001795 4.286424 14 C 4.606381 5.891162 2.475592 10.044287 5.723931 15 C 5.734100 6.925362 3.169179 10.357332 6.776773 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029077 8.036066 2.305424 7.756023 7.344847 18 C 5.241619 7.365609 1.377539 6.858436 6.547523 19 C 8.243686 10.390689 6.482214 1.162477 9.104971 20 C 5.630090 7.867037 2.461139 5.389751 6.853896 21 C 6.547232 8.798866 3.730684 4.829850 7.727601 22 C 7.270385 9.521134 4.875020 3.508333 8.343517 23 C 7.190214 9.401459 5.085707 2.591207 8.170273 24 C 6.363348 8.532843 4.248316 3.508909 7.344912 25 C 5.530709 7.726820 2.867744 4.831016 6.645562 26 C 4.018166 4.363532 4.421577 11.335378 4.647598 27 C 4.390436 4.473143 5.177655 11.501121 4.770109 28 C 5.474487 5.047087 6.526915 12.814303 5.615470 29 C 6.166155 5.501400 7.202038 13.905316 6.288090 30 C 5.907750 5.408291 6.683562 13.778333 6.195120 31 C 4.902529 4.858817 5.358722 12.559633 5.424308 32 H 2.100207 2.150286 6.356849 9.657849 1.081900 33 H 3.230216 2.148920 6.155738 12.279055 3.145710 34 H 3.253573 5.037707 1.905909 8.155897 4.394455 35 H 5.082960 6.123494 3.320574 10.941019 6.138318 36 H 6.899001 8.925755 3.349423 7.712838 8.199073 37 H 6.919387 9.124817 4.072014 5.633692 8.124118 38 H 8.103720 10.335339 5.833613 3.490922 9.145621 39 H 6.619656 8.676669 4.888211 3.492334 7.480610 40 H 5.115273 7.205693 2.520771 5.645366 6.206728 41 H 4.181982 4.544844 4.920315 10.692512 4.576239 42 H 7.113417 6.226750 8.275374 14.906759 7.112715 43 H 6.704630 6.077820 7.445166 14.691805 6.963949 44 H 3.259581 3.955573 4.080080 10.965182 4.116275 45 H 2.520681 4.186070 2.760383 9.208950 3.749309 46 H 5.634806 6.959349 2.985567 9.629308 6.662750 47 H 6.634122 7.914809 3.468627 10.540038 7.738635 48 H 6.076919 6.932239 4.175812 11.318468 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883172 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669368 4.379711 4.263886 3.667465 4.342961 19 C 10.374387 8.959082 8.918763 8.913598 9.256467 20 C 7.386078 5.359530 5.276003 4.929745 5.473946 21 C 8.379287 6.405316 6.522826 6.142210 6.763204 22 C 9.258749 7.483785 7.588413 7.339770 7.878753 23 C 9.256613 7.670924 7.620006 7.537295 7.927652 24 C 8.367732 6.824740 6.587860 6.593394 6.867905 25 C 7.390107 5.626452 5.332707 5.231835 5.558175 26 C 3.299729 2.514494 1.523586 2.534747 2.994849 27 C 3.723949 3.582616 2.532694 3.619726 3.661326 28 C 4.385315 4.722784 3.806957 4.766755 4.653927 29 C 4.687414 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211548 6.628215 7.627509 33 H 1.081163 2.855929 3.585437 4.860587 5.904309 34 H 4.396957 2.661719 1.921873 2.470148 3.062148 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948539 5.668871 37 H 8.625039 6.561763 6.816813 6.309118 7.040339 38 H 10.098420 8.346788 8.551265 8.271039 8.857036 39 H 8.614880 7.279939 6.928086 7.069148 7.210623 40 H 6.837025 5.136385 4.614067 4.607229 4.787251 41 H 4.018403 3.823965 2.724617 3.859938 3.813273 42 H 5.519595 6.129934 5.434742 6.172663 6.057212 43 H 4.997022 5.073687 4.697672 5.095518 5.347400 44 H 2.719040 1.091203 2.188454 2.810199 4.221156 45 H 3.299641 1.091392 2.176352 2.732521 4.175741 46 H 6.068621 4.220158 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862968 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762390 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749223 10.281072 6.755797 27 C 4.868264 7.229989 6.544776 10.512212 7.359941 28 C 6.122605 8.522773 7.897451 11.846484 8.739527 29 C 6.573671 8.983919 8.545632 12.897840 9.538790 30 C 5.869168 8.214627 7.958927 12.719613 9.088172 31 C 4.527882 6.852949 6.606898 11.479987 7.760441 32 H 6.768063 7.946508 7.060663 8.903976 7.156908 33 H 5.721275 7.616405 7.214044 11.287645 8.079032 34 H 2.423392 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603769 2.939250 37 H 4.825935 2.737575 2.728296 4.581542 2.162642 38 H 6.862950 5.066147 4.646256 2.673955 3.406733 39 H 6.183335 5.881609 4.632052 2.674488 3.407300 40 H 3.779788 4.033564 2.685847 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622204 13.915276 10.609182 43 H 6.515033 8.776668 8.662086 13.614938 9.866105 44 H 3.376789 5.133216 5.001445 9.872541 6.121816 45 H 2.554158 3.920921 3.532018 8.118900 4.475609 46 H 2.763857 4.791739 4.182527 8.565539 5.078164 47 H 2.689344 4.480405 4.393035 9.430201 5.579034 48 H 3.434342 5.703703 5.399235 10.233816 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029981 9.070174 9.021978 7.912651 6.702647 27 C 8.693303 9.599901 9.351899 8.128965 7.045068 28 C 10.076064 10.982807 10.710408 9.465646 8.406344 29 C 10.839052 11.845445 11.699286 10.509179 9.368527 30 C 10.323046 11.429461 11.446218 10.350780 9.121017 31 C 8.969692 10.100015 10.178273 9.135258 7.873625 32 H 7.939998 8.388787 8.111193 7.339619 6.831261 33 H 9.098656 10.063224 10.119459 9.214472 8.156671 34 H 5.101065 5.995395 5.840151 4.722259 3.528112 35 H 6.800790 8.069976 8.397428 7.540840 6.166309 36 H 2.928296 4.248916 5.272144 5.287051 4.290779 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244145 9.036089 8.656839 7.381836 6.399265 42 H 11.916342 12.911684 12.736609 11.525924 10.407271 43 H 11.054626 12.213243 12.312956 11.263369 10.000968 44 H 7.088619 8.245712 8.555096 7.776985 6.541139 45 H 5.419232 6.517925 6.812280 6.091312 4.901682 46 H 6.433255 7.420248 7.299554 6.144491 4.914646 47 H 6.774077 7.930423 8.086452 7.124091 5.812641 48 H 7.826000 8.928269 8.927692 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617053 5.600409 6.418127 7.181262 7.194990 33 H 3.148054 3.671415 4.080016 4.070454 3.593779 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335431 9.139992 10.509787 11.159158 10.518697 38 H 10.049585 10.624882 12.010001 12.843260 12.381169 39 H 8.134144 8.165350 9.447634 10.583630 10.567295 40 H 5.881413 6.107221 7.446034 8.457279 8.301788 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459951 4.486554 5.711444 6.135336 5.431462 46 H 3.321369 3.651467 4.732517 5.438066 5.221078 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462242 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431164 5.025821 4.972435 0.000000 35 H 2.829447 7.117593 4.766478 3.474617 0.000000 36 H 7.850856 8.751713 8.539427 5.213479 5.205135 37 H 9.141919 8.403160 9.278326 5.631113 6.814869 38 H 11.035658 9.149018 10.906017 7.020028 8.938918 39 H 9.429278 7.385835 9.487566 5.010219 8.078594 40 H 7.113816 6.459301 7.565813 2.740131 5.624286 41 H 3.368892 5.262527 4.235300 3.170663 4.520359 42 H 3.389605 7.961196 4.837428 6.929718 6.060475 43 H 2.135752 7.984401 4.096578 6.552621 4.572643 44 H 2.806452 5.153991 2.676920 3.641783 2.556998 45 H 4.104405 4.599015 3.786423 2.555019 3.024799 46 H 4.246090 7.405780 6.245022 2.639538 3.062179 47 H 4.424393 8.587177 6.821993 3.871031 2.512281 48 H 3.062550 7.870442 5.725254 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305479 0.000000 38 H 4.707953 2.456671 0.000000 39 H 6.301625 4.959089 4.305484 0.000000 40 H 4.763441 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801694 10.082838 7.316286 5.416279 42 H 11.087528 12.242288 13.914804 11.558856 9.475865 43 H 9.723421 11.167087 13.133724 11.532101 9.223471 44 H 6.023883 7.103643 9.055047 8.290378 6.096586 45 H 4.826066 5.525828 7.338612 6.660677 4.587162 46 H 5.803145 6.868307 8.444939 6.372305 4.036959 47 H 5.371109 6.958250 8.858603 7.544064 5.157580 48 H 6.700435 8.105747 9.917382 8.081584 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082808 1.772396 0.000000 46 H 3.490527 6.393233 6.056357 4.762130 4.403986 47 H 4.891517 6.870276 5.982082 4.903899 4.822650 48 H 3.550610 5.129084 4.542026 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599675844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3507 3359. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000115 0.000000577 0.000000256 2 9 0.000000355 0.000001045 0.000000638 3 9 -0.000000297 0.000000476 -0.000000055 4 8 -0.000000093 -0.000000038 -0.000000037 5 7 0.000000748 -0.000000194 0.000000445 6 7 0.000000498 -0.000000402 0.000000266 7 7 0.000001074 -0.000000421 0.000000492 8 7 -0.000000067 -0.000000000 -0.000000148 9 7 -0.000000434 -0.000002057 -0.000001101 10 6 0.000000851 -0.000000742 0.000000350 11 6 0.000000597 -0.000000121 0.000000572 12 6 0.000000505 0.000000250 0.000000359 13 6 -0.000000005 0.000000328 0.000000157 14 6 -0.000000143 0.000000563 0.000000107 15 6 -0.000000573 0.000000835 -0.000000083 16 6 -0.000000333 0.000000424 0.000000033 17 6 -0.000000101 0.000000166 0.000000030 18 6 -0.000000169 -0.000000110 -0.000000132 19 6 -0.000000486 -0.000001630 -0.000001035 20 6 -0.000000190 -0.000000539 -0.000000429 21 6 -0.000000081 -0.000000739 -0.000000287 22 6 -0.000000174 -0.000001130 -0.000000546 23 6 -0.000000255 -0.000001364 -0.000000759 24 6 -0.000000420 -0.000001123 -0.000000669 25 6 -0.000000405 -0.000000708 -0.000000566 26 6 0.000000025 0.000000554 0.000000200 27 6 -0.000000164 0.000000415 0.000000094 28 6 -0.000000187 0.000000654 0.000000095 29 6 -0.000000001 0.000000967 0.000000354 30 6 0.000000111 0.000001121 0.000000590 31 6 0.000000124 0.000000915 0.000000471 32 1 0.000000906 -0.000001024 0.000000270 33 1 0.000000839 0.000000263 0.000000674 34 1 -0.000000132 -0.000000106 -0.000000184 35 1 0.000000001 0.000000884 0.000000328 36 1 -0.000000061 0.000000133 0.000000014 37 1 0.000000033 -0.000000606 -0.000000178 38 1 -0.000000085 -0.000001270 -0.000000548 39 1 -0.000000585 -0.000001265 -0.000000932 40 1 -0.000000441 -0.000000587 -0.000000580 41 1 -0.000000263 0.000000151 -0.000000123 42 1 -0.000000050 0.000001145 0.000000399 43 1 0.000000249 0.000001401 0.000000711 44 1 0.000000591 0.000000432 0.000000625 45 1 0.000000461 -0.000000001 0.000000309 46 1 -0.000000663 0.000000532 -0.000000285 47 1 -0.000000660 0.000000979 -0.000000117 48 1 -0.000000565 0.000000969 -0.000000042 ------------------------------------------------------------------- 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 0.000000142 RMS 0.000000039 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 2.00D-11 DEPred=-2.25D-11 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.36011599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 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=-1.597697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976604 6.695388 2 9 0 -1.994764 10.815134 2.800209 3 9 0 2.386991 9.360144 -0.036059 4 8 0 1.081036 8.426396 4.479610 5 7 0 1.111825 11.204076 5.090520 6 7 0 2.122453 10.931593 5.940784 7 7 0 2.691263 12.623067 4.552816 8 7 0 -0.489715 7.380874 6.490455 9 7 0 3.765525 4.212398 11.970405 10 6 0 3.042679 11.807294 5.578973 11 6 0 1.467967 12.209512 4.271977 12 6 0 -0.110353 10.433931 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352898 8.342843 4.379037 15 6 0 -1.366130 7.118938 3.456153 16 6 0 -1.476023 7.894196 5.808475 17 6 0 -2.183965 7.277349 8.050513 18 6 0 -0.864691 7.031797 7.769187 19 6 0 2.980427 4.692465 11.260117 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115393 6.360286 10.059254 22 6 0 0.815456 5.786647 10.908692 23 6 0 2.015181 5.282161 10.387290 24 6 0 2.268710 5.360214 9.011604 25 6 0 1.328076 5.933215 8.170886 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336111 10.505728 0.054414 30 6 0 -0.782376 10.869071 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000060 11.862244 6.079881 33 1 0 0.813338 12.606006 3.508324 34 1 0 0.898008 7.979858 5.329454 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733962 7.069991 8.957305 37 1 0 -1.029292 6.766944 10.479605 38 1 0 0.623727 5.734114 11.974936 39 1 0 3.197109 4.969605 8.608866 40 1 0 1.518942 5.987345 7.104958 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459679 10.823441 -0.974743 43 1 0 -1.569167 11.481952 0.371105 44 1 0 -0.941528 11.084426 4.839189 45 1 0 -0.251353 10.109632 6.148701 46 1 0 -0.485234 6.498886 3.638141 47 1 0 -2.260584 6.517143 3.635746 48 1 0 -1.365663 7.427281 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441371 3.879135 5.595350 2.844234 0.000000 6 N 5.931136 5.179599 6.185635 3.081493 1.348542 7 N 7.626779 5.319689 5.638884 4.495580 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375114 9 N 9.342813 12.683436 13.136012 9.004237 10.161619 10 C 7.211563 5.837956 6.160118 4.060433 2.081023 11 C 6.590683 4.012592 5.246205 3.808516 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770205 4.068424 5.337582 19 C 8.183175 11.567611 12.236952 7.970271 9.162788 20 C 3.979680 7.629904 9.467247 4.744795 6.048230 21 C 4.695256 8.721894 10.824805 6.068993 7.046750 22 C 6.069253 9.946382 11.620119 6.954992 7.955344 23 C 6.759236 10.210643 11.198857 6.757183 7.996306 24 C 6.292593 9.301332 9.893110 5.599197 7.131900 25 C 4.977815 7.982390 8.956511 4.461222 6.108796 26 C 5.260866 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621681 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922457 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802001 4.783997 3.123128 33 H 6.772054 3.405008 5.057138 4.299325 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843446 37 H 4.419114 8.734592 11.356711 6.573219 7.301696 38 H 6.765921 10.809665 12.669696 7.977307 8.806470 39 H 7.118197 9.739930 9.729741 5.786012 7.456259 40 H 4.921997 7.361014 7.945024 3.610150 5.606958 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146855 2.310684 6.149816 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648742 5.471400 2.622320 5.176757 47 H 3.462212 4.386514 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430681 0.000000 9 N 9.176252 11.265612 7.627330 0.000000 10 C 1.320823 1.357194 5.736010 9.952656 0.000000 11 C 2.201441 1.321496 5.663030 11.335714 2.085602 12 C 2.431676 3.599826 3.369523 10.035447 3.470145 13 C 3.293658 4.409068 2.965408 10.001795 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169181 10.357333 6.776773 16 C 4.710872 6.426909 1.304377 8.888129 5.981946 17 C 6.029071 8.036071 2.305424 7.756025 7.344843 18 C 5.241612 7.365605 1.377539 6.858436 6.547514 19 C 8.243674 10.390666 6.482214 1.162477 9.104948 20 C 5.630082 7.867028 2.461139 5.389752 6.853883 21 C 6.547260 8.798898 3.730689 4.829850 7.727628 22 C 7.270408 9.521158 4.875023 3.508333 8.343537 23 C 7.190203 9.401440 5.085707 2.591207 8.170253 24 C 6.363301 8.532782 4.248313 3.508909 7.344850 25 C 5.530658 7.726760 2.867739 4.831016 6.645501 26 C 4.018181 4.363532 4.421576 11.335377 4.647608 27 C 4.390456 4.473137 5.177654 11.501118 4.770123 28 C 5.474510 5.047085 6.526914 12.814299 5.615488 29 C 6.166176 5.501407 7.202037 13.905313 6.288111 30 C 5.907767 5.408303 6.683562 13.778332 6.195139 31 C 4.902542 4.858827 5.358723 12.559633 5.424323 32 H 2.100207 2.150286 6.356834 9.657817 1.081900 33 H 3.230217 2.148920 6.155734 12.279042 3.145710 34 H 3.253572 5.037689 1.905908 8.155896 4.394444 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898996 8.925762 3.349424 7.712843 8.199070 37 H 6.919444 9.124886 4.072023 5.633690 8.124179 38 H 8.103763 10.335388 5.833618 3.490922 9.145665 39 H 6.619581 8.676572 4.888206 3.492335 7.480514 40 H 5.115185 7.205592 2.520761 5.645366 6.206626 41 H 4.182002 4.544829 4.920313 10.692508 4.576248 42 H 7.113439 6.226758 8.275374 14.906756 7.112738 43 H 6.704645 6.077837 7.445167 14.691805 6.963968 44 H 3.259578 3.955577 4.080088 10.965189 4.116275 45 H 2.520675 4.186071 2.760386 9.208958 3.749305 46 H 5.634811 6.959335 2.985569 9.629310 6.662747 47 H 6.634123 7.914803 3.468627 10.540037 7.738633 48 H 6.076928 6.932235 4.175813 11.318470 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669370 4.379720 4.263889 3.667466 4.342960 19 C 10.374374 8.959086 8.918763 8.913598 9.256468 20 C 7.386075 5.359537 5.276006 4.929746 5.473945 21 C 8.379323 6.405350 6.522845 6.142216 6.763197 22 C 9.258777 7.483815 7.588428 7.339775 7.878748 23 C 9.256602 7.670929 7.620007 7.537296 7.927653 24 C 8.367684 6.824720 6.587846 6.593390 6.867911 25 C 7.390058 5.626429 5.332690 5.231830 5.558182 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619726 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121834 5.093113 30 C 4.351683 4.392881 3.848360 4.420315 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585424 4.860583 5.904296 34 H 4.396940 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625109 6.561821 6.816846 6.309129 7.040330 38 H 10.098470 8.346831 8.551288 8.271046 8.857028 39 H 8.614801 7.279901 6.928060 7.069141 7.210634 40 H 6.836939 5.136334 4.614031 4.607220 4.787267 41 H 4.018382 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057207 43 H 4.997031 5.073686 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281071 6.755798 27 C 4.868264 7.229989 6.544776 10.512209 7.359941 28 C 6.122604 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897838 9.538791 30 C 5.869169 8.214630 7.958929 12.719612 9.088174 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768054 7.946498 7.060650 8.903945 7.156890 33 H 5.721277 7.616422 7.214051 11.287635 8.079033 34 H 2.423391 4.170881 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662089 13.614938 9.866107 44 H 3.376799 5.133234 5.001459 9.872549 6.121829 45 H 2.554159 3.920932 3.532028 8.118908 4.475620 46 H 2.763857 4.791735 4.182526 8.565541 5.078164 47 H 2.689343 4.480396 4.393031 9.430201 5.579030 48 H 3.434342 5.703699 5.399234 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021978 7.912636 6.702630 27 C 8.693318 9.599912 9.351897 8.128948 7.045050 28 C 10.076078 10.982819 10.710406 9.465629 8.406327 29 C 10.839067 11.845457 11.699284 10.509163 9.368510 30 C 10.323063 11.429475 11.446218 10.350766 9.121002 31 C 8.969710 10.100030 10.178274 9.135244 7.873610 32 H 7.940020 8.388802 8.111166 7.339548 6.831192 33 H 9.098694 10.063255 10.119452 9.214428 8.156627 34 H 5.101079 5.995406 5.840150 4.722244 3.528093 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656836 7.381817 6.399245 42 H 11.916356 12.911696 12.736607 11.525908 10.407255 43 H 11.054644 12.213258 12.312957 11.263356 10.000954 44 H 7.088658 8.245746 8.555106 7.776971 6.541122 45 H 5.419271 6.517959 6.812289 6.091296 4.901661 46 H 6.433248 7.420242 7.299555 6.144500 4.914657 47 H 6.774061 7.930409 8.086451 7.124102 5.812654 48 H 7.825996 8.928266 8.927694 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418154 7.181289 7.195013 33 H 3.148034 3.671381 4.079982 4.070431 3.593771 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593929 10.024525 9.210552 37 H 8.335461 9.140019 10.509814 11.159187 10.518728 38 H 10.049607 10.624902 12.010020 12.843281 12.381192 39 H 8.134116 8.165320 9.447604 10.583602 10.567269 40 H 5.881379 6.107185 7.446000 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732511 5.438059 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025813 4.972416 0.000000 35 H 2.829447 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751704 8.539449 5.213480 5.205135 37 H 9.141951 8.403217 9.278399 5.631138 6.814883 38 H 11.035681 9.149059 10.906070 7.020045 8.938926 39 H 9.429253 7.385728 9.487492 5.010193 8.078585 40 H 7.113786 6.459192 7.565733 2.740088 5.624276 41 H 3.368893 5.262544 4.235262 3.170663 4.520359 42 H 3.389605 7.961226 4.837406 6.929718 6.060476 43 H 2.135752 7.984424 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676931 3.641785 2.557001 45 H 4.104402 4.599011 3.786428 2.555021 3.024793 46 H 4.246085 7.405779 6.245002 2.639541 3.062179 47 H 4.424391 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725239 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082856 7.316254 5.416241 42 H 11.087529 12.242316 13.914825 11.558827 9.475834 43 H 9.723424 11.167119 13.133747 11.532075 9.223443 44 H 6.023901 7.103707 9.055095 8.290345 6.096544 45 H 4.826077 5.525892 7.338660 6.660643 4.587114 46 H 5.803141 6.868296 8.444929 6.372320 4.036981 47 H 5.371100 6.958224 8.858582 7.544085 5.157609 48 H 6.700430 8.105741 9.917376 8.081592 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490522 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601210790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000032 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 580. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000065 0.000000612 0.000000185 2 9 0.000000272 0.000001078 0.000000651 3 9 -0.000000360 0.000000505 -0.000000017 4 8 -0.000000115 0.000000030 -0.000000142 5 7 0.000000420 0.000000006 0.000000273 6 7 0.000000937 -0.000000769 0.000000476 7 7 0.000000638 -0.000000574 0.000000611 8 7 -0.000000182 -0.000000015 -0.000000061 9 7 -0.000000376 -0.000002076 -0.000001051 10 6 0.000000814 -0.000000514 0.000000182 11 6 0.000001181 0.000000169 0.000000462 12 6 0.000000328 0.000000027 0.000000396 13 6 0.000000101 0.000000292 0.000000188 14 6 -0.000000149 0.000000622 0.000000149 15 6 -0.000000524 0.000000760 -0.000000095 16 6 -0.000000136 0.000000430 0.000000012 17 6 0.000000001 0.000000164 -0.000000032 18 6 -0.000000168 -0.000000160 -0.000000087 19 6 -0.000000617 -0.000001598 -0.000001149 20 6 -0.000000225 -0.000000512 -0.000000332 21 6 -0.000000078 -0.000000719 -0.000000373 22 6 -0.000000002 -0.000001145 -0.000000581 23 6 -0.000000301 -0.000001333 -0.000000676 24 6 -0.000000481 -0.000001161 -0.000000672 25 6 -0.000000341 -0.000000793 -0.000000535 26 6 0.000000017 0.000000570 0.000000271 27 6 -0.000000071 0.000000413 -0.000000020 28 6 -0.000000155 0.000000633 0.000000117 29 6 -0.000000040 0.000000981 0.000000394 30 6 0.000000179 0.000001124 0.000000470 31 6 0.000000125 0.000000968 0.000000422 32 1 0.000000850 -0.000001053 0.000000252 33 1 0.000000822 0.000000185 0.000000758 34 1 -0.000000181 -0.000000126 -0.000000117 35 1 -0.000000023 0.000000874 0.000000330 36 1 0.000000001 0.000000125 0.000000041 37 1 0.000000048 -0.000000528 -0.000000193 38 1 -0.000000059 -0.000001223 -0.000000557 39 1 -0.000000621 -0.000001301 -0.000000923 40 1 -0.000000502 -0.000000613 -0.000000593 41 1 -0.000000251 0.000000145 -0.000000121 42 1 -0.000000047 0.000001135 0.000000422 43 1 0.000000248 0.000001394 0.000000734 44 1 0.000000562 0.000000442 0.000000557 45 1 0.000000461 0.000000027 0.000000416 46 1 -0.000000684 0.000000536 -0.000000292 47 1 -0.000000682 0.000000979 -0.000000114 48 1 -0.000000567 0.000000988 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 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 0.000000311 RMS 0.000000062 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= -5.37D-11 DEPred=-1.60D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.35555863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.189749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976606 6.695385 2 9 0 -1.994763 10.815124 2.800209 3 9 0 2.387009 9.360168 -0.036049 4 8 0 1.081042 8.426392 4.479610 5 7 0 1.111811 11.204081 5.090520 6 7 0 2.122458 10.931595 5.940762 7 7 0 2.691218 12.623109 4.552824 8 7 0 -0.489713 7.380860 6.490450 9 7 0 3.765512 4.212378 11.970406 10 6 0 3.042664 11.807319 5.578957 11 6 0 1.467925 12.209541 4.271994 12 6 0 -0.110356 10.433921 5.116192 13 6 0 -0.055253 9.193678 4.184244 14 6 0 -1.352891 8.342831 4.379031 15 6 0 -1.366113 7.118925 3.456147 16 6 0 -1.476019 7.894185 5.808470 17 6 0 -2.183960 7.277355 8.050513 18 6 0 -0.864687 7.031795 7.769184 19 6 0 2.980417 4.692448 11.260118 20 6 0 0.122880 6.437195 8.679384 21 6 0 -0.115362 6.360351 10.059261 22 6 0 0.815485 5.786709 10.908701 23 6 0 2.015174 5.282149 10.387290 24 6 0 2.268673 5.360134 9.011594 25 6 0 1.328044 5.933140 8.170876 26 6 0 0.068983 9.646647 2.734866 27 6 0 1.185386 9.289443 1.978301 28 6 0 1.299930 9.719932 0.665799 29 6 0 0.336123 10.505740 0.054420 30 6 0 -0.782369 10.869074 0.796881 31 6 0 -0.895015 10.438601 2.108457 32 1 0 4.000052 11.862273 6.079851 33 1 0 0.813277 12.606041 3.508360 34 1 0 0.898014 7.979850 5.329452 35 1 0 -2.211509 8.977286 4.142460 36 1 0 -2.733954 7.070001 8.957307 37 1 0 -1.029232 6.767070 10.479617 38 1 0 0.623781 5.734230 11.974952 39 1 0 3.197046 4.969468 8.608851 40 1 0 1.518885 5.987220 7.104941 41 1 0 1.958314 8.675435 2.423418 42 1 0 0.459693 10.823458 -0.974735 43 1 0 -1.569161 11.481953 0.371109 44 1 0 -0.941540 11.084408 4.839198 45 1 0 -0.251349 10.109617 6.148706 46 1 0 -0.485216 6.498876 3.638140 47 1 0 -2.260567 6.517128 3.635735 48 1 0 -1.365641 7.427269 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916293 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441357 3.879125 5.595343 2.844242 0.000000 6 N 5.931137 5.179589 6.185600 3.081486 1.348542 7 N 7.626763 5.319670 5.638890 4.495605 2.190270 8 N 2.553703 5.260914 7.401917 2.757514 4.375123 9 N 9.342811 12.683436 13.136019 9.004240 10.161638 10 C 7.211559 5.837941 6.160091 4.060442 2.081023 11 C 6.590661 4.012575 5.246225 3.808543 1.344527 12 C 4.083906 3.009997 5.825407 2.419677 1.444818 13 C 4.031217 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712555 3.806224 5.595045 2.957281 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262362 17 C 1.713050 6.333821 9.519682 4.973114 5.919700 18 C 2.540641 6.346760 8.770207 4.068423 5.337580 19 C 8.183173 11.567611 12.236958 7.970273 9.162805 20 C 3.979680 7.629900 9.467250 4.744795 6.048234 21 C 4.695257 8.721868 10.824789 6.068972 7.046706 22 C 6.069254 9.946361 11.620106 6.954974 7.955310 23 C 6.759235 10.210642 11.198862 6.757185 7.996319 24 C 6.292589 9.301350 9.893135 5.599222 7.131961 25 C 4.977812 7.982410 8.956536 4.461251 6.108859 26 C 5.260862 2.372478 3.623988 2.357418 3.010349 27 C 6.418398 3.621682 2.346596 2.648072 3.654744 28 C 7.588169 4.075556 1.343042 4.033151 4.670786 29 C 7.835364 3.614983 2.350884 4.945796 5.143119 30 C 6.922452 2.342249 3.607704 4.795986 4.704836 31 C 5.602145 1.352678 4.066154 3.684582 3.675052 32 H 7.998878 6.913058 6.801961 4.784002 3.123128 33 H 6.772021 3.404989 5.057190 4.299359 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240133 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447727 7.244460 10.599509 6.036867 6.843433 37 H 4.419116 8.734546 11.356677 6.573180 7.301610 38 H 6.765923 10.809633 12.669671 7.977279 8.806410 39 H 7.118193 9.739963 9.729785 5.786055 7.456357 40 H 4.921990 7.361053 7.945071 3.610212 5.607071 41 H 6.555303 4.510771 2.588748 2.249345 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112074 43 H 7.364160 2.554667 4.507664 5.765397 5.434857 44 H 4.146825 2.310686 6.149820 3.359343 2.072133 45 H 3.494237 3.840529 6.765634 2.719263 2.043481 46 H 4.204425 4.648747 5.471411 2.622318 5.176761 47 H 3.462229 4.386516 6.569996 3.940021 5.954567 48 H 4.608839 3.468045 4.877593 3.358106 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442219 6.430699 0.000000 9 N 9.176281 11.265658 7.627329 0.000000 10 C 1.320823 1.357194 5.736030 9.952702 0.000000 11 C 2.201442 1.321495 5.663043 11.335744 2.085602 12 C 2.431677 3.599826 3.369521 10.035448 3.470145 13 C 3.293651 4.409076 2.965408 10.001796 4.286424 14 C 4.606382 5.891163 2.475591 10.044286 5.723932 15 C 5.734099 6.925365 3.169177 10.357327 6.776774 16 C 4.710880 6.426915 1.304377 8.888128 5.981955 17 C 6.029076 8.036061 2.305424 7.756022 7.344846 18 C 5.241623 7.365612 1.377539 6.858435 6.547528 19 C 8.243701 10.390708 6.482213 1.162477 9.104991 20 C 5.630097 7.867045 2.461139 5.389750 6.853905 21 C 6.547224 8.798857 3.730683 4.829850 7.727594 22 C 7.270382 9.521131 4.875018 3.508333 8.343516 23 C 7.190227 9.401475 5.085706 2.591207 8.170291 24 C 6.363377 8.532877 4.248317 3.508909 7.344948 25 C 5.530737 7.726851 2.867745 4.831016 6.645596 26 C 4.018162 4.363532 4.421577 11.335379 4.647594 27 C 4.390429 4.473145 5.177656 11.501122 4.770105 28 C 5.474478 5.047086 6.526916 12.814304 5.615463 29 C 6.166147 5.501396 7.202038 13.905317 6.288082 30 C 5.907744 5.408285 6.683562 13.778334 6.195113 31 C 4.902524 4.858813 5.358723 12.559634 5.424303 32 H 2.100207 2.150286 6.356858 9.657876 1.081900 33 H 3.230217 2.148920 6.155742 12.279068 3.145710 34 H 3.253577 5.037716 1.905910 8.155898 4.394461 35 H 5.082960 6.123493 3.320575 10.941019 6.138318 36 H 6.898999 8.925748 3.349423 7.712837 8.199070 37 H 6.919366 9.124792 4.072011 5.633691 8.124095 38 H 8.103708 10.335325 5.833611 3.490921 9.145609 39 H 6.619698 8.676718 4.888213 3.492334 7.480662 40 H 5.115317 7.205740 2.520773 5.645366 6.206778 41 H 4.181975 4.544849 4.920316 10.692513 4.576236 42 H 7.113408 6.226745 8.275375 14.906760 7.112706 43 H 6.704624 6.077813 7.445167 14.691806 6.963941 44 H 3.259582 3.955571 4.080079 10.965184 4.116275 45 H 2.520684 4.186070 2.760384 9.208952 3.749310 46 H 5.634805 6.959354 2.985563 9.629301 6.662753 47 H 6.634123 7.914811 3.468624 10.540031 7.738636 48 H 6.076917 6.932241 4.175809 11.318462 6.976689 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379823 1.552342 0.000000 14 C 4.787474 2.541644 1.563888 0.000000 15 C 5.883175 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965559 2.519000 1.503242 2.479219 17 C 7.206936 4.782675 4.811623 3.912249 4.669279 18 C 6.669369 4.379708 4.263885 3.667465 4.342961 19 C 10.374401 8.959085 8.918764 8.913597 9.256461 20 C 7.386082 5.359529 5.276003 4.929745 5.473944 21 C 8.379277 6.405305 6.522820 6.142208 6.763204 22 C 9.258744 7.483777 7.588408 7.339769 7.878752 23 C 9.256624 7.670926 7.620007 7.537295 7.927648 24 C 8.367759 6.824753 6.587868 6.593394 6.867898 25 C 7.390132 5.626465 5.332714 5.231836 5.558168 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723953 3.582615 2.532694 3.619727 3.661328 28 C 4.385318 4.722783 3.806957 4.766755 4.653930 29 C 4.687413 5.081932 4.350877 5.121836 5.093119 30 C 4.351676 4.392881 3.848360 4.420316 4.634228 31 C 3.660684 3.108405 2.562016 3.123685 3.613648 32 H 3.130592 4.456937 5.211547 6.628217 7.627510 33 H 1.081162 2.855929 3.585441 4.860588 5.904313 34 H 4.396965 2.661720 1.921873 2.470147 3.062145 35 H 4.899234 2.735833 2.167490 1.093492 2.153886 36 H 8.125442 5.740504 5.870908 4.948539 5.668875 37 H 8.625015 6.561742 6.816801 6.309115 7.040343 38 H 10.098406 8.346774 8.551257 8.271036 8.857037 39 H 8.614920 7.279960 6.928098 7.069150 7.210614 40 H 6.837066 5.136409 4.614082 4.607232 4.787240 41 H 4.018410 3.823964 2.724617 3.859939 3.813275 42 H 5.519594 6.129933 5.434742 6.172664 6.057214 43 H 4.997017 5.073687 4.697672 5.095518 5.347401 44 H 2.719038 1.091203 2.188453 2.810197 4.221155 45 H 3.299641 1.091392 2.176352 2.732522 4.175741 46 H 6.068626 4.220158 2.782994 2.168398 1.092502 47 H 6.834475 4.707061 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735076 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719456 3.025734 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942202 3.762443 2.451171 2.423809 25 C 4.158055 3.762389 2.485250 3.716594 1.401809 26 C 3.860725 6.240625 5.749223 10.281073 6.755797 27 C 4.868265 7.229989 6.544776 10.512213 7.359942 28 C 6.122606 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214625 7.958926 12.719614 9.088172 31 C 4.527881 6.852947 6.606897 11.479988 7.760441 32 H 6.768066 7.946508 7.060670 8.904000 7.156920 33 H 5.721273 7.616395 7.214043 11.287657 8.079034 34 H 2.423391 4.170879 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603767 2.939250 37 H 4.825933 2.737578 2.728296 4.581541 2.162642 38 H 6.862949 5.066149 4.646256 2.673954 3.406733 39 H 6.183335 5.881607 4.632052 2.674487 3.407299 40 H 3.779789 4.033561 2.685847 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622204 13.915277 10.609182 43 H 6.515032 8.776666 8.662085 13.614939 9.866105 44 H 3.376785 5.133205 5.001440 9.872543 6.121814 45 H 2.554157 3.920914 3.532015 8.118902 4.475608 46 H 2.763857 4.791742 4.182526 8.565532 5.078161 47 H 2.689345 4.480410 4.393036 9.430195 5.579032 48 H 3.434342 5.703705 5.399234 10.233811 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029975 9.070170 9.021979 7.912658 6.702654 27 C 8.693298 9.599896 9.351900 8.128972 7.045076 28 C 10.076059 10.982803 10.710409 9.465653 8.406352 29 C 10.839047 11.845440 11.699287 10.509185 9.368533 30 C 10.323040 11.429456 11.446218 10.350787 9.121024 31 C 8.969686 10.100010 10.178274 9.135264 7.873632 32 H 7.939993 8.388787 8.111215 7.339660 6.831298 33 H 9.098644 10.063217 10.119468 9.214496 8.156693 34 H 5.101059 5.995390 5.840151 4.722266 3.528121 35 H 6.800788 8.069975 8.397428 7.540842 6.166311 36 H 2.928299 4.248917 5.272143 5.287048 4.290776 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244140 9.036085 8.656840 7.381844 6.399273 42 H 11.916337 12.911680 12.736610 11.525931 10.407278 43 H 11.054621 12.213238 12.312957 11.263376 10.000974 44 H 7.088606 8.245703 8.555097 7.776996 6.541150 45 H 5.419219 6.517916 6.812281 6.091324 4.901695 46 H 6.433256 7.420247 7.299548 6.144481 4.914637 47 H 6.774081 7.930425 8.086447 7.124080 5.812630 48 H 7.826000 8.928267 8.927688 7.816093 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617048 5.600403 6.418118 7.181252 7.194982 33 H 3.148060 3.671426 4.080026 4.070460 3.593781 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762247 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210547 37 H 8.335420 9.139982 10.509777 11.159148 10.518686 38 H 10.049577 10.624875 12.009993 12.843252 12.381161 39 H 8.134156 8.165363 9.447646 10.583642 10.567306 40 H 5.881427 6.107236 7.446047 8.457292 8.301800 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991296 4.929832 4.986119 4.051177 45 H 3.459951 4.486554 5.711443 6.135336 5.431462 46 H 3.321371 3.651471 4.732521 5.438070 5.221080 47 H 4.004031 4.723072 5.635212 5.956311 5.402185 48 H 2.662847 3.187460 3.923794 4.232187 3.844647 31 32 33 34 35 31 C 0.000000 32 H 6.462235 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431164 5.025828 4.972443 0.000000 35 H 2.829446 7.117593 4.766475 3.474617 0.000000 36 H 7.850854 8.751712 8.539415 5.213478 5.205135 37 H 9.141908 8.403139 9.278300 5.631103 6.814866 38 H 11.035650 9.149008 10.906002 7.020021 8.938916 39 H 9.429289 7.385894 9.487603 5.010231 8.078597 40 H 7.113828 6.459354 7.565849 2.740150 5.624289 41 H 3.368893 5.262522 4.235313 3.170664 4.520359 42 H 3.389605 7.961184 4.837434 6.929718 6.060475 43 H 2.135752 7.984392 4.096576 6.552621 4.572642 44 H 2.806453 5.153991 2.676916 3.641783 2.556996 45 H 4.104405 4.599016 3.786421 2.555018 3.024802 46 H 4.246092 7.405782 6.245029 2.639535 3.062179 47 H 4.424394 8.587179 6.821995 3.871029 2.512281 48 H 3.062551 7.870441 5.725259 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305488 0.000000 38 H 4.707956 2.456672 0.000000 39 H 6.301621 4.959089 4.305484 0.000000 40 H 4.763436 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801684 10.082831 7.316299 5.416295 42 H 11.087527 12.242278 13.914796 11.558867 9.475877 43 H 9.723418 11.167076 13.133716 11.532111 9.223482 44 H 6.023871 7.103620 9.055032 8.290396 6.096606 45 H 4.826058 5.525805 7.338597 6.660696 4.587186 46 H 5.803149 6.868310 8.444939 6.372293 4.036944 47 H 5.371116 6.958260 8.858608 7.544049 5.157562 48 H 6.700439 8.105749 9.917382 8.081575 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986098 4.529434 0.000000 45 H 4.562593 7.194342 6.082809 1.772397 0.000000 46 H 3.490530 6.393237 6.056359 4.762129 4.403985 47 H 4.891519 6.870278 5.982083 4.903897 4.822651 48 H 3.550611 5.129086 4.542028 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598676407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000123 0.000000564 0.000000281 2 9 0.000000381 0.000001039 0.000000619 3 9 -0.000000273 0.000000466 -0.000000074 4 8 -0.000000102 -0.000000040 -0.000000016 5 7 0.000000780 -0.000000332 0.000000575 6 7 0.000000316 -0.000000255 0.000000078 7 7 0.000001314 -0.000000297 0.000000462 8 7 -0.000000064 0.000000010 -0.000000209 9 7 -0.000000463 -0.000002039 -0.000001126 10 6 0.000000844 -0.000000826 0.000000413 11 6 0.000000425 -0.000000308 0.000000682 12 6 0.000000597 0.000000345 0.000000353 13 6 -0.000000019 0.000000391 0.000000140 14 6 -0.000000153 0.000000555 0.000000108 15 6 -0.000000581 0.000000849 -0.000000083 16 6 -0.000000323 0.000000392 0.000000125 17 6 -0.000000154 0.000000156 0.000000039 18 6 -0.000000159 -0.000000055 -0.000000227 19 6 -0.000000378 -0.000001689 -0.000000942 20 6 -0.000000186 -0.000000546 -0.000000443 21 6 -0.000000120 -0.000000736 -0.000000240 22 6 -0.000000239 -0.000001110 -0.000000524 23 6 -0.000000242 -0.000001374 -0.000000743 24 6 -0.000000412 -0.000001109 -0.000000730 25 6 -0.000000393 -0.000000696 -0.000000630 26 6 0.000000027 0.000000538 0.000000169 27 6 -0.000000215 0.000000419 0.000000146 28 6 -0.000000189 0.000000655 0.000000098 29 6 0.000000003 0.000000968 0.000000335 30 6 0.000000085 0.000001124 0.000000633 31 6 0.000000142 0.000000890 0.000000492 32 1 0.000000930 -0.000001009 0.000000263 33 1 0.000000820 0.000000305 0.000000621 34 1 -0.000000104 -0.000000128 -0.000000189 35 1 0.000000011 0.000000874 0.000000327 36 1 -0.000000072 0.000000133 0.000000016 37 1 0.000000035 -0.000000620 -0.000000189 38 1 -0.000000098 -0.000001278 -0.000000536 39 1 -0.000000567 -0.000001256 -0.000000942 40 1 -0.000000442 -0.000000573 -0.000000560 41 1 -0.000000267 0.000000149 -0.000000123 42 1 -0.000000049 0.000001147 0.000000387 43 1 0.000000248 0.000001405 0.000000704 44 1 0.000000595 0.000000417 0.000000654 45 1 0.000000472 0.000000015 0.000000255 46 1 -0.000000662 0.000000533 -0.000000283 47 1 -0.000000658 0.000000975 -0.000000122 48 1 -0.000000565 0.000000962 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 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 0.000000368 RMS 0.000000068 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= 8.50D-11 DEPred=-3.19D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.88107015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045114D-03 Quartic linear search produced a step of -0.88780. 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 3.27797 -0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 -0.00000 0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R6 1.84684 -0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 -0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 -0.00000 0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 0.00000 -0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85601 0.00000 -0.00000 0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11185 -0.00000 -0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 -0.00000 0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 -0.00000 0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 -0.00000 -0.00000 0.00000 0.00000 1.94610 A28 1.92706 0.00000 0.00000 -0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 -0.00000 0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A36 1.89654 -0.00000 -0.00000 0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 -0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 -0.00000 0.00000 -0.00000 1.98255 A40 2.14397 0.00000 -0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 -0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A50 2.07519 -0.00000 -0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 -0.00000 0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 -0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 0.00000 2.08291 A65 2.09168 -0.00000 -0.00000 0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 -0.00000 0.00000 2.10019 A67 2.14029 -0.00000 -0.00000 0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 A69 2.09455 0.00000 -0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 -0.00000 0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 0.00000 2.10178 A72 2.06980 0.00000 -0.00000 0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 -0.00000 0.00000 2.07638 A74 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 0.00000 2.10103 A77 2.11984 0.00000 -0.00000 0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 -0.00000 0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 0.00000 2.08113 A81 2.08272 -0.00000 -0.00000 0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 0.00000 2.05318 A83 2.14728 0.00000 -0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 -0.00000 0.00000 3.14195 D1 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 -0.00001 0.00001 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 0.00000 -0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 -0.00000 -0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 -0.00000 0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 -0.00000 0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 -0.00000 0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 -0.00000 0.00000 -3.10850 D13 0.04391 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56080 -0.00000 -0.00002 -0.00000 -0.00002 -1.56082 D15 2.57682 -0.00000 -0.00002 -0.00000 -0.00002 2.57679 D16 0.53669 -0.00000 -0.00002 -0.00000 -0.00002 0.53666 D17 1.54078 -0.00000 -0.00002 -0.00000 -0.00003 1.54076 D18 -0.60479 -0.00000 -0.00002 -0.00000 -0.00003 -0.60481 D19 -2.64491 -0.00000 -0.00002 -0.00000 -0.00003 -2.64494 D20 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 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 0.00256 -0.00000 -0.00000 0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 D26 -0.00817 0.00000 0.00000 -0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00001 -0.00000 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3.13780 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00485 D101 -3.12675 -0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01173 0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 -0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000221 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.371596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976621 6.695393 2 9 0 -1.994767 10.815127 2.800205 3 9 0 2.386997 9.360152 -0.036057 4 8 0 1.081037 8.426397 4.479609 5 7 0 1.111819 11.204077 5.090520 6 7 0 2.122446 10.931598 5.940788 7 7 0 2.691255 12.623071 4.552820 8 7 0 -0.489715 7.380867 6.490453 9 7 0 3.765522 4.212385 11.970401 10 6 0 3.042670 11.807301 5.578979 11 6 0 1.467962 12.209513 4.271978 12 6 0 -0.110356 10.433929 5.116186 13 6 0 -0.055258 9.193683 4.184242 14 6 0 -1.352896 8.342839 4.379035 15 6 0 -1.366126 7.118932 3.456153 16 6 0 -1.476021 7.894195 5.808475 17 6 0 -2.183959 7.277368 8.050519 18 6 0 -0.864688 7.031802 7.769188 19 6 0 2.980424 4.692455 11.260114 20 6 0 0.122881 6.437200 8.679385 21 6 0 -0.115388 6.360291 10.059255 22 6 0 0.815460 5.786650 10.908692 23 6 0 2.015180 5.282154 10.387288 24 6 0 2.268705 5.360202 9.011601 25 6 0 1.328073 5.933207 8.170884 26 6 0 0.068977 9.646646 2.734862 27 6 0 1.185377 9.289436 1.978297 28 6 0 1.299920 9.719921 0.665793 29 6 0 0.336113 10.505729 0.054413 30 6 0 -0.782376 10.869069 0.796875 31 6 0 -0.895020 10.438600 2.108453 32 1 0 4.000050 11.862254 6.079890 33 1 0 0.813333 12.606004 3.508322 34 1 0 0.898010 7.979857 5.329452 35 1 0 -2.211514 8.977296 4.142466 36 1 0 -2.733953 7.070022 8.957315 37 1 0 -1.029284 6.766956 10.479608 38 1 0 0.623734 5.734121 11.974937 39 1 0 3.197100 4.969585 8.608862 40 1 0 1.518936 5.987333 7.104956 41 1 0 1.958304 8.675428 2.423413 42 1 0 0.459682 10.823444 -0.974743 43 1 0 -1.569168 11.481948 0.371102 44 1 0 -0.941533 11.084423 4.839186 45 1 0 -0.251357 10.109629 6.148699 46 1 0 -0.485228 6.498883 3.638141 47 1 0 -2.260579 6.517136 3.635747 48 1 0 -1.365659 7.427274 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916295 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441353 3.879137 5.595349 2.844234 0.000000 6 N 5.931118 5.179601 6.185637 3.081494 1.348542 7 N 7.626761 5.319692 5.638884 4.495580 2.190270 8 N 2.553703 5.260917 7.401916 2.757515 4.375117 9 N 9.342813 12.683439 13.136014 9.004239 10.161626 10 C 7.211545 5.837959 6.160120 4.060435 2.081023 11 C 6.590666 4.012594 5.246203 3.808515 1.344526 12 C 4.083907 3.009997 5.825408 2.419676 1.444818 13 C 4.031217 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437443 3.842878 15 C 3.712554 3.806220 5.595044 2.957284 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262357 17 C 1.713050 6.333824 9.519681 4.973114 5.919695 18 C 2.540641 6.346764 8.770206 4.068424 5.337576 19 C 8.183175 11.567614 12.236954 7.970273 9.162794 20 C 3.979681 7.629904 9.467249 4.744796 6.048228 21 C 4.695256 8.721893 10.824805 6.068993 7.046745 22 C 6.069253 9.946382 11.620120 6.954992 7.955342 23 C 6.759237 10.210645 11.198858 6.757186 7.996310 24 C 6.292593 9.301335 9.893114 5.599202 7.131909 25 C 4.977816 7.982393 8.956515 4.461226 6.108803 26 C 5.260862 2.372478 3.623988 2.357418 3.010355 27 C 6.418397 3.621682 2.346596 2.648072 3.654750 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835365 3.614983 2.350884 4.945795 5.143130 30 C 6.922453 2.342249 3.607704 4.795986 4.704848 31 C 5.602146 1.352677 4.066154 3.684582 3.675063 32 H 7.998857 6.913077 6.802005 4.784000 3.123128 33 H 6.772038 3.405010 5.057133 4.299323 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240123 35 H 2.843545 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244461 10.599508 6.036866 6.843426 37 H 4.419114 8.734590 11.356709 6.573218 7.301687 38 H 6.765921 10.809665 12.669695 7.977306 8.806465 39 H 7.118197 9.739935 9.729747 5.786018 7.456273 40 H 4.921997 7.361017 7.945030 3.610157 5.606969 41 H 6.555301 4.510771 2.588748 2.249345 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112085 43 H 7.364162 2.554668 4.507664 5.765397 5.434870 44 H 4.146838 2.310685 6.149814 3.359343 2.072134 45 H 3.494230 3.840523 6.765637 2.719266 2.043480 46 H 4.204427 4.648743 5.471405 2.622321 5.176757 47 H 3.462226 4.386515 6.569996 3.940023 5.954566 48 H 4.608837 3.468039 4.877595 3.358112 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430683 0.000000 9 N 9.176260 11.265620 7.627329 0.000000 10 C 1.320823 1.357194 5.736013 9.952665 0.000000 11 C 2.201441 1.321495 5.663033 11.335721 2.085602 12 C 2.431676 3.599826 3.369526 10.035453 3.470145 13 C 3.293660 4.409069 2.965411 10.001797 4.286426 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925356 3.169177 10.357328 6.776775 16 C 4.710869 6.426906 1.304377 8.888129 5.981942 17 C 6.029053 8.036053 2.305424 7.756024 7.344825 18 C 5.241605 7.365598 1.377540 6.858436 6.547507 19 C 8.243680 10.390673 6.482214 1.162477 9.104955 20 C 5.630079 7.867026 2.461139 5.389751 6.853880 21 C 6.547253 8.798891 3.730689 4.829849 7.727620 22 C 7.270404 9.521154 4.875023 3.508333 8.343533 23 C 7.190207 9.401444 5.085707 2.591207 8.170258 24 C 6.363312 8.532792 4.248312 3.508909 7.344862 25 C 5.530666 7.726767 2.867738 4.831016 6.645509 26 C 4.018184 4.363533 4.421578 11.335380 4.647611 27 C 4.390459 4.473138 5.177656 11.501120 4.770125 28 C 5.474512 5.047086 6.526916 12.814301 5.615491 29 C 6.166179 5.501409 7.202039 13.905316 6.288113 30 C 5.907770 5.408305 6.683564 13.778334 6.195142 31 C 4.902545 4.858829 5.358725 12.559635 5.424325 32 H 2.100207 2.150286 6.356837 9.657827 1.081900 33 H 3.230217 2.148920 6.155736 12.279048 3.145710 34 H 3.253575 5.037690 1.905910 8.155899 4.394446 35 H 5.082958 6.123496 3.320575 10.941019 6.138318 36 H 6.898972 8.925739 3.349423 7.712843 8.199045 37 H 6.919431 9.124873 4.072024 5.633690 8.124165 38 H 8.103756 10.335380 5.833618 3.490921 9.145657 39 H 6.619599 8.676589 4.888205 3.492335 7.480534 40 H 5.115199 7.205605 2.520760 5.645365 6.206641 41 H 4.182005 4.544829 4.920315 10.692510 4.576251 42 H 7.113442 6.226760 8.275375 14.906758 7.112741 43 H 6.704648 6.077839 7.445169 14.691807 6.963971 44 H 3.259578 3.955577 4.080091 10.965195 4.116275 45 H 2.520675 4.186071 2.760389 9.208964 3.749305 46 H 5.634812 6.959337 2.985565 9.629304 6.662749 47 H 6.634124 7.914804 3.468622 10.540030 7.738634 48 H 6.076931 6.932238 4.175811 11.318465 6.976698 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532917 0.000000 16 C 5.445165 2.965561 2.519001 1.503242 2.479219 17 C 7.206937 4.782679 4.811624 3.912248 4.669278 18 C 6.669364 4.379715 4.263888 3.667465 4.342961 19 C 10.374380 8.959091 8.918766 8.913598 9.256463 20 C 7.386074 5.359537 5.276006 4.929745 5.473944 21 C 8.379318 6.405348 6.522844 6.142216 6.763197 22 C 9.258775 7.483814 7.588429 7.339775 7.878746 23 C 9.256607 7.670933 7.620009 7.537296 7.927649 24 C 8.367693 6.824727 6.587850 6.593390 6.867906 25 C 7.390064 5.626434 5.332693 5.231829 5.558178 26 C 3.299723 2.514494 1.523586 2.534747 2.994848 27 C 3.723932 3.582616 2.532694 3.619727 3.661326 28 C 4.385302 4.722784 3.806957 4.766755 4.653928 29 C 4.687410 5.081932 4.350877 5.121836 5.093117 30 C 4.351683 4.392881 3.848360 4.420317 4.634225 31 C 3.660691 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211552 6.628214 7.627512 33 H 1.081162 2.855930 3.585422 4.860583 5.904296 34 H 4.396940 2.661720 1.921873 2.470147 3.062148 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125444 5.740505 5.870909 4.948538 5.668874 37 H 8.625099 6.561815 6.816844 6.309130 7.040332 38 H 10.098465 8.346829 8.551287 8.271046 8.857027 39 H 8.614815 7.279911 6.928065 7.069140 7.210627 40 H 6.836950 5.136342 4.614036 4.607219 4.787260 41 H 4.018380 3.823965 2.724617 3.859938 3.813275 42 H 5.519592 6.129933 5.434741 6.172664 6.057212 43 H 4.997033 5.073686 4.697672 5.095518 5.347398 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299645 1.091392 2.176351 2.732516 4.175738 46 H 6.068607 4.220158 2.782993 2.168397 1.092502 47 H 6.834468 4.707061 3.511153 2.170152 1.092914 48 H 5.862963 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423363 23 C 6.322719 5.203281 4.267241 1.428730 2.798545 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716594 1.401809 26 C 3.860725 6.240626 5.749225 10.281073 6.755799 27 C 4.868264 7.229988 6.544777 10.512211 7.359942 28 C 6.122605 8.522773 7.897451 11.846483 8.739528 29 C 6.573672 8.983918 8.545633 12.897840 9.538792 30 C 5.869169 8.214627 7.958928 12.719615 9.088175 31 C 4.527882 6.852949 6.606899 11.479990 7.760444 32 H 6.768051 7.946479 7.060642 8.903953 7.156887 33 H 5.721274 7.616408 7.214046 11.287640 8.079032 34 H 2.423390 4.170879 3.155665 7.093393 3.768643 35 H 2.118877 4.261853 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673954 3.406733 39 H 6.183330 5.881616 4.632053 2.674488 3.407300 40 H 3.779782 4.033573 2.685849 4.591078 2.151785 41 H 4.885034 7.125815 6.264830 9.746594 6.893158 42 H 7.638029 10.050813 9.622205 13.915276 10.609183 43 H 6.515034 8.776668 8.662088 13.614940 9.866108 44 H 3.376796 5.133220 5.001455 9.872554 6.121829 45 H 2.554154 3.920914 3.532022 8.118913 4.475619 46 H 2.763858 4.791743 4.182528 8.565536 5.078163 47 H 2.689344 4.480406 4.393032 9.430194 5.579028 48 H 3.434342 5.703704 5.399235 10.233814 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021980 7.912640 6.702633 27 C 8.693317 9.599912 9.351899 8.128952 7.045054 28 C 10.076077 10.982819 10.710408 9.465633 8.406330 29 C 10.839067 11.845457 11.699286 10.509166 9.368514 30 C 10.323063 11.429475 11.446220 10.350770 9.121005 31 C 8.969709 10.100030 10.178277 9.135247 7.873613 32 H 7.940011 8.388797 8.111172 7.339562 6.831202 33 H 9.098690 10.063253 10.119455 9.214436 8.156632 34 H 5.101079 5.995406 5.840152 4.722248 3.528097 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928288 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656838 7.381822 6.399249 42 H 11.916356 12.911697 12.736609 11.525912 10.407258 43 H 11.054644 12.213258 12.312959 11.263359 10.000957 44 H 7.088656 8.245746 8.555110 7.776977 6.541127 45 H 5.419268 6.517958 6.812293 6.091304 4.901666 46 H 6.433249 7.420241 7.299551 6.144494 4.914652 47 H 6.774060 7.930407 8.086445 7.124094 5.812647 48 H 7.825996 8.928264 8.927691 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617070 5.600433 6.418157 7.181293 7.195017 33 H 3.148032 3.671378 4.079978 4.070428 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996891 5.053582 4.100514 36 H 7.294816 8.306241 9.593927 10.024523 9.210548 37 H 8.335460 9.140018 10.509813 11.159186 10.518726 38 H 10.049607 10.624901 12.010019 12.843281 12.381191 39 H 8.134122 8.165326 9.447610 10.583607 10.567274 40 H 5.881384 6.107191 7.446005 8.457253 8.301762 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929826 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321366 3.651465 4.732515 5.438063 5.221074 47 H 4.004030 4.723071 5.635212 5.956311 5.402184 48 H 2.662847 3.187463 3.923795 4.232186 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025815 4.972415 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850854 8.751678 8.539429 5.213477 5.205133 37 H 9.141949 8.403201 9.278391 5.631137 6.814883 38 H 11.035681 9.149049 10.906066 7.020045 8.938927 39 H 9.429258 7.385751 9.487504 5.010198 8.078585 40 H 7.113790 6.459209 7.565742 2.740094 5.624276 41 H 3.368893 5.262547 4.235258 3.170663 4.520359 42 H 3.389605 7.961230 4.837403 6.929718 6.060477 43 H 2.135752 7.984427 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676931 3.641786 2.557001 45 H 4.104402 4.599010 3.786429 2.555022 3.024791 46 H 4.246087 7.405782 6.245001 2.639538 3.062179 47 H 4.424394 8.587177 6.821986 3.871030 2.512282 48 H 3.062548 7.870454 5.725240 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707943 2.456669 0.000000 39 H 6.301638 4.959088 4.305483 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801717 10.082855 7.316260 5.416248 42 H 11.087527 12.242315 13.914824 11.558832 9.475839 43 H 9.723419 11.167118 13.133747 11.532080 9.223446 44 H 6.023883 7.103702 9.055094 8.290354 6.096551 45 H 4.826056 5.525885 7.338658 6.660654 4.587122 46 H 5.803152 6.868299 8.444928 6.372312 4.036974 47 H 5.371113 6.958227 8.858581 7.544073 5.157599 48 H 6.700437 8.105743 9.917376 8.081586 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986091 4.529429 0.000000 45 H 4.562597 7.194341 6.082805 1.772397 0.000000 46 H 3.490525 6.393230 6.056353 4.762132 4.403985 47 H 4.891519 6.870279 5.982083 4.903903 4.822645 48 H 3.550615 5.129085 4.542024 4.412052 4.736131 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602287128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= -0.000007 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000045 -0.000006 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1635 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000023 0.000000617 0.000000237 2 9 0.000000348 0.000001061 0.000000624 3 9 -0.000000295 0.000000474 -0.000000066 4 8 -0.000000181 0.000000002 -0.000000070 5 7 0.000000721 -0.000000212 0.000000465 6 7 0.000000526 -0.000000495 0.000000080 7 7 0.000001069 -0.000000304 0.000000447 8 7 -0.000000097 0.000000079 -0.000000085 9 7 -0.000000452 -0.000002040 -0.000001118 10 6 0.000000822 -0.000000792 0.000000422 11 6 0.000000596 -0.000000164 0.000000671 12 6 0.000000520 0.000000289 0.000000420 13 6 0.000000107 0.000000370 0.000000175 14 6 -0.000000196 0.000000567 0.000000106 15 6 -0.000000531 0.000000827 -0.000000094 16 6 -0.000000234 0.000000450 0.000000078 17 6 -0.000000112 0.000000082 -0.000000030 18 6 -0.000000140 -0.000000088 -0.000000187 19 6 -0.000000327 -0.000001747 -0.000000901 20 6 -0.000000225 -0.000000552 -0.000000388 21 6 -0.000000070 -0.000000618 -0.000000301 22 6 -0.000000182 -0.000001130 -0.000000515 23 6 -0.000000369 -0.000001296 -0.000000760 24 6 -0.000000426 -0.000001109 -0.000000800 25 6 -0.000000412 -0.000000854 -0.000000616 26 6 0.000000042 0.000000553 0.000000189 27 6 -0.000000201 0.000000441 0.000000109 28 6 -0.000000163 0.000000630 0.000000136 29 6 -0.000000022 0.000000982 0.000000338 30 6 0.000000096 0.000001138 0.000000586 31 6 0.000000177 0.000000876 0.000000485 32 1 0.000000929 -0.000001017 0.000000263 33 1 0.000000837 0.000000251 0.000000679 34 1 -0.000000132 -0.000000146 -0.000000152 35 1 -0.000000015 0.000000835 0.000000312 36 1 -0.000000042 0.000000089 0.000000025 37 1 0.000000050 -0.000000574 -0.000000196 38 1 -0.000000074 -0.000001263 -0.000000537 39 1 -0.000000576 -0.000001279 -0.000000920 40 1 -0.000000470 -0.000000571 -0.000000564 41 1 -0.000000267 0.000000148 -0.000000131 42 1 -0.000000045 0.000001144 0.000000389 43 1 0.000000244 0.000001407 0.000000713 44 1 0.000000572 0.000000371 0.000000606 45 1 0.000000478 0.000000101 0.000000312 46 1 -0.000000671 0.000000527 -0.000000280 47 1 -0.000000674 0.000000974 -0.000000127 48 1 -0.000000560 0.000000969 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 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 0.000000167 RMS 0.000000035 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= -7.59D-11 DEPred=-3.37D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.82119798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 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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 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.585653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976597 6.695383 2 9 0 -1.994762 10.815133 2.800212 3 9 0 2.386996 9.360153 -0.036056 4 8 0 1.081037 8.426393 4.479609 5 7 0 1.111821 11.204075 5.090521 6 7 0 2.122457 10.931590 5.940775 7 7 0 2.691249 12.623078 4.552819 8 7 0 -0.489715 7.380869 6.490453 9 7 0 3.765523 4.212400 11.970409 10 6 0 3.042676 11.807298 5.578966 11 6 0 1.467953 12.209520 4.271985 12 6 0 -0.110353 10.433926 5.116191 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352896 8.342839 4.379034 15 6 0 -1.366125 7.118934 3.456149 16 6 0 -1.476022 7.894191 5.808472 17 6 0 -2.183966 7.277344 8.050510 18 6 0 -0.864691 7.031794 7.769184 19 6 0 2.980425 4.692466 11.260120 20 6 0 0.122879 6.437197 8.679384 21 6 0 -0.115382 6.360312 10.059256 22 6 0 0.815467 5.786675 10.908696 23 6 0 2.015179 5.282161 10.387291 24 6 0 2.268696 5.360186 9.011601 25 6 0 1.328064 5.933187 8.170882 26 6 0 0.068978 9.646648 2.734865 27 6 0 1.185377 9.289437 1.978298 28 6 0 1.299920 9.719924 0.665795 29 6 0 0.336115 10.505735 0.054417 30 6 0 -0.782373 10.869076 0.796881 31 6 0 -0.895017 10.438605 2.108458 32 1 0 4.000061 11.862248 6.079868 33 1 0 0.813317 12.606018 3.508340 34 1 0 0.898010 7.979854 5.329452 35 1 0 -2.211513 8.977297 4.142466 36 1 0 -2.733962 7.069984 8.957301 37 1 0 -1.029270 6.766993 10.479608 38 1 0 0.623748 5.734164 11.974943 39 1 0 3.197086 4.969556 8.608862 40 1 0 1.518920 5.987296 7.104951 41 1 0 1.958304 8.675427 2.423413 42 1 0 0.459684 10.823451 -0.974738 43 1 0 -1.569164 11.481958 0.371110 44 1 0 -0.941531 11.084419 4.839196 45 1 0 -0.251349 10.109624 6.148704 46 1 0 -0.485228 6.498883 3.638138 47 1 0 -2.260579 6.517137 3.635740 48 1 0 -1.365656 7.427278 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441370 3.879131 5.595348 2.844237 0.000000 6 N 5.931142 5.179594 6.185621 3.081489 1.348542 7 N 7.626779 5.319680 5.638885 4.495588 2.190270 8 N 2.553703 5.260914 7.401915 2.757513 4.375115 9 N 9.342812 12.683433 13.136015 9.004237 10.161619 10 C 7.211567 5.837949 6.160106 4.060435 2.081023 11 C 6.590679 4.012584 5.246213 3.808525 1.344526 12 C 4.083921 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806222 5.595040 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262361 17 C 1.713050 6.333828 9.519681 4.973117 5.919710 18 C 2.540641 6.346763 8.770206 4.068424 5.337581 19 C 8.183174 11.567609 12.236954 7.970270 9.162788 20 C 3.979680 7.629901 9.467249 4.744795 6.048229 21 C 4.695256 8.721882 10.824799 6.068984 7.046729 22 C 6.069253 9.946371 11.620114 6.954984 7.955326 23 C 6.759236 10.210641 11.198859 6.757183 7.996305 24 C 6.292591 9.301338 9.893121 5.599207 7.131919 25 C 4.977814 7.982397 8.956521 4.461233 6.108817 26 C 5.260866 2.372478 3.623988 2.357418 3.010352 27 C 6.418399 3.621681 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143126 30 C 6.922456 2.342249 3.607705 4.795986 4.704843 31 C 5.602150 1.352677 4.066154 3.684582 3.675058 32 H 7.998882 6.913067 6.801984 4.783997 3.123128 33 H 6.772046 3.404999 5.057158 4.299337 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240125 35 H 2.843548 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244467 10.599508 6.036870 6.843446 37 H 4.419115 8.734572 11.356697 6.573203 7.301660 38 H 6.765922 10.809650 12.669686 7.977295 8.806441 39 H 7.118196 9.739942 9.729759 5.786028 7.456292 40 H 4.921994 7.361030 7.945043 3.610174 5.607000 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364165 2.554668 4.507664 5.765397 5.434864 44 H 4.146848 2.310685 6.149818 3.359343 2.072134 45 H 3.494252 3.840525 6.765636 2.719265 2.043480 46 H 4.204418 4.648745 5.471402 2.622318 5.176757 47 H 3.462215 4.386517 6.569991 3.940021 5.954566 48 H 4.608831 3.468042 4.877589 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430685 0.000000 9 N 9.176255 11.265620 7.627329 0.000000 10 C 1.320823 1.357194 5.736015 9.952664 0.000000 11 C 2.201441 1.321495 5.663033 11.335717 2.085602 12 C 2.431676 3.599826 3.369520 10.035442 3.470145 13 C 3.293655 4.409070 2.965407 10.001793 4.286423 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734101 6.925357 3.169181 10.357334 6.776772 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029077 8.036071 2.305424 7.756023 7.344848 18 C 5.241616 7.365607 1.377539 6.858436 6.547519 19 C 8.243676 10.390674 6.482214 1.162477 9.104955 20 C 5.630085 7.867032 2.461139 5.389751 6.853889 21 C 6.547242 8.798878 3.730686 4.829850 7.727612 22 C 7.270393 9.521142 4.875021 3.508333 8.343523 23 C 7.190206 9.401447 5.085707 2.591207 8.170260 24 C 6.363324 8.532813 4.248315 3.508909 7.344881 25 C 5.530684 7.726791 2.867742 4.831016 6.645533 26 C 4.018173 4.363531 4.421576 11.335377 4.647602 27 C 4.390445 4.473139 5.177655 11.501119 4.770114 28 C 5.474497 5.047084 6.526914 12.814301 5.615477 29 C 6.166164 5.501401 7.202037 13.905314 6.288098 30 C 5.907757 5.408294 6.683562 13.778331 6.195127 31 C 4.902535 4.858820 5.358722 12.559631 5.424314 32 H 2.100207 2.150286 6.356841 9.657828 1.081900 33 H 3.230216 2.148920 6.155735 12.279045 3.145710 34 H 3.253572 5.037698 1.905908 8.155896 4.394449 35 H 5.082959 6.123494 3.320574 10.941018 6.138318 36 H 6.899003 8.925762 3.349423 7.712840 8.199076 37 H 6.919412 9.124847 4.072017 5.633691 8.124144 38 H 8.103736 10.335357 5.833615 3.490922 9.145637 39 H 6.619619 8.676622 4.888209 3.492334 7.480563 40 H 5.115232 7.205646 2.520767 5.645366 6.206681 41 H 4.181992 4.544836 4.920313 10.692510 4.576243 42 H 7.113427 6.226751 8.275374 14.906757 7.112724 43 H 6.704636 6.077826 7.445166 14.691803 6.963956 44 H 3.259580 3.955576 4.080082 10.965181 4.116276 45 H 2.520678 4.186070 2.760383 9.208949 3.749307 46 H 5.634807 6.959340 2.985569 9.629311 6.662746 47 H 6.634122 7.914805 3.468627 10.540038 7.738633 48 H 6.076923 6.932236 4.175813 11.318470 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206950 4.782688 4.811628 3.912248 4.669273 18 C 6.669369 4.379715 4.263888 3.667465 4.342961 19 C 10.374377 8.959081 8.918762 8.913598 9.256468 20 C 7.386075 5.359532 5.276004 4.929745 5.473946 21 C 8.379301 6.405330 6.522834 6.142212 6.763201 22 C 9.258759 7.483796 7.588419 7.339772 7.878751 23 C 9.256605 7.670923 7.620005 7.537296 7.927653 24 C 8.367708 6.824729 6.587854 6.593392 6.867909 25 C 7.390083 5.626440 5.332699 5.231833 5.558179 26 C 3.299725 2.514494 1.523586 2.534746 2.994847 27 C 3.723941 3.582616 2.532694 3.619726 3.661323 28 C 4.385309 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121835 5.093115 30 C 4.351679 4.392881 3.848360 4.420316 4.634224 31 C 3.660686 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211548 6.628214 7.627508 33 H 1.081162 2.855929 3.585430 4.860585 5.904302 34 H 4.396948 2.661719 1.921873 2.470148 3.062148 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125461 5.740519 5.870914 4.948538 5.668867 37 H 8.625069 6.561787 6.816827 6.309123 7.040335 38 H 10.098439 8.346804 8.551274 8.271041 8.857033 39 H 8.614841 7.279921 6.928074 7.069145 7.210629 40 H 6.836986 5.136362 4.614051 4.607226 4.787259 41 H 4.018393 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057209 43 H 4.997025 5.073686 4.697672 5.095518 5.347398 44 H 2.719044 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068612 4.220158 2.782992 2.168397 1.092503 47 H 6.834470 4.707062 3.511152 2.170152 1.092914 48 H 5.862963 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749224 10.281071 6.755797 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897838 9.538790 30 C 5.869168 8.214629 7.958927 12.719612 9.088173 31 C 4.527882 6.852951 6.606899 11.479986 7.760441 32 H 6.768059 7.946506 7.060658 8.903956 7.156899 33 H 5.721276 7.616415 7.214047 11.287637 8.079031 34 H 2.423392 4.170881 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515033 8.776671 8.662087 13.614936 9.866106 44 H 3.376793 5.133225 5.001450 9.872541 6.121820 45 H 2.554159 3.920929 3.532022 8.118899 4.475612 46 H 2.763857 4.791737 4.182527 8.565541 5.078165 47 H 2.689344 4.480399 4.393033 9.430202 5.579032 48 H 3.434342 5.703700 5.399234 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070180 9.021977 7.912644 6.702639 27 C 8.693309 9.599905 9.351898 8.128957 7.045060 28 C 10.076070 10.982812 10.710407 9.465639 8.406337 29 C 10.839058 11.845450 11.699285 10.509172 9.368520 30 C 10.323053 11.429466 11.446217 10.350774 9.121011 31 C 8.969699 10.100020 10.178273 9.135251 7.873619 32 H 7.940006 8.388791 8.111177 7.339584 6.831228 33 H 9.098671 10.063235 10.119452 9.214450 8.156650 34 H 5.101071 5.995399 5.840150 4.722252 3.528104 35 H 6.800793 8.069978 8.397428 7.540838 6.166307 36 H 2.928294 4.248915 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036093 8.656838 7.381828 6.399256 42 H 11.916348 12.911689 12.736608 11.525917 10.407264 43 H 11.054633 12.213249 12.312956 11.263363 10.000962 44 H 7.088634 8.245724 8.555097 7.776977 6.541130 45 H 5.419247 6.517937 6.812281 6.091303 4.901670 46 H 6.433253 7.420247 7.299556 6.144497 4.914653 47 H 6.774070 7.930418 8.086452 7.124097 5.812647 48 H 7.825999 8.928268 8.927694 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418138 7.181273 7.195000 33 H 3.148043 3.671398 4.079999 4.070442 3.593773 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762247 4.039791 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593929 10.024525 9.210551 37 H 8.335444 9.140004 10.509798 11.159170 10.518710 38 H 10.049594 10.624890 12.010009 12.843269 12.381178 39 H 8.134132 8.165337 9.447621 10.583618 10.567284 40 H 5.881398 6.107206 7.446019 8.457266 8.301776 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051174 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321366 3.651463 4.732513 5.438062 5.221074 47 H 4.004029 4.723068 5.635208 5.956308 5.402183 48 H 2.662845 3.187458 3.923791 4.232183 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025816 4.972426 0.000000 35 H 2.829447 7.117592 4.766479 3.474617 0.000000 36 H 7.850859 8.751713 8.539440 5.213480 5.205136 37 H 9.141932 8.403185 9.278357 5.631123 6.814875 38 H 11.035667 9.149033 10.906038 7.020035 8.938921 39 H 9.429267 7.385783 9.487530 5.010207 8.078590 40 H 7.113803 6.459250 7.565776 2.740112 5.624283 41 H 3.368892 5.262534 4.235282 3.170663 4.520358 42 H 3.389605 7.961208 4.837416 6.929718 6.060475 43 H 2.135752 7.984410 4.096577 6.552621 4.572643 44 H 2.806452 5.153991 2.676926 3.641783 2.557000 45 H 4.104404 4.599013 3.786425 2.555019 3.024797 46 H 4.246087 7.405778 6.245011 2.639539 3.062179 47 H 4.424393 8.587175 6.821989 3.871031 2.512282 48 H 3.062548 7.870445 5.725246 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801704 10.082846 7.316272 5.416263 42 H 11.087529 12.242300 13.914812 11.558844 9.475852 43 H 9.723423 11.167100 13.133733 11.532089 9.223459 44 H 6.023893 7.103669 9.055065 8.290361 6.096567 45 H 4.826074 5.525855 7.338630 6.660659 4.587139 46 H 5.803143 6.868303 8.444936 6.372314 4.036970 47 H 5.371103 6.958238 8.858594 7.544074 5.157593 48 H 6.700431 8.105744 9.917380 8.081589 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490522 6.393229 6.056354 4.762131 4.403986 47 H 4.891515 6.870275 5.982082 4.903901 4.822650 48 H 3.550610 5.129082 4.542024 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601228580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000026 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3628 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000004 0.000000625 0.000000219 2 9 0.000000297 0.000001065 0.000000649 3 9 -0.000000331 0.000000500 -0.000000035 4 8 -0.000000104 -0.000000025 -0.000000065 5 7 0.000000680 -0.000000114 0.000000368 6 7 0.000000637 -0.000000474 0.000000290 7 7 0.000000933 -0.000000436 0.000000497 8 7 -0.000000265 0.000000029 -0.000000159 9 7 -0.000000511 -0.000002002 -0.000001174 10 6 0.000000826 -0.000000739 0.000000385 11 6 0.000000780 -0.000000048 0.000000550 12 6 0.000000472 0.000000130 0.000000424 13 6 0.000000003 0.000000322 0.000000153 14 6 -0.000000141 0.000000687 0.000000144 15 6 -0.000000531 0.000000759 -0.000000081 16 6 -0.000000062 0.000000274 0.000000050 17 6 -0.000000045 0.000000138 0.000000062 18 6 -0.000000127 -0.000000122 -0.000000169 19 6 -0.000000164 -0.000001855 -0.000000735 20 6 -0.000000202 -0.000000535 -0.000000335 21 6 -0.000000090 -0.000000728 -0.000000416 22 6 -0.000000333 -0.000001039 -0.000000524 23 6 -0.000000379 -0.000001285 -0.000000826 24 6 -0.000000438 -0.000001107 -0.000000909 25 6 -0.000000451 -0.000000692 -0.000000554 26 6 0.000000021 0.000000564 0.000000251 27 6 -0.000000133 0.000000417 0.000000052 28 6 -0.000000155 0.000000623 0.000000112 29 6 -0.000000035 0.000000988 0.000000365 30 6 0.000000141 0.000001116 0.000000516 31 6 0.000000154 0.000000930 0.000000466 32 1 0.000000882 -0.000001011 0.000000255 33 1 0.000000833 0.000000238 0.000000676 34 1 -0.000000143 -0.000000095 -0.000000175 35 1 -0.000000024 0.000000871 0.000000326 36 1 -0.000000023 0.000000151 0.000000037 37 1 0.000000047 -0.000000591 -0.000000182 38 1 -0.000000064 -0.000001290 -0.000000503 39 1 -0.000000541 -0.000001285 -0.000000915 40 1 -0.000000453 -0.000000583 -0.000000564 41 1 -0.000000242 0.000000152 -0.000000127 42 1 -0.000000048 0.000001137 0.000000414 43 1 0.000000249 0.000001394 0.000000722 44 1 0.000000582 0.000000453 0.000000554 45 1 0.000000440 -0.000000013 0.000000353 46 1 -0.000000695 0.000000539 -0.000000293 47 1 -0.000000678 0.000000984 -0.000000113 48 1 -0.000000567 0.000000982 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 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 0.000000252 RMS 0.000000031 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.50D-11 DEPred=-7.59D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.67216582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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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2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 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2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.920677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976619 6.695395 2 9 0 -1.994765 10.815129 2.800205 3 9 0 2.386995 9.360143 -0.036057 4 8 0 1.081037 8.426400 4.479612 5 7 0 1.111822 11.204081 5.090517 6 7 0 2.122449 10.931604 5.940784 7 7 0 2.691258 12.623073 4.552811 8 7 0 -0.489715 7.380874 6.490457 9 7 0 3.765521 4.212378 11.970400 10 6 0 3.042674 11.807305 5.578972 11 6 0 1.467964 12.209515 4.271971 12 6 0 -0.110354 10.433935 5.116185 13 6 0 -0.055257 9.193686 4.184245 14 6 0 -1.352896 8.342844 4.379039 15 6 0 -1.366126 7.118936 3.456157 16 6 0 -1.476021 7.894200 5.808478 17 6 0 -2.183961 7.277363 8.050519 18 6 0 -0.864688 7.031803 7.769190 19 6 0 2.980424 4.692449 11.260114 20 6 0 0.122880 6.437199 8.679387 21 6 0 -0.115395 6.360278 10.059254 22 6 0 0.815454 5.786634 10.908691 23 6 0 2.015179 5.282151 10.387288 24 6 0 2.268710 5.360212 9.011602 25 6 0 1.328077 5.933218 8.170887 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185376 9.289434 1.978298 28 6 0 1.299919 9.719915 0.665793 29 6 0 0.336112 10.505722 0.054412 30 6 0 -0.782377 10.869064 0.796874 31 6 0 -0.895020 10.438599 2.108452 32 1 0 4.000054 11.862259 6.079882 33 1 0 0.813336 12.606004 3.508315 34 1 0 0.898009 7.979862 5.329456 35 1 0 -2.211513 8.977301 4.142469 36 1 0 -2.733956 7.070012 8.957313 37 1 0 -1.029295 6.766933 10.479607 38 1 0 0.623722 5.734095 11.974934 39 1 0 3.197109 4.969605 8.608864 40 1 0 1.518945 5.987354 7.104959 41 1 0 1.958304 8.675427 2.423416 42 1 0 0.459680 10.823434 -0.974746 43 1 0 -1.569168 11.481943 0.371100 44 1 0 -0.941530 11.084429 4.839185 45 1 0 -0.251355 10.109638 6.148700 46 1 0 -0.485229 6.498886 3.638147 47 1 0 -2.260580 6.517141 3.635752 48 1 0 -1.365660 7.427277 2.407816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441362 3.879136 5.595349 2.844234 0.000000 6 N 5.931127 5.179600 6.185637 3.081495 1.348542 7 N 7.626770 5.319691 5.638883 4.495579 2.190270 8 N 2.553703 5.260917 7.401915 2.757514 4.375119 9 N 9.342813 12.683441 13.136012 9.004240 10.161635 10 C 7.211554 5.837958 6.160119 4.060435 2.081023 11 C 6.590675 4.012593 5.246202 3.808515 1.344526 12 C 4.083915 3.009996 5.825408 2.419676 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002816 5.874926 2.437443 3.842879 15 C 3.712550 3.806219 5.595041 2.957284 5.049730 16 C 1.734629 4.225000 7.157546 2.930472 4.262360 17 C 1.713050 6.333829 9.519681 4.973115 5.919706 18 C 2.540641 6.346767 8.770205 4.068424 5.337584 19 C 8.183175 11.567617 12.236952 7.970273 9.162802 20 C 3.979681 7.629906 9.467247 4.744796 6.048236 21 C 4.695256 8.721900 10.824807 6.068996 7.046762 22 C 6.069253 9.946388 11.620121 6.954995 7.955358 23 C 6.759237 10.210648 11.198856 6.757186 7.996318 24 C 6.292593 9.301333 9.893108 5.599197 7.131908 25 C 4.977816 7.982390 8.956508 4.461221 6.108801 26 C 5.260864 2.372478 3.623988 2.357418 3.010354 27 C 6.418398 3.621682 2.346596 2.648073 3.654749 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945796 5.143130 30 C 6.922455 2.342249 3.607704 4.795986 4.704848 31 C 5.602149 1.352677 4.066154 3.684582 3.675063 32 H 7.998866 6.913076 6.802004 4.784000 3.123128 33 H 6.772046 3.405009 5.057132 4.299322 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240124 35 H 2.843547 2.286102 6.225185 3.355301 4.111192 36 H 2.447725 7.244466 10.599507 6.036868 6.843439 37 H 4.419114 8.734600 11.356714 6.573224 7.301710 38 H 6.765921 10.809674 12.669699 7.977312 8.806487 39 H 7.118198 9.739930 9.729737 5.786011 7.456265 40 H 4.921997 7.361011 7.945019 3.610146 5.606957 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112085 43 H 7.364164 2.554668 4.507664 5.765397 5.434870 44 H 4.146847 2.310685 6.149815 3.359343 2.072134 45 H 3.494241 3.840523 6.765637 2.719266 2.043480 46 H 4.204422 4.648742 5.471402 2.622321 5.176757 47 H 3.462220 4.386514 6.569992 3.940023 5.954566 48 H 4.608834 3.468038 4.877591 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430685 0.000000 9 N 9.176271 11.265631 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952677 0.000000 11 C 2.201441 1.321495 5.663035 11.335730 2.085602 12 C 2.431676 3.599826 3.369528 10.035459 3.470145 13 C 3.293660 4.409068 2.965410 10.001799 4.286426 14 C 4.606382 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925355 3.169177 10.357326 6.776774 16 C 4.710872 6.426909 1.304377 8.888130 5.981945 17 C 6.029065 8.036065 2.305424 7.756025 7.344837 18 C 5.241614 7.365607 1.377539 6.858437 6.547516 19 C 8.243691 10.390684 6.482215 1.162477 9.104967 20 C 5.630089 7.867035 2.461139 5.389752 6.853890 21 C 6.547272 8.798910 3.730690 4.829850 7.727641 22 C 7.270423 9.521174 4.875024 3.508333 8.343554 23 C 7.190218 9.401454 5.085707 2.591207 8.170269 24 C 6.363311 8.532791 4.248312 3.508910 7.344861 25 C 5.530664 7.726765 2.867737 4.831017 6.645507 26 C 4.018183 4.363532 4.421578 11.335381 4.647610 27 C 4.390458 4.473136 5.177655 11.501119 4.770124 28 C 5.474512 5.047085 6.526915 12.814300 5.615490 29 C 6.166178 5.501408 7.202038 13.905315 6.288113 30 C 5.907769 5.408304 6.683563 13.778335 6.195141 31 C 4.902544 4.858828 5.358724 12.559637 5.424324 32 H 2.100207 2.150286 6.356840 9.657841 1.081900 33 H 3.230217 2.148920 6.155737 12.279057 3.145710 34 H 3.253577 5.037691 1.905909 8.155899 4.394448 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898987 8.925754 3.349424 7.712844 8.199061 37 H 6.919458 9.124900 4.072025 5.633690 8.124193 38 H 8.103781 10.335407 5.833619 3.490922 9.145685 39 H 6.619591 8.676579 4.888204 3.492335 7.480524 40 H 5.115186 7.205591 2.520758 5.645366 6.206627 41 H 4.182004 4.544828 4.920313 10.692509 4.576249 42 H 7.113442 6.226759 8.275374 14.906758 7.112740 43 H 6.704647 6.077839 7.445168 14.691809 6.963970 44 H 3.259578 3.955577 4.080093 10.965201 4.116275 45 H 2.520675 4.186071 2.760392 9.208971 3.749305 46 H 5.634813 6.959336 2.985564 9.629301 6.662748 47 H 6.634124 7.914803 3.468622 10.540027 7.738634 48 H 6.076930 6.932235 4.175810 11.318463 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965564 2.519002 1.503242 2.479219 17 C 7.206949 4.782688 4.811627 3.912248 4.669274 18 C 6.669372 4.379722 4.263890 3.667465 4.342958 19 C 10.374389 8.959097 8.918767 8.913598 9.256461 20 C 7.386082 5.359543 5.276008 4.929745 5.473941 21 C 8.379335 6.405360 6.522849 6.142217 6.763193 22 C 9.258792 7.483826 7.588433 7.339776 7.878742 23 C 9.256615 7.670938 7.620011 7.537296 7.927646 24 C 8.367691 6.824726 6.587847 6.593388 6.867905 25 C 7.390062 5.626432 5.332690 5.231828 5.558177 26 C 3.299721 2.514494 1.523586 2.534746 2.994847 27 C 3.723931 3.582616 2.532694 3.619726 3.661324 28 C 4.385301 4.722784 3.806957 4.766754 4.653925 29 C 4.687409 5.081932 4.350877 5.121835 5.093114 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108405 2.562016 3.123684 3.613643 32 H 3.130592 4.456936 5.211552 6.628215 7.627512 33 H 1.081162 2.855930 3.585422 4.860582 5.904294 34 H 4.396941 2.661721 1.921873 2.470146 3.062148 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125458 5.740517 5.870912 4.948538 5.668869 37 H 8.625124 6.561833 6.816852 6.309132 7.040327 38 H 10.098488 8.346844 8.551294 8.271047 8.857022 39 H 8.614806 7.279906 6.928060 7.069138 7.210626 40 H 6.836937 5.136333 4.614028 4.607217 4.787261 41 H 4.018379 3.823965 2.724617 3.859938 3.813273 42 H 5.519591 6.129934 5.434742 6.172663 6.057208 43 H 4.997032 5.073687 4.697672 5.095517 5.347395 44 H 2.719047 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220159 2.782993 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762444 2.451172 2.423810 25 C 4.158051 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749225 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512210 7.359941 28 C 6.122605 8.522773 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897840 9.538791 30 C 5.869168 8.214629 7.958929 12.719616 9.088175 31 C 4.527883 6.852952 6.606901 11.479991 7.760445 32 H 6.768054 7.946491 7.060651 8.903966 7.156898 33 H 5.721276 7.616418 7.214052 11.287648 8.079039 34 H 2.423390 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737565 2.728298 4.581540 2.162643 38 H 6.862956 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779781 4.033574 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746592 6.893157 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515034 8.776671 8.662089 13.614942 9.866109 44 H 3.376798 5.133230 5.001461 9.872560 6.121835 45 H 2.554158 3.920927 3.532030 8.118921 4.475627 46 H 2.763857 4.791737 4.182524 8.565532 5.078159 47 H 2.689343 4.480399 4.393029 9.430191 5.579025 48 H 3.434342 5.703700 5.399232 10.233811 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070193 9.021981 7.912636 6.702629 27 C 8.693321 9.599915 9.351899 8.128947 7.045048 28 C 10.076080 10.982822 10.710407 9.465628 8.406325 29 C 10.839070 11.845461 11.699286 10.509162 9.368509 30 C 10.323067 11.429480 11.446221 10.350766 9.121001 31 C 8.969714 10.100035 10.178278 9.135244 7.873610 32 H 7.940033 8.388820 8.111184 7.339561 6.831200 33 H 9.098706 10.063269 10.119463 9.214434 8.156630 34 H 5.101082 5.995409 5.840152 4.722244 3.528093 35 H 6.800799 8.069984 8.397429 7.540835 6.166303 36 H 2.928287 4.248911 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036101 8.656836 7.381816 6.399243 42 H 11.916360 12.911700 12.736609 11.525907 10.407253 43 H 11.054649 12.213263 12.312961 11.263356 10.000953 44 H 7.088669 8.245758 8.555116 7.776977 6.541126 45 H 5.419283 6.517972 6.812300 6.091304 4.901666 46 H 6.433242 7.420235 7.299547 6.144492 4.914650 47 H 6.774054 7.930401 8.086442 7.124094 5.812648 48 H 7.825993 8.928261 8.927688 7.816098 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600432 6.418157 7.181292 7.195016 33 H 3.148030 3.671376 4.079976 4.070427 3.593768 34 H 3.193333 3.609407 4.993903 5.875524 5.631650 35 H 2.762248 4.039793 4.996890 5.053581 4.100513 36 H 7.294818 8.306242 9.593928 10.024524 9.210550 37 H 8.335467 9.140024 10.509819 11.159193 10.518735 38 H 10.049613 10.624906 12.010024 12.843287 12.381198 39 H 8.134115 8.165317 9.447601 10.583599 10.567267 40 H 5.881375 6.107181 7.445995 8.457243 8.301754 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438060 5.221072 47 H 4.004029 4.723069 5.635208 5.956307 5.402181 48 H 2.662845 3.187460 3.923792 4.232182 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431163 5.025817 4.972416 0.000000 35 H 2.829447 7.117592 4.766482 3.474615 0.000000 36 H 7.850858 8.751694 8.539443 5.213478 5.205134 37 H 9.141958 8.403231 9.278414 5.631142 6.814887 38 H 11.035688 9.149080 10.906088 7.020049 8.938929 39 H 9.429251 7.385740 9.487496 5.010192 8.078584 40 H 7.113782 6.459195 7.565730 2.740084 5.624273 41 H 3.368893 5.262546 4.235256 3.170663 4.520359 42 H 3.389605 7.961230 4.837402 6.929718 6.060476 43 H 2.135752 7.984427 4.096579 6.552620 4.572644 44 H 2.806449 5.153990 2.676932 3.641786 2.557001 45 H 4.104402 4.599010 3.786429 2.555023 3.024792 46 H 4.246085 7.405782 6.245000 2.639538 3.062179 47 H 4.424391 8.587177 6.821984 3.871030 2.512282 48 H 3.062545 7.870453 5.725237 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801722 10.082859 7.316251 5.416237 42 H 11.087528 12.242322 13.914830 11.558824 9.475829 43 H 9.723422 11.167126 13.133755 11.532074 9.223438 44 H 6.023896 7.103720 9.055110 8.290349 6.096543 45 H 4.826070 5.525905 7.338675 6.660649 4.587114 46 H 5.803144 6.868292 8.444922 6.372311 4.036975 47 H 5.371105 6.958219 8.858573 7.544076 5.157604 48 H 6.700432 8.105739 9.917372 8.081585 5.697146 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986092 4.529429 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490524 6.393227 6.056351 4.762132 4.403987 47 H 4.891517 6.870274 5.982079 4.903903 4.822648 48 H 3.550613 5.129081 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599536439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000036 -0.000000 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000582 0.000000212 2 9 0.000000317 0.000001068 0.000000630 3 9 -0.000000320 0.000000487 -0.000000051 4 8 -0.000000131 0.000000017 -0.000000127 5 7 0.000000613 -0.000000102 0.000000434 6 7 0.000000662 -0.000000585 0.000000203 7 7 0.000000901 -0.000000373 0.000000508 8 7 -0.000000183 0.000000013 -0.000000109 9 7 -0.000000422 -0.000002044 -0.000001091 10 6 0.000000824 -0.000000710 0.000000371 11 6 0.000000817 -0.000000109 0.000000579 12 6 0.000000446 0.000000190 0.000000394 13 6 0.000000085 0.000000336 0.000000158 14 6 -0.000000155 0.000000623 0.000000128 15 6 -0.000000532 0.000000779 -0.000000094 16 6 -0.000000093 0.000000427 0.000000068 17 6 -0.000000068 0.000000151 -0.000000032 18 6 -0.000000160 -0.000000109 -0.000000154 19 6 -0.000000530 -0.000001649 -0.000001075 20 6 -0.000000215 -0.000000533 -0.000000339 21 6 -0.000000096 -0.000000735 -0.000000342 22 6 -0.000000002 -0.000001161 -0.000000561 23 6 -0.000000352 -0.000001299 -0.000000726 24 6 -0.000000463 -0.000001155 -0.000000666 25 6 -0.000000329 -0.000000782 -0.000000550 26 6 0.000000014 0.000000571 0.000000216 27 6 -0.000000148 0.000000426 0.000000053 28 6 -0.000000153 0.000000624 0.000000153 29 6 -0.000000029 0.000000992 0.000000355 30 6 0.000000133 0.000001135 0.000000535 31 6 0.000000157 0.000000909 0.000000471 32 1 0.000000902 -0.000001027 0.000000244 33 1 0.000000833 0.000000230 0.000000714 34 1 -0.000000156 -0.000000137 -0.000000120 35 1 -0.000000012 0.000000865 0.000000332 36 1 -0.000000008 0.000000120 0.000000033 37 1 0.000000045 -0.000000546 -0.000000190 38 1 -0.000000061 -0.000001239 -0.000000555 39 1 -0.000000609 -0.000001284 -0.000000912 40 1 -0.000000492 -0.000000601 -0.000000589 41 1 -0.000000261 0.000000145 -0.000000135 42 1 -0.000000043 0.000001138 0.000000401 43 1 0.000000247 0.000001401 0.000000723 44 1 0.000000557 0.000000413 0.000000588 45 1 0.000000469 0.000000049 0.000000351 46 1 -0.000000679 0.000000535 -0.000000290 47 1 -0.000000681 0.000000976 -0.000000117 48 1 -0.000000566 0.000000982 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000159 RMS 0.000000026 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.91D-11 DEPred=-8.92D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.42212618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27961 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 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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 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.790800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976603 6.695386 2 9 0 -1.994763 10.815131 2.800210 3 9 0 2.386998 9.360154 -0.036055 4 8 0 1.081038 8.426394 4.479609 5 7 0 1.111820 11.204077 5.090520 6 7 0 2.122455 10.931593 5.940775 7 7 0 2.691246 12.623081 4.552819 8 7 0 -0.489715 7.380868 6.490453 9 7 0 3.765521 4.212393 11.970407 10 6 0 3.042674 11.807302 5.578967 11 6 0 1.467951 12.209522 4.271984 12 6 0 -0.110354 10.433927 5.116190 13 6 0 -0.055256 9.193682 4.184244 14 6 0 -1.352895 8.342838 4.379035 15 6 0 -1.366124 7.118933 3.456150 16 6 0 -1.476022 7.894191 5.808473 17 6 0 -2.183964 7.277350 8.050512 18 6 0 -0.864690 7.031796 7.769185 19 6 0 2.980424 4.692461 11.260118 20 6 0 0.122879 6.437197 8.679384 21 6 0 -0.115381 6.360311 10.059256 22 6 0 0.815467 5.786672 10.908696 23 6 0 2.015178 5.282158 10.387290 24 6 0 2.268696 5.360184 9.011600 25 6 0 1.328063 5.933187 8.170882 26 6 0 0.068979 9.646648 2.734864 27 6 0 1.185378 9.289438 1.978298 28 6 0 1.299922 9.719923 0.665795 29 6 0 0.336116 10.505734 0.054417 30 6 0 -0.782373 10.869073 0.796880 31 6 0 -0.895018 10.438603 2.108456 32 1 0 4.000058 11.862253 6.079869 33 1 0 0.813315 12.606018 3.508339 34 1 0 0.898010 7.979854 5.329452 35 1 0 -2.211513 8.977296 4.142465 36 1 0 -2.733960 7.069993 8.957305 37 1 0 -1.029270 6.766993 10.479609 38 1 0 0.623748 5.734160 11.974942 39 1 0 3.197085 4.969553 8.608861 40 1 0 1.518920 5.987297 7.104951 41 1 0 1.958305 8.675428 2.423414 42 1 0 0.459685 10.823449 -0.974739 43 1 0 -1.569164 11.481954 0.371107 44 1 0 -0.941532 11.084419 4.839194 45 1 0 -0.251351 10.109625 6.148703 46 1 0 -0.485227 6.498882 3.638140 47 1 0 -2.260578 6.517137 3.635741 48 1 0 -1.365655 7.427276 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441367 3.879131 5.595347 2.844237 0.000000 6 N 5.931138 5.179595 6.185621 3.081489 1.348542 7 N 7.626774 5.319681 5.638886 4.495589 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375117 9 N 9.342812 12.683435 13.136015 9.004238 10.161624 10 C 7.211563 5.837950 6.160107 4.060436 2.081023 11 C 6.590675 4.012585 5.246213 3.808526 1.344526 12 C 4.083918 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712548 3.806222 5.595041 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930473 4.262361 17 C 1.713050 6.333827 9.519681 4.973116 5.919707 18 C 2.540641 6.346764 8.770206 4.068423 5.337581 19 C 8.183174 11.567611 12.236954 7.970271 9.162792 20 C 3.979680 7.629902 9.467249 4.744795 6.048230 21 C 4.695256 8.721883 10.824799 6.068985 7.046732 22 C 6.069253 9.946373 11.620114 6.954985 7.955329 23 C 6.759236 10.210642 11.198859 6.757184 7.996309 24 C 6.292592 9.301339 9.893120 5.599207 7.131922 25 C 4.977814 7.982398 8.956521 4.461233 6.108819 26 C 5.260865 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143126 30 C 6.922455 2.342249 3.607704 4.795986 4.704843 31 C 5.602149 1.352677 4.066154 3.684582 3.675058 32 H 7.998877 6.913068 6.801985 4.783998 3.123128 33 H 6.772042 3.405000 5.057158 4.299337 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843442 37 H 4.419115 8.734574 11.356697 6.573204 7.301662 38 H 6.765922 10.809652 12.669686 7.977296 8.806445 39 H 7.118196 9.739943 9.729758 5.786028 7.456295 40 H 4.921994 7.361029 7.945042 3.610174 5.607001 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364164 2.554668 4.507664 5.765397 5.434864 44 H 4.146845 2.310685 6.149817 3.359343 2.072134 45 H 3.494247 3.840525 6.765636 2.719265 2.043480 46 H 4.204420 4.648745 5.471404 2.622319 5.176758 47 H 3.462218 4.386516 6.569992 3.940022 5.954566 48 H 4.608833 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430687 0.000000 9 N 9.176260 11.265627 7.627330 0.000000 10 C 1.320823 1.357194 5.736017 9.952670 0.000000 11 C 2.201441 1.321495 5.663034 11.335722 2.085602 12 C 2.431676 3.599826 3.369522 10.035446 3.470145 13 C 3.293655 4.409071 2.965408 10.001795 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925358 3.169179 10.357332 6.776773 16 C 4.710875 6.426911 1.304377 8.888129 5.981949 17 C 6.029073 8.036067 2.305424 7.756023 7.344845 18 C 5.241616 7.365607 1.377539 6.858436 6.547519 19 C 8.243681 10.390680 6.482214 1.162477 9.104961 20 C 5.630086 7.867033 2.461139 5.389751 6.853890 21 C 6.547244 8.798880 3.730686 4.829850 7.727613 22 C 7.270396 9.521145 4.875021 3.508333 8.343527 23 C 7.190210 9.401451 5.085707 2.591207 8.170265 24 C 6.363328 8.532816 4.248315 3.508909 7.344885 25 C 5.530687 7.726793 2.867741 4.831016 6.645535 26 C 4.018173 4.363531 4.421577 11.335378 4.647602 27 C 4.390445 4.473139 5.177655 11.501119 4.770115 28 C 5.474497 5.047085 6.526915 12.814301 5.615478 29 C 6.166165 5.501402 7.202037 13.905314 6.288099 30 C 5.907758 5.408295 6.683562 13.778332 6.195128 31 C 4.902535 4.858821 5.358723 12.559633 5.424315 32 H 2.100207 2.150286 6.356843 9.657836 1.081900 33 H 3.230216 2.148920 6.155736 12.279049 3.145710 34 H 3.253573 5.037699 1.905908 8.155897 4.394450 35 H 5.082959 6.123495 3.320574 10.941019 6.138318 36 H 6.898998 8.925757 3.349423 7.712840 8.199070 37 H 6.919413 9.124848 4.072018 5.633691 8.124145 38 H 8.103740 10.335361 5.833615 3.490922 9.145641 39 H 6.619624 8.676626 4.888209 3.492334 7.480568 40 H 5.115234 7.205648 2.520766 5.645366 6.206683 41 H 4.181992 4.544836 4.920314 10.692510 4.576243 42 H 7.113427 6.226752 8.275374 14.906757 7.112725 43 H 6.704637 6.077827 7.445167 14.691805 6.963957 44 H 3.259580 3.955575 4.080084 10.965185 4.116275 45 H 2.520678 4.186070 2.760385 9.208954 3.749307 46 H 5.634808 6.959342 2.985567 9.629307 6.662748 47 H 6.634123 7.914806 3.468626 10.540036 7.738634 48 H 6.076923 6.932237 4.175812 11.318468 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206947 4.782686 4.811627 3.912248 4.669274 18 C 6.669369 4.379715 4.263888 3.667465 4.342960 19 C 10.374382 8.959084 8.918763 8.913598 9.256466 20 C 7.386077 5.359534 5.276004 4.929745 5.473945 21 C 8.379304 6.405332 6.522834 6.142213 6.763200 22 C 9.258762 7.483799 7.588420 7.339772 7.878750 23 C 9.256609 7.670926 7.620006 7.537296 7.927651 24 C 8.367711 6.824732 6.587854 6.593392 6.867907 25 C 7.390085 5.626442 5.332699 5.231832 5.558178 26 C 3.299725 2.514494 1.523586 2.534747 2.994848 27 C 3.723941 3.582616 2.532694 3.619726 3.661324 28 C 4.385309 4.722784 3.806957 4.766754 4.653926 29 C 4.687411 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627509 33 H 1.081162 2.855929 3.585430 4.860585 5.904302 34 H 4.396949 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125457 5.740516 5.870912 4.948538 5.668869 37 H 8.625071 6.561789 6.816828 6.309123 7.040335 38 H 10.098443 8.346807 8.551275 8.271042 8.857032 39 H 8.614845 7.279923 6.928074 7.069145 7.210627 40 H 6.836987 5.136363 4.614051 4.607225 4.787257 41 H 4.018392 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129934 5.434742 6.172663 6.057210 43 H 4.997026 5.073687 4.697672 5.095518 5.347398 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068613 4.220158 2.782993 2.168397 1.092503 47 H 6.834470 4.707062 3.511153 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749224 10.281072 6.755797 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983919 8.545633 12.897839 9.538791 30 C 5.869168 8.214629 7.958927 12.719613 9.088173 31 C 4.527882 6.852951 6.606899 11.479987 7.760442 32 H 6.768059 7.946502 7.060657 8.903963 7.156900 33 H 5.721276 7.616412 7.214047 11.287641 8.079033 34 H 2.423391 4.170880 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825938 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515033 8.776670 8.662087 13.614938 9.866106 44 H 3.376793 5.133223 5.001451 9.872545 6.121822 45 H 2.554158 3.920925 3.532022 8.118904 4.475614 46 H 2.763857 4.791737 4.182526 8.565538 5.078164 47 H 2.689344 4.480401 4.393033 9.430199 5.579032 48 H 3.434342 5.703701 5.399234 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021978 7.912644 6.702639 27 C 8.693310 9.599906 9.351898 8.128957 7.045060 28 C 10.076070 10.982813 10.710407 9.465639 8.406337 29 C 10.839059 11.845450 11.699285 10.509172 9.368519 30 C 10.323054 11.429467 11.446218 10.350774 9.121011 31 C 8.969700 10.100022 10.178274 9.135252 7.873619 32 H 7.940008 8.388794 8.111182 7.339589 6.831231 33 H 9.098673 10.063239 10.119456 9.214453 8.156651 34 H 5.101071 5.995400 5.840150 4.722252 3.528104 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287056 4.290783 37 H 1.085025 2.132651 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656837 7.381828 6.399256 42 H 11.916348 12.911690 12.736608 11.525917 10.407264 43 H 11.054634 12.213250 12.312957 11.263364 10.000962 44 H 7.088637 8.245728 8.555101 7.776979 6.541132 45 H 5.419250 6.517941 6.812284 6.091306 4.901673 46 H 6.433252 7.420245 7.299553 6.144494 4.914650 47 H 6.774069 7.930416 8.086450 7.124094 5.812645 48 H 7.825998 8.928267 8.927692 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600418 6.418139 7.181274 7.195001 33 H 3.148043 3.671398 4.079998 4.070441 3.593774 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024525 9.210551 37 H 8.335445 9.140004 10.509799 11.159171 10.518711 38 H 10.049595 10.624891 12.010009 12.843270 12.381179 39 H 8.134132 8.165337 9.447621 10.583617 10.567284 40 H 5.881398 6.107205 7.446018 8.457265 8.301775 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732514 5.438063 5.221075 47 H 4.004029 4.723069 5.635209 5.956308 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025818 4.972426 0.000000 35 H 2.829447 7.117592 4.766480 3.474616 0.000000 36 H 7.850858 8.751708 8.539436 5.213479 5.205135 37 H 9.141934 8.403186 9.278359 5.631124 6.814876 38 H 11.035668 9.149037 10.906042 7.020035 8.938922 39 H 9.429267 7.385789 9.487533 5.010207 8.078590 40 H 7.113802 6.459253 7.565777 2.740111 5.624282 41 H 3.368893 5.262535 4.235281 3.170663 4.520358 42 H 3.389605 7.961210 4.837416 6.929718 6.060475 43 H 2.135752 7.984411 4.096578 6.552621 4.572643 44 H 2.806451 5.153991 2.676926 3.641784 2.557000 45 H 4.104404 4.599013 3.786425 2.555020 3.024797 46 H 4.246088 7.405779 6.245012 2.639538 3.062179 47 H 4.424393 8.587176 6.821989 3.871031 2.512282 48 H 3.062548 7.870446 5.725246 3.737047 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202834 8.801705 10.082846 7.316272 5.416262 42 H 11.087529 12.242301 13.914813 11.558843 9.475851 43 H 9.723422 11.167102 13.133735 11.532089 9.223458 44 H 6.023890 7.103672 9.055069 8.290363 6.096568 45 H 4.826070 5.525857 7.338634 6.660662 4.587141 46 H 5.803144 6.868302 8.444934 6.372310 4.036968 47 H 5.371106 6.958238 8.858593 7.544072 5.157592 48 H 6.700433 8.105744 9.917379 8.081587 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490524 6.393230 6.056354 4.762131 4.403986 47 H 4.891516 6.870275 5.982082 4.903901 4.822649 48 H 3.550611 5.129083 4.542024 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600711220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000032 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2821 2732. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000005 0.000000610 0.000000202 2 9 0.000000314 0.000001063 0.000000648 3 9 -0.000000293 0.000000481 -0.000000062 4 8 -0.000000142 -0.000000047 -0.000000027 5 7 0.000000686 -0.000000234 0.000000495 6 7 0.000000547 -0.000000407 0.000000202 7 7 0.000001116 -0.000000392 0.000000536 8 7 -0.000000333 0.000000126 -0.000000287 9 7 -0.000000469 -0.000002035 -0.000001133 10 6 0.000000824 -0.000000733 0.000000344 11 6 0.000000670 -0.000000108 0.000000581 12 6 0.000000448 0.000000193 0.000000394 13 6 -0.000000008 0.000000336 0.000000131 14 6 -0.000000166 0.000000625 0.000000177 15 6 -0.000000544 0.000000799 -0.000000087 16 6 0.000000055 0.000000288 0.000000130 17 6 -0.000000149 0.000000155 0.000000120 18 6 -0.000000070 -0.000000116 -0.000000269 19 6 -0.000000356 -0.000001722 -0.000000919 20 6 -0.000000170 -0.000000572 -0.000000311 21 6 -0.000000101 -0.000000725 -0.000000323 22 6 -0.000000266 -0.000001083 -0.000000544 23 6 -0.000000276 -0.000001357 -0.000000693 24 6 -0.000000424 -0.000001104 -0.000000814 25 6 -0.000000431 -0.000000693 -0.000000627 26 6 0.000000020 0.000000554 0.000000235 27 6 -0.000000202 0.000000435 0.000000115 28 6 -0.000000182 0.000000640 0.000000113 29 6 -0.000000020 0.000000981 0.000000340 30 6 0.000000118 0.000001128 0.000000548 31 6 0.000000222 0.000000865 0.000000497 32 1 0.000000884 -0.000001013 0.000000253 33 1 0.000000815 0.000000265 0.000000652 34 1 -0.000000114 -0.000000085 -0.000000212 35 1 -0.000000005 0.000000865 0.000000322 36 1 -0.000000053 0.000000125 0.000000051 37 1 0.000000048 -0.000000600 -0.000000194 38 1 -0.000000076 -0.000001273 -0.000000531 39 1 -0.000000555 -0.000001283 -0.000000934 40 1 -0.000000461 -0.000000586 -0.000000551 41 1 -0.000000246 0.000000151 -0.000000132 42 1 -0.000000048 0.000001141 0.000000405 43 1 0.000000242 0.000001404 0.000000713 44 1 0.000000610 0.000000436 0.000000603 45 1 0.000000463 0.000000020 0.000000301 46 1 -0.000000694 0.000000541 -0.000000296 47 1 -0.000000668 0.000000976 -0.000000122 48 1 -0.000000567 0.000000966 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 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 0.000000215 RMS 0.000000034 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.82D-11 DEPred=-7.79D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.95928682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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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2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 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 0.000021 0.000004 NO Predicted change in Energy=-8.666157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976609 6.695391 2 9 0 -1.994764 10.815133 2.800207 3 9 0 2.386991 9.360141 -0.036059 4 8 0 1.081035 8.426398 4.479611 5 7 0 1.111825 11.204078 5.090519 6 7 0 2.122451 10.931598 5.940786 7 7 0 2.691266 12.623065 4.552814 8 7 0 -0.489715 7.380875 6.490456 9 7 0 3.765524 4.212392 11.970403 10 6 0 3.042678 11.807296 5.578975 11 6 0 1.467970 12.209510 4.271973 12 6 0 -0.110353 10.433934 5.116186 13 6 0 -0.055258 9.193686 4.184244 14 6 0 -1.352898 8.342845 4.379039 15 6 0 -1.366130 7.118938 3.456155 16 6 0 -1.476022 7.894199 5.808477 17 6 0 -2.183964 7.277353 8.050516 18 6 0 -0.864690 7.031800 7.769188 19 6 0 2.980426 4.692460 11.260116 20 6 0 0.122880 6.437199 8.679386 21 6 0 -0.115397 6.360276 10.059253 22 6 0 0.815453 5.786636 10.908691 23 6 0 2.015181 5.282158 10.387289 24 6 0 2.268713 5.360221 9.011604 25 6 0 1.328080 5.933223 8.170887 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289433 1.978297 28 6 0 1.299916 9.719915 0.665792 29 6 0 0.336110 10.505724 0.054412 30 6 0 -0.782377 10.869068 0.796875 31 6 0 -0.895020 10.438602 2.108454 32 1 0 4.000059 11.862247 6.079885 33 1 0 0.813343 12.606002 3.508317 34 1 0 0.898008 7.979861 5.329455 35 1 0 -2.211515 8.977303 4.142470 36 1 0 -2.733960 7.069997 8.957308 37 1 0 -1.029299 6.766927 10.479605 38 1 0 0.623720 5.734095 11.974934 39 1 0 3.197115 4.969618 8.608867 40 1 0 1.518949 5.987361 7.104960 41 1 0 1.958301 8.675424 2.423414 42 1 0 0.459678 10.823436 -0.974745 43 1 0 -1.569168 11.481948 0.371102 44 1 0 -0.941528 11.084429 4.839186 45 1 0 -0.251354 10.109636 6.148700 46 1 0 -0.485234 6.498887 3.638143 47 1 0 -2.260584 6.517143 3.635750 48 1 0 -1.365664 7.427281 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241107 4.792564 0.000000 5 N 5.441369 3.879137 5.595350 2.844233 0.000000 6 N 5.931133 5.179600 6.185639 3.081494 1.348542 7 N 7.626778 5.319692 5.638883 4.495577 2.190270 8 N 2.553703 5.260916 7.401914 2.757513 4.375115 9 N 9.342813 12.683438 13.136012 9.004238 10.161624 10 C 7.211560 5.837959 6.160121 4.060432 2.081023 11 C 6.590682 4.012594 5.246202 3.808512 1.344526 12 C 4.083922 3.009996 5.825409 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806219 5.595039 2.957285 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262360 17 C 1.713050 6.333831 9.519681 4.973117 5.919710 18 C 2.540641 6.346767 8.770204 4.068424 5.337582 19 C 8.183175 11.567614 12.236951 7.970272 9.162792 20 C 3.979681 7.629905 9.467247 4.744796 6.048232 21 C 4.695255 8.721899 10.824807 6.068997 7.046759 22 C 6.069253 9.946386 11.620121 6.954995 7.955353 23 C 6.759237 10.210646 11.198856 6.757184 7.996310 24 C 6.292593 9.301331 9.893107 5.599195 7.131898 25 C 4.977816 7.982389 8.956507 4.461219 6.108792 26 C 5.260866 2.372478 3.623988 2.357417 3.010355 27 C 6.418398 3.621681 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835367 3.614983 2.350884 4.945795 5.143131 30 C 6.922457 2.342249 3.607705 4.795986 4.704849 31 C 5.602151 1.352677 4.066154 3.684582 3.675063 32 H 7.998871 6.913077 6.802006 4.783997 3.123128 33 H 6.772055 3.405011 5.057131 4.299320 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240121 35 H 2.843547 2.286103 6.225185 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036869 6.843445 37 H 4.419113 8.734600 11.356715 6.573225 7.301710 38 H 6.765920 10.809672 12.669699 7.977312 8.806482 39 H 7.118198 9.739928 9.729735 5.786008 7.456252 40 H 4.921998 7.361009 7.945017 3.610143 5.606947 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112087 43 H 7.364167 2.554668 4.507664 5.765397 5.434871 44 H 4.146856 2.310684 6.149815 3.359343 2.072134 45 H 3.494248 3.840522 6.765638 2.719267 2.043479 46 H 4.204418 4.648741 5.471399 2.622321 5.176756 47 H 3.462214 4.386514 6.569990 3.940023 5.954566 48 H 4.608830 3.468037 4.877590 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430680 0.000000 9 N 9.176257 11.265615 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952660 0.000000 11 C 2.201441 1.321496 5.663031 11.335717 2.085602 12 C 2.431676 3.599826 3.369525 10.035452 3.470145 13 C 3.293659 4.409067 2.965409 10.001797 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925354 3.169179 10.357331 6.776773 16 C 4.710871 6.426909 1.304377 8.888130 5.981944 17 C 6.029069 8.036070 2.305424 7.756025 7.344841 18 C 5.241611 7.365605 1.377540 6.858436 6.547513 19 C 8.243678 10.390669 6.482215 1.162477 9.104951 20 C 5.630083 7.867029 2.461140 5.389752 6.853883 21 C 6.547267 8.798906 3.730690 4.829850 7.727636 22 C 7.270416 9.521166 4.875024 3.508333 8.343546 23 C 7.190206 9.401442 5.085708 2.591207 8.170255 24 C 6.363298 8.532776 4.248312 3.508909 7.344845 25 C 5.530653 7.726753 2.867738 4.831016 6.645494 26 C 4.018184 4.363532 4.421577 11.335379 4.647610 27 C 4.390460 4.473136 5.177654 11.501118 4.770125 28 C 5.474514 5.047085 6.526914 12.814299 5.615492 29 C 6.166180 5.501409 7.202037 13.905314 6.288115 30 C 5.907771 5.408306 6.683562 13.778333 6.195143 31 C 4.902545 4.858829 5.358723 12.559634 5.424326 32 H 2.100207 2.150286 6.356833 9.657820 1.081900 33 H 3.230216 2.148920 6.155734 12.279046 3.145710 34 H 3.253573 5.037687 1.905908 8.155898 4.394443 35 H 5.082958 6.123497 3.320574 10.941019 6.138318 36 H 6.898992 8.925761 3.349424 7.712843 8.199066 37 H 6.919456 9.124900 4.072025 5.633690 8.124192 38 H 8.103775 10.335401 5.833619 3.490922 9.145678 39 H 6.619574 8.676561 4.888205 3.492335 7.480504 40 H 5.115173 7.205577 2.520759 5.645366 6.206611 41 H 4.182006 4.544826 4.920312 10.692508 4.576250 42 H 7.113444 6.226761 8.275373 14.906756 7.112743 43 H 6.704649 6.077841 7.445167 14.691806 6.963972 44 H 3.259577 3.955578 4.080091 10.965195 4.116275 45 H 2.520674 4.186071 2.760389 9.208965 3.749305 46 H 5.634812 6.959333 2.985567 9.629307 6.662747 47 H 6.634124 7.914803 3.468625 10.540034 7.738632 48 H 6.076930 6.932234 4.175812 11.318468 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669371 4.379722 4.263890 3.667465 4.342959 19 C 10.374377 8.959091 8.918765 8.913598 9.256465 20 C 7.386077 5.359541 5.276007 4.929746 5.473943 21 C 8.379332 6.405359 6.522849 6.142217 6.763195 22 C 9.258786 7.483823 7.588432 7.339776 7.878745 23 C 9.256605 7.670933 7.620009 7.537296 7.927651 24 C 8.367680 6.824720 6.587845 6.593389 6.867910 25 C 7.390053 5.626427 5.332688 5.231829 5.558182 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723931 3.582616 2.532694 3.619726 3.661323 28 C 4.385302 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093112 30 C 4.351684 4.392881 3.848360 4.420315 4.634221 31 C 3.660690 3.108404 2.562015 3.123685 3.613642 32 H 3.130592 4.456936 5.211551 6.628213 7.627511 33 H 1.081163 2.855930 3.585421 4.860583 5.904294 34 H 4.396938 2.661720 1.921873 2.470147 3.062150 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625123 6.561833 6.816852 6.309131 7.040327 38 H 10.098483 8.346842 8.551294 8.271047 8.857025 39 H 8.614792 7.279898 6.928057 7.069139 7.210633 40 H 6.836926 5.136327 4.614025 4.607218 4.787267 41 H 4.018378 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129934 5.434742 6.172663 6.057207 43 H 4.997034 5.073687 4.697672 5.095517 5.347395 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068604 4.220159 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229989 6.544776 10.512209 7.359941 28 C 6.122604 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214631 7.958929 12.719614 9.088175 31 C 4.527883 6.852953 6.606901 11.479989 7.760444 32 H 6.768052 7.946494 7.060648 8.903948 7.156889 33 H 5.721278 7.616424 7.214052 11.287638 8.079036 34 H 2.423390 4.170880 3.155665 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779782 4.033574 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776673 8.662089 13.614939 9.866108 44 H 3.376800 5.133236 5.001462 9.872555 6.121833 45 H 2.554159 3.920932 3.532031 8.118914 4.475624 46 H 2.763857 4.791735 4.182525 8.565538 5.078162 47 H 2.689343 4.480396 4.393029 9.430197 5.579028 48 H 3.434341 5.703698 5.399233 10.233816 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030001 9.070192 9.021979 7.912634 6.702628 27 C 8.693320 9.599915 9.351898 8.128945 7.045047 28 C 10.076080 10.982821 10.710406 9.465626 8.406324 29 C 10.839070 11.845460 11.699285 10.509160 9.368507 30 C 10.323067 11.429479 11.446219 10.350764 9.121000 31 C 8.969714 10.100034 10.178276 9.135242 7.873608 32 H 7.940027 8.388810 8.111168 7.339542 6.831184 33 H 9.098704 10.063264 10.119455 9.214424 8.156622 34 H 5.101082 5.995409 5.840151 4.722242 3.528091 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928287 4.248911 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244160 9.036101 8.656836 7.381814 6.399241 42 H 11.916359 12.911699 12.736608 11.525906 10.407252 43 H 11.054648 12.213262 12.312959 11.263355 10.000952 44 H 7.088668 8.245755 8.555111 7.776971 6.541122 45 H 5.419281 6.517969 6.812295 6.091298 4.901660 46 H 6.433245 7.420239 7.299553 6.144499 4.914656 47 H 6.774056 7.930405 8.086448 7.124101 5.812654 48 H 7.825994 8.928264 8.927692 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600433 6.418159 7.181295 7.195018 33 H 3.148030 3.671375 4.079975 4.070427 3.593769 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335467 9.140024 10.509819 11.159193 10.518734 38 H 10.049613 10.624906 12.010024 12.843286 12.381197 39 H 8.134112 8.165315 9.447599 10.583597 10.567265 40 H 5.881373 6.107179 7.445993 8.457242 8.301753 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321364 3.651461 4.732510 5.438058 5.221070 47 H 4.004028 4.723068 5.635207 5.956306 5.402180 48 H 2.662844 3.187459 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972413 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850860 8.751699 8.539451 5.213479 5.205135 37 H 9.141958 8.403229 9.278415 5.631142 6.814886 38 H 11.035687 9.149071 10.906084 7.020049 8.938928 39 H 9.429249 7.385716 9.487483 5.010190 8.078584 40 H 7.113780 6.459177 7.565720 2.740081 5.624274 41 H 3.368892 5.262547 4.235254 3.170663 4.520359 42 H 3.389605 7.961233 4.837402 6.929718 6.060476 43 H 2.135752 7.984429 4.096580 6.552620 4.572644 44 H 2.806449 5.153990 2.676933 3.641786 2.557002 45 H 4.104402 4.599010 3.786429 2.555023 3.024792 46 H 4.246084 7.405780 6.244998 2.639541 3.062179 47 H 4.424391 8.587175 6.821984 3.871032 2.512282 48 H 3.062545 7.870452 5.725236 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305452 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801723 10.082859 7.316249 5.416234 42 H 11.087529 12.242322 13.914830 11.558822 9.475828 43 H 9.723425 11.167126 13.133754 11.532072 9.223437 44 H 6.023903 7.103721 9.055107 8.290343 6.096539 45 H 4.826077 5.525906 7.338672 6.660642 4.587108 46 H 5.803142 6.868293 8.444925 6.372319 4.036982 47 H 5.371100 6.958219 8.858576 7.544085 5.157612 48 H 6.700430 8.105739 9.917374 8.081592 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056349 4.762133 4.403987 47 H 4.891516 6.870273 5.982079 4.903904 4.822648 48 H 3.550612 5.129079 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600699754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000026 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2605 2513. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000107 0.000000612 0.000000187 2 9 0.000000309 0.000001069 0.000000635 3 9 -0.000000343 0.000000498 -0.000000034 4 8 -0.000000115 0.000000025 -0.000000144 5 7 0.000000693 0.000000020 0.000000349 6 7 0.000000697 -0.000000652 0.000000266 7 7 0.000000745 -0.000000395 0.000000460 8 7 -0.000000168 -0.000000053 0.000000039 9 7 -0.000000436 -0.000002036 -0.000001108 10 6 0.000000833 -0.000000729 0.000000409 11 6 0.000000843 -0.000000068 0.000000541 12 6 0.000000434 0.000000158 0.000000407 13 6 0.000000087 0.000000321 0.000000169 14 6 -0.000000141 0.000000637 0.000000105 15 6 -0.000000530 0.000000764 -0.000000096 16 6 -0.000000137 0.000000429 0.000000005 17 6 0.000000047 0.000000145 -0.000000048 18 6 -0.000000151 -0.000000142 -0.000000093 19 6 -0.000000395 -0.000001735 -0.000000944 20 6 -0.000000262 -0.000000497 -0.000000395 21 6 -0.000000095 -0.000000719 -0.000000387 22 6 -0.000000065 -0.000001134 -0.000000551 23 6 -0.000000396 -0.000001265 -0.000000823 24 6 -0.000000478 -0.000001141 -0.000000732 25 6 -0.000000342 -0.000000787 -0.000000502 26 6 0.000000019 0.000000575 0.000000226 27 6 -0.000000107 0.000000419 0.000000012 28 6 -0.000000133 0.000000604 0.000000163 29 6 -0.000000040 0.000000997 0.000000364 30 6 0.000000136 0.000001130 0.000000522 31 6 0.000000120 0.000000944 0.000000453 32 1 0.000000914 -0.000001024 0.000000258 33 1 0.000000861 0.000000206 0.000000745 34 1 -0.000000182 -0.000000130 -0.000000106 35 1 -0.000000027 0.000000881 0.000000327 36 1 -0.000000001 0.000000126 0.000000025 37 1 0.000000038 -0.000000543 -0.000000182 38 1 -0.000000058 -0.000001243 -0.000000534 39 1 -0.000000606 -0.000001289 -0.000000907 40 1 -0.000000488 -0.000000601 -0.000000598 41 1 -0.000000257 0.000000151 -0.000000138 42 1 -0.000000043 0.000001139 0.000000405 43 1 0.000000251 0.000001396 0.000000729 44 1 0.000000554 0.000000420 0.000000560 45 1 0.000000449 0.000000018 0.000000388 46 1 -0.000000674 0.000000532 -0.000000288 47 1 -0.000000687 0.000000979 -0.000000109 48 1 -0.000000567 0.000000992 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000139 RMS 0.000000034 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.59D-11 DEPred=-8.67D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.09197371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-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 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.522616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976604 6.695386 2 9 0 -1.994763 10.815130 2.800210 3 9 0 2.386998 9.360154 -0.036055 4 8 0 1.081038 8.426394 4.479610 5 7 0 1.111820 11.204078 5.090520 6 7 0 2.122456 10.931594 5.940774 7 7 0 2.691244 12.623084 4.552819 8 7 0 -0.489714 7.380868 6.490453 9 7 0 3.765519 4.212389 11.970407 10 6 0 3.042673 11.807304 5.578965 11 6 0 1.467949 12.209524 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055256 9.193682 4.184244 14 6 0 -1.352895 8.342838 4.379035 15 6 0 -1.366123 7.118932 3.456150 16 6 0 -1.476021 7.894192 5.808473 17 6 0 -2.183963 7.277351 8.050513 18 6 0 -0.864689 7.031796 7.769186 19 6 0 2.980422 4.692458 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115380 6.360312 10.059257 22 6 0 0.815468 5.786672 10.908696 23 6 0 2.015178 5.282156 10.387290 24 6 0 2.268695 5.360181 9.011600 25 6 0 1.328063 5.933184 8.170882 26 6 0 0.068979 9.646648 2.734864 27 6 0 1.185379 9.289438 1.978298 28 6 0 1.299922 9.719923 0.665795 29 6 0 0.336116 10.505733 0.054416 30 6 0 -0.782373 10.869073 0.796879 31 6 0 -0.895017 10.438603 2.108456 32 1 0 4.000058 11.862256 6.079867 33 1 0 0.813312 12.606021 3.508340 34 1 0 0.898011 7.979855 5.329453 35 1 0 -2.211512 8.977295 4.142465 36 1 0 -2.733959 7.069995 8.957305 37 1 0 -1.029268 6.766996 10.479610 38 1 0 0.623749 5.734162 11.974943 39 1 0 3.197083 4.969549 8.608861 40 1 0 1.518919 5.987294 7.104951 41 1 0 1.958306 8.675429 2.423414 42 1 0 0.459684 10.823449 -0.974740 43 1 0 -1.569165 11.481953 0.371107 44 1 0 -0.941533 11.084418 4.839193 45 1 0 -0.251350 10.109626 6.148703 46 1 0 -0.485226 6.498882 3.638141 47 1 0 -2.260577 6.517136 3.635742 48 1 0 -1.365654 7.427276 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879131 5.595347 2.844237 0.000000 6 N 5.931137 5.179594 6.185620 3.081489 1.348542 7 N 7.626773 5.319681 5.638887 4.495590 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375118 9 N 9.342812 12.683436 13.136017 9.004239 10.161628 10 C 7.211562 5.837950 6.160106 4.060437 2.081023 11 C 6.590674 4.012584 5.246214 3.808527 1.344526 12 C 4.083916 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333827 9.519682 4.973116 5.919707 18 C 2.540641 6.346764 8.770206 4.068424 5.337581 19 C 8.183174 11.567612 12.236956 7.970272 9.162796 20 C 3.979680 7.629902 9.467249 4.744796 6.048232 21 C 4.695256 8.721883 10.824799 6.068985 7.046732 22 C 6.069253 9.946373 11.620115 6.954985 7.955331 23 C 6.759236 10.210643 11.198860 6.757185 7.996312 24 C 6.292591 9.301340 9.893122 5.599208 7.131926 25 C 4.977814 7.982399 8.956522 4.461234 6.108822 26 C 5.260865 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945796 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704843 31 C 5.602149 1.352677 4.066154 3.684582 3.675058 32 H 7.998877 6.913068 6.801983 4.783999 3.123128 33 H 6.772040 3.405000 5.057160 4.299339 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036869 6.843441 37 H 4.419115 8.734573 11.356697 6.573203 7.301661 38 H 6.765922 10.809652 12.669686 7.977296 8.806445 39 H 7.118196 9.739944 9.729760 5.786030 7.456300 40 H 4.921994 7.361030 7.945044 3.610176 5.607005 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112081 43 H 7.364164 2.554668 4.507664 5.765397 5.434864 44 H 4.146843 2.310685 6.149817 3.359343 2.072134 45 H 3.494246 3.840525 6.765636 2.719265 2.043480 46 H 4.204420 4.648745 5.471405 2.622319 5.176758 47 H 3.462219 4.386516 6.569993 3.940022 5.954566 48 H 4.608833 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430688 0.000000 9 N 9.176265 11.265632 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952676 0.000000 11 C 2.201441 1.321495 5.663035 11.335727 2.085602 12 C 2.431676 3.599826 3.369523 10.035448 3.470145 13 C 3.293655 4.409071 2.965408 10.001796 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925359 3.169179 10.357331 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029074 8.036067 2.305424 7.756023 7.344845 18 C 5.241617 7.365608 1.377539 6.858436 6.547520 19 C 8.243686 10.390685 6.482214 1.162477 9.104966 20 C 5.630088 7.867035 2.461139 5.389751 6.853893 21 C 6.547246 8.798881 3.730686 4.829850 7.727615 22 C 7.270398 9.521147 4.875021 3.508333 8.343529 23 C 7.190213 9.401455 5.085707 2.591207 8.170269 24 C 6.363333 8.532822 4.248315 3.508909 7.344891 25 C 5.530691 7.726798 2.867742 4.831016 6.645540 26 C 4.018172 4.363532 4.421577 11.335379 4.647602 27 C 4.390444 4.473140 5.177655 11.501120 4.770115 28 C 5.474496 5.047086 6.526915 12.814302 5.615477 29 C 6.166163 5.501403 7.202038 13.905316 6.288098 30 C 5.907757 5.408295 6.683562 13.778334 6.195128 31 C 4.902534 4.858821 5.358723 12.559634 5.424314 32 H 2.100207 2.150286 6.356844 9.657843 1.081900 33 H 3.230217 2.148920 6.155737 12.279053 3.145710 34 H 3.253574 5.037700 1.905909 8.155898 4.394451 35 H 5.082959 6.123495 3.320574 10.941019 6.138318 36 H 6.898998 8.925757 3.349423 7.712840 8.199070 37 H 6.919413 9.124847 4.072018 5.633691 8.124145 38 H 8.103741 10.335363 5.833615 3.490922 9.145643 39 H 6.619629 8.676633 4.888209 3.492334 7.480576 40 H 5.115239 7.205654 2.520767 5.645366 6.206688 41 H 4.181990 4.544837 4.920314 10.692511 4.576243 42 H 7.113426 6.226753 8.275374 14.906759 7.112725 43 H 6.704636 6.077827 7.445167 14.691806 6.963956 44 H 3.259580 3.955574 4.080084 10.965187 4.116275 45 H 2.520679 4.186070 2.760386 9.208956 3.749307 46 H 5.634808 6.959343 2.985566 9.629306 6.662749 47 H 6.634123 7.914807 3.468626 10.540035 7.738634 48 H 6.076923 6.932237 4.175812 11.318467 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206946 4.782685 4.811627 3.912248 4.669275 18 C 6.669369 4.379715 4.263888 3.667465 4.342960 19 C 10.374386 8.959086 8.918764 8.913598 9.256465 20 C 7.386078 5.359534 5.276005 4.929745 5.473944 21 C 8.379304 6.405332 6.522835 6.142212 6.763200 22 C 9.258764 7.483799 7.588421 7.339772 7.878749 23 C 9.256612 7.670928 7.620007 7.537296 7.927650 24 C 8.367715 6.824734 6.587856 6.593392 6.867906 25 C 7.390089 5.626444 5.332700 5.231832 5.558177 26 C 3.299726 2.514494 1.523586 2.534747 2.994848 27 C 3.723942 3.582616 2.532694 3.619726 3.661325 28 C 4.385310 4.722784 3.806957 4.766755 4.653926 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351680 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627509 33 H 1.081162 2.855929 3.585431 4.860585 5.904303 34 H 4.396950 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125456 5.740515 5.870912 4.948538 5.668869 37 H 8.625070 6.561788 6.816827 6.309123 7.040335 38 H 10.098444 8.346808 8.551276 8.271042 8.857031 39 H 8.614851 7.279926 6.928076 7.069145 7.210626 40 H 6.836991 5.136365 4.614052 4.607225 4.787256 41 H 4.018394 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057210 43 H 4.997025 5.073687 4.697672 5.095518 5.347398 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068615 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281073 6.755798 27 C 4.868264 7.229989 6.544777 10.512211 7.359941 28 C 6.122605 8.522774 7.897451 11.846484 8.739527 29 C 6.573671 8.983919 8.545633 12.897840 9.538791 30 C 5.869168 8.214628 7.958927 12.719614 9.088174 31 C 4.527882 6.852950 6.606899 11.479988 7.760442 32 H 6.768059 7.946503 7.060659 8.903969 7.156903 33 H 5.721275 7.616411 7.214047 11.287645 8.079034 34 H 2.423391 4.170880 3.155665 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264830 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515033 8.776670 8.662087 13.614939 9.866106 44 H 3.376793 5.133222 5.001451 9.872546 6.121823 45 H 2.554158 3.920925 3.532022 8.118906 4.475615 46 H 2.763857 4.791738 4.182526 8.565537 5.078163 47 H 2.689344 4.480402 4.393033 9.430198 5.579031 48 H 3.434342 5.703701 5.399234 10.233815 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021979 7.912646 6.702641 27 C 8.693310 9.599906 9.351899 8.128959 7.045061 28 C 10.076070 10.982813 10.710408 9.465640 8.406338 29 C 10.839059 11.845451 11.699286 10.509173 9.368521 30 C 10.323054 11.429468 11.446219 10.350775 9.121012 31 C 8.969700 10.100022 10.178275 9.135253 7.873620 32 H 7.940010 8.388797 8.111188 7.339595 6.831236 33 H 9.098673 10.063240 10.119459 9.214457 8.156655 34 H 5.101071 5.995400 5.840151 4.722253 3.528105 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656839 7.381829 6.399257 42 H 11.916348 12.911690 12.736609 11.525918 10.407265 43 H 11.054634 12.213250 12.312958 11.263365 10.000963 44 H 7.088637 8.245728 8.555102 7.776981 6.541133 45 H 5.419250 6.517941 6.812286 6.091308 4.901675 46 H 6.433251 7.420244 7.299552 6.144493 4.914649 47 H 6.774069 7.930416 8.086449 7.124093 5.812644 48 H 7.825998 8.928266 8.927691 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418138 7.181273 7.195000 33 H 3.148045 3.671400 4.080001 4.070443 3.593775 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335444 9.140004 10.509799 11.159171 10.518710 38 H 10.049596 10.624891 12.010010 12.843270 12.381179 39 H 8.134133 8.165339 9.447623 10.583619 10.567285 40 H 5.881399 6.107207 7.446020 8.457267 8.301776 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732515 5.438064 5.221076 47 H 4.004030 4.723070 5.635209 5.956308 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025819 4.972428 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850857 8.751708 8.539434 5.213479 5.205135 37 H 9.141933 8.403186 9.278358 5.631124 6.814875 38 H 11.035668 9.149040 10.906042 7.020036 8.938922 39 H 9.429268 7.385797 9.487538 5.010209 8.078590 40 H 7.113804 6.459259 7.565781 2.740114 5.624282 41 H 3.368892 5.262534 4.235284 3.170663 4.520359 42 H 3.389605 7.961208 4.837418 6.929718 6.060475 43 H 2.135752 7.984410 4.096578 6.552621 4.572643 44 H 2.806451 5.153991 2.676924 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024797 46 H 4.246088 7.405780 6.245013 2.639538 3.062179 47 H 4.424393 8.587176 6.821989 3.871031 2.512281 48 H 3.062548 7.870446 5.725247 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959089 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801705 10.082846 7.316274 5.416264 42 H 11.087529 12.242300 13.914814 11.558845 9.475852 43 H 9.723421 11.167101 13.133735 11.532091 9.223459 44 H 6.023889 7.103671 9.055069 8.290366 6.096570 45 H 4.826069 5.525856 7.338634 6.660665 4.587143 46 H 5.803144 6.868302 8.444933 6.372309 4.036966 47 H 5.371106 6.958238 8.858592 7.544070 5.157590 48 H 6.700433 8.105744 9.917378 8.081586 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490525 6.393231 6.056355 4.762131 4.403986 47 H 4.891517 6.870276 5.982081 4.903900 4.822649 48 H 3.550611 5.129083 4.542024 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599969513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000026 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2866 883. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000086 0.000000548 0.000000311 2 9 0.000000303 0.000001064 0.000000662 3 9 -0.000000321 0.000000484 -0.000000037 4 8 -0.000000080 -0.000000046 -0.000000080 5 7 0.000000482 -0.000000308 0.000000445 6 7 0.000000669 -0.000000439 0.000000348 7 7 0.000001072 -0.000000540 0.000000637 8 7 -0.000000068 0.000000035 -0.000000251 9 7 -0.000000425 -0.000002058 -0.000001092 10 6 0.000000821 -0.000000570 0.000000171 11 6 0.000000904 0.000000037 0.000000572 12 6 0.000000424 0.000000165 0.000000364 13 6 0.000000003 0.000000315 0.000000188 14 6 -0.000000121 0.000000609 0.000000099 15 6 -0.000000556 0.000000809 -0.000000087 16 6 -0.000000203 0.000000385 0.000000077 17 6 -0.000000161 0.000000171 0.000000031 18 6 -0.000000286 -0.000000074 -0.000000151 19 6 -0.000000578 -0.000001586 -0.000001122 20 6 -0.000000170 -0.000000555 -0.000000347 21 6 -0.000000087 -0.000000751 -0.000000245 22 6 -0.000000115 -0.000001149 -0.000000592 23 6 -0.000000224 -0.000001388 -0.000000647 24 6 -0.000000422 -0.000001131 -0.000000625 25 6 -0.000000355 -0.000000726 -0.000000618 26 6 -0.000000001 0.000000551 0.000000261 27 6 -0.000000114 0.000000404 0.000000048 28 6 -0.000000205 0.000000675 0.000000067 29 6 -0.000000011 0.000000960 0.000000386 30 6 0.000000170 0.000001114 0.000000519 31 6 0.000000135 0.000000934 0.000000435 32 1 0.000000840 -0.000001038 0.000000246 33 1 0.000000779 0.000000256 0.000000641 34 1 -0.000000136 -0.000000112 -0.000000168 35 1 -0.000000018 0.000000887 0.000000327 36 1 -0.000000024 0.000000138 -0.000000006 37 1 0.000000042 -0.000000604 -0.000000200 38 1 -0.000000093 -0.000001267 -0.000000563 39 1 -0.000000582 -0.000001259 -0.000000945 40 1 -0.000000460 -0.000000574 -0.000000583 41 1 -0.000000250 0.000000140 -0.000000111 42 1 -0.000000052 0.000001137 0.000000421 43 1 0.000000248 0.000001398 0.000000723 44 1 0.000000576 0.000000459 0.000000599 45 1 0.000000467 0.000000007 0.000000336 46 1 -0.000000669 0.000000536 -0.000000283 47 1 -0.000000669 0.000000981 -0.000000114 48 1 -0.000000565 0.000000978 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000243 RMS 0.000000044 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.05D-11 DEPred=-9.52D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.67459769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10849 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57680 -0.00000 0.00000 -0.00002 -0.00002 2.57679 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54077 -0.00000 0.00000 -0.00002 -0.00002 1.54075 D18 -0.60480 -0.00000 0.00000 -0.00002 -0.00002 -0.60482 D19 -2.64493 -0.00000 0.00000 -0.00002 -0.00002 -2.64495 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00081 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 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.603725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976606 6.695390 2 9 0 -1.994764 10.815136 2.800209 3 9 0 2.386987 9.360137 -0.036061 4 8 0 1.081034 8.426397 4.479610 5 7 0 1.111828 11.204076 5.090518 6 7 0 2.122452 10.931596 5.940788 7 7 0 2.691273 12.623058 4.552811 8 7 0 -0.489716 7.380877 6.490457 9 7 0 3.765527 4.212399 11.970404 10 6 0 3.042682 11.807291 5.578975 11 6 0 1.467977 12.209505 4.271970 12 6 0 -0.110352 10.433934 5.116186 13 6 0 -0.055258 9.193686 4.184245 14 6 0 -1.352899 8.342847 4.379039 15 6 0 -1.366134 7.118941 3.456155 16 6 0 -1.476024 7.894200 5.808478 17 6 0 -2.183966 7.277350 8.050515 18 6 0 -0.864691 7.031799 7.769189 19 6 0 2.980428 4.692466 11.260116 20 6 0 0.122879 6.437200 8.679386 21 6 0 -0.115403 6.360265 10.059252 22 6 0 0.815448 5.786626 10.908690 23 6 0 2.015182 5.282161 10.387290 24 6 0 2.268720 5.360236 9.011606 25 6 0 1.328085 5.933237 8.170889 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185372 9.289431 1.978296 28 6 0 1.299914 9.719912 0.665791 29 6 0 0.336109 10.505723 0.054412 30 6 0 -0.782378 10.869069 0.796876 31 6 0 -0.895020 10.438604 2.108454 32 1 0 4.000062 11.862241 6.079886 33 1 0 0.813352 12.605996 3.508312 34 1 0 0.898007 7.979861 5.329455 35 1 0 -2.211515 8.977307 4.142472 36 1 0 -2.733963 7.069992 8.957306 37 1 0 -1.029310 6.766905 10.479603 38 1 0 0.623711 5.734076 11.974931 39 1 0 3.197126 4.969643 8.608871 40 1 0 1.518959 5.987383 7.104964 41 1 0 1.958298 8.675421 2.423412 42 1 0 0.459676 10.823435 -0.974745 43 1 0 -1.569168 11.481951 0.371103 44 1 0 -0.941525 11.084431 4.839187 45 1 0 -0.251353 10.109637 6.148700 46 1 0 -0.485238 6.498889 3.638143 47 1 0 -2.260588 6.517147 3.635751 48 1 0 -1.365668 7.427283 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916306 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441374 3.879137 5.595351 2.844232 0.000000 6 N 5.931136 5.179601 6.185643 3.081495 1.348542 7 N 7.626783 5.319693 5.638882 4.495574 2.190270 8 N 2.553703 5.260916 7.401914 2.757512 4.375114 9 N 9.342813 12.683437 13.136010 9.004236 10.161618 10 C 7.211564 5.837960 6.160123 4.060432 2.081023 11 C 6.590688 4.012595 5.246200 3.808510 1.344526 12 C 4.083927 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842878 15 C 3.712543 3.806219 5.595038 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262361 17 C 1.713050 6.333833 9.519681 4.973117 5.919714 18 C 2.540641 6.346768 8.770204 4.068424 5.337583 19 C 8.183175 11.567613 12.236950 7.970270 9.162787 20 C 3.979681 7.629906 9.467247 4.744796 6.048231 21 C 4.695255 8.721903 10.824811 6.069000 7.046766 22 C 6.069253 9.946389 11.620124 6.954997 7.955358 23 C 6.759237 10.210645 11.198855 6.757183 7.996306 24 C 6.292594 9.301327 9.893103 5.599190 7.131886 25 C 4.977817 7.982385 8.956503 4.461213 6.108780 26 C 5.260868 2.372478 3.623988 2.357418 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143132 30 C 6.922459 2.342249 3.607705 4.795986 4.704850 31 C 5.602153 1.352677 4.066154 3.684582 3.675064 32 H 7.998875 6.913078 6.802010 4.783997 3.123128 33 H 6.772061 3.405011 5.057125 4.299316 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240119 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447724 7.244472 10.599507 6.036870 6.843450 37 H 4.419113 8.734607 11.356721 6.573232 7.301725 38 H 6.765920 10.809677 12.669703 7.977316 8.806492 39 H 7.118198 9.739921 9.729728 5.785999 7.456234 40 H 4.921999 7.361003 7.945009 3.610131 5.606927 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112088 43 H 7.364169 2.554668 4.507664 5.765397 5.434872 44 H 4.146861 2.310684 6.149815 3.359343 2.072135 45 H 3.494253 3.840522 6.765638 2.719267 2.043479 46 H 4.204415 4.648741 5.471397 2.622321 5.176756 47 H 3.462209 4.386514 6.569989 3.940023 5.954565 48 H 4.608828 3.468037 4.877589 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430678 0.000000 9 N 9.176250 11.265606 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952651 0.000000 11 C 2.201441 1.321496 5.663029 11.335710 2.085602 12 C 2.431676 3.599827 3.369525 10.035449 3.470145 13 C 3.293660 4.409066 2.965409 10.001795 4.286425 14 C 4.606381 5.891157 2.475592 10.044287 5.723928 15 C 5.734106 6.925352 3.169181 10.357333 6.776773 16 C 4.710871 6.426908 1.304377 8.888129 5.981944 17 C 6.029071 8.036074 2.305424 7.756025 7.344844 18 C 5.241611 7.365605 1.377540 6.858436 6.547513 19 C 8.243672 10.390661 6.482214 1.162477 9.104943 20 C 5.630081 7.867027 2.461140 5.389752 6.853881 21 C 6.547275 8.798914 3.730691 4.829849 7.727644 22 C 7.270421 9.521171 4.875024 3.508333 8.343551 23 C 7.190201 9.401436 5.085708 2.591206 8.170249 24 C 6.363283 8.532760 4.248312 3.508909 7.344828 25 C 5.530639 7.726738 2.867737 4.831016 6.645478 26 C 4.018186 4.363531 4.421577 11.335377 4.647611 27 C 4.390463 4.473134 5.177654 11.501116 4.770127 28 C 5.474517 5.047084 6.526913 12.814298 5.615494 29 C 6.166183 5.501409 7.202037 13.905312 6.288117 30 C 5.907773 5.408306 6.683562 13.778332 6.195144 31 C 4.902547 4.858829 5.358723 12.559633 5.424327 32 H 2.100207 2.150286 6.356831 9.657810 1.081900 33 H 3.230217 2.148920 6.155732 12.279039 3.145710 34 H 3.253573 5.037684 1.905907 8.155896 4.394441 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898996 8.925766 3.349424 7.712844 8.199071 37 H 6.919472 9.124917 4.072027 5.633689 8.124208 38 H 8.103784 10.335412 5.833620 3.490921 9.145688 39 H 6.619552 8.676535 4.888203 3.492335 7.480478 40 H 5.115149 7.205552 2.520757 5.645365 6.206585 41 H 4.182009 4.544824 4.920312 10.692506 4.576251 42 H 7.113447 6.226760 8.275373 14.906755 7.112745 43 H 6.704650 6.077842 7.445167 14.691805 6.963974 44 H 3.259577 3.955579 4.080091 10.965192 4.116276 45 H 2.520674 4.186071 2.760388 9.208961 3.749305 46 H 5.634813 6.959331 2.985569 9.629310 6.662746 47 H 6.634124 7.914801 3.468627 10.540037 7.738632 48 H 6.076931 6.932233 4.175814 11.318470 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503242 2.479218 17 C 7.206958 4.782697 4.811630 3.912248 4.669270 18 C 6.669372 4.379723 4.263890 3.667466 4.342959 19 C 10.374371 8.959088 8.918764 8.913598 9.256467 20 C 7.386076 5.359541 5.276007 4.929746 5.473944 21 C 8.379340 6.405366 6.522853 6.142218 6.763195 22 C 9.258791 7.483827 7.588435 7.339777 7.878745 23 C 9.256601 7.670932 7.620008 7.537296 7.927653 24 C 8.367666 6.824712 6.587840 6.593388 6.867914 25 C 7.390040 5.626419 5.332683 5.231828 5.558185 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582617 2.532694 3.619725 3.661322 28 C 4.385299 4.722785 3.806957 4.766754 4.653922 29 C 4.687409 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634221 31 C 3.660690 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855930 3.585419 4.860581 5.904291 34 H 4.396935 2.661719 1.921873 2.470147 3.062151 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125470 5.740527 5.870916 4.948538 5.668864 37 H 8.625140 6.561846 6.816860 6.309134 7.040326 38 H 10.098494 8.346850 8.551298 8.271049 8.857024 39 H 8.614770 7.279886 6.928049 7.069138 7.210638 40 H 6.836904 5.136313 4.614016 4.607216 4.787273 41 H 4.018375 3.823965 2.724617 3.859936 3.813271 42 H 5.519591 6.129934 5.434742 6.172662 6.057206 43 H 4.997034 5.073687 4.697672 5.095517 5.347394 44 H 2.719049 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068602 4.220158 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862957 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719463 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762398 2.485251 3.716594 1.401809 26 C 3.860725 6.240630 5.749226 10.281071 6.755799 27 C 4.868263 7.229990 6.544776 10.512208 7.359941 28 C 6.122604 8.522774 7.897451 11.846480 8.739526 29 C 6.573671 8.983921 8.545633 12.897837 9.538791 30 C 5.869169 8.214632 7.958930 12.719612 9.088175 31 C 4.527883 6.852955 6.606902 11.479988 7.760444 32 H 6.768052 7.946497 7.060647 8.903938 7.156887 33 H 5.721278 7.616429 7.214053 11.287633 8.079035 34 H 2.423391 4.170881 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330359 9.796785 5.699572 36 H 3.489535 1.080632 2.215234 6.603774 2.939254 37 H 4.825946 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183329 5.881618 4.632053 2.674488 3.407300 40 H 3.779781 4.033576 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515035 8.776674 8.662090 13.614938 9.866109 44 H 3.376802 5.133241 5.001464 9.872552 6.121834 45 H 2.554159 3.920936 3.532032 8.118912 4.475625 46 H 2.763857 4.791733 4.182525 8.565541 5.078164 47 H 2.689342 4.480393 4.393029 9.430200 5.579029 48 H 3.434341 5.703697 5.399233 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070194 9.021978 7.912630 6.702623 27 C 8.693324 9.599918 9.351897 8.128941 7.045042 28 C 10.076084 10.982824 10.710405 9.465622 8.406319 29 C 10.839073 11.845463 11.699284 10.509156 9.368503 30 C 10.323070 11.429482 11.446218 10.350760 9.120996 31 C 8.969718 10.100036 10.178275 9.135239 7.873605 32 H 7.940034 8.388815 8.111161 7.339523 6.831167 33 H 9.098712 10.063270 10.119451 9.214412 8.156610 34 H 5.101085 5.995411 5.840150 4.722238 3.528086 35 H 6.800800 8.069984 8.397429 7.540834 6.166302 36 H 2.928286 4.248911 5.272150 5.287065 4.290793 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244163 9.036104 8.656835 7.381810 6.399237 42 H 11.916363 12.911702 12.736607 11.525902 10.407248 43 H 11.054652 12.213265 12.312958 11.263351 10.000948 44 H 7.088675 8.245760 8.555110 7.776965 6.541115 45 H 5.419288 6.517974 6.812293 6.091290 4.901652 46 H 6.433245 7.420240 7.299555 6.144504 4.914661 47 H 6.774054 7.930403 8.086450 7.124107 5.812659 48 H 7.825994 8.928264 8.927694 7.816107 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617071 5.600435 6.418162 7.181298 7.195020 33 H 3.148026 3.671369 4.079970 4.070422 3.593766 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210554 37 H 8.335475 9.140031 10.509826 11.159199 10.518741 38 H 10.049617 10.624911 12.010029 12.843291 12.381202 39 H 8.134105 8.165308 9.447592 10.583590 10.567258 40 H 5.881364 6.107170 7.445985 8.457234 8.301746 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711446 6.135336 5.431459 46 H 3.321363 3.651459 4.732508 5.438057 5.221069 47 H 4.004028 4.723067 5.635206 5.956305 5.402180 48 H 2.662844 3.187458 3.923789 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462263 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025810 4.972410 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850862 8.751702 8.539457 5.213480 5.205135 37 H 9.141965 8.403246 9.278431 5.631149 6.814888 38 H 11.035692 9.149082 10.906094 7.020053 8.938930 39 H 9.429242 7.385687 9.487463 5.010182 8.078582 40 H 7.113773 6.459150 7.565700 2.740069 5.624272 41 H 3.368893 5.262549 4.235249 3.170663 4.520359 42 H 3.389605 7.961236 4.837398 6.929718 6.060476 43 H 2.135752 7.984431 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676935 3.641785 2.557002 45 H 4.104402 4.599009 3.786430 2.555022 3.024791 46 H 4.246083 7.405780 6.244994 2.639542 3.062179 47 H 4.424391 8.587175 6.821982 3.871032 2.512282 48 H 3.062544 7.870452 5.725233 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301642 4.959088 4.305484 0.000000 40 H 4.763461 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801729 10.082864 7.316241 5.416224 42 H 11.087530 12.242328 13.914834 11.558815 9.475821 43 H 9.723426 11.167133 13.133758 11.532065 9.223431 44 H 6.023908 7.103734 9.055115 8.290331 6.096526 45 H 4.826081 5.525919 7.338681 6.660629 4.587093 46 H 5.803140 6.868291 8.444925 6.372326 4.036990 47 H 5.371096 6.958213 8.858573 7.544093 5.157622 48 H 6.700428 8.105739 9.917374 8.081596 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986091 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490519 6.393223 6.056349 4.762133 4.403988 47 H 4.891514 6.870272 5.982079 4.903904 4.822648 48 H 3.550611 5.129078 4.542019 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601205356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000031 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3492 3415. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000130 0.000000645 0.000000113 2 9 0.000000320 0.000001065 0.000000626 3 9 -0.000000327 0.000000500 -0.000000050 4 8 -0.000000158 0.000000032 -0.000000116 5 7 0.000000748 0.000000136 0.000000300 6 7 0.000000703 -0.000000689 0.000000250 7 7 0.000000683 -0.000000336 0.000000395 8 7 -0.000000310 0.000000018 -0.000000024 9 7 -0.000000448 -0.000002030 -0.000001119 10 6 0.000000844 -0.000000809 0.000000505 11 6 0.000000771 -0.000000115 0.000000530 12 6 0.000000418 0.000000143 0.000000431 13 6 0.000000081 0.000000340 0.000000135 14 6 -0.000000159 0.000000653 0.000000161 15 6 -0.000000524 0.000000740 -0.000000100 16 6 -0.000000018 0.000000383 0.000000016 17 6 0.000000051 0.000000146 -0.000000025 18 6 -0.000000035 -0.000000199 -0.000000096 19 6 -0.000000287 -0.000001804 -0.000000842 20 6 -0.000000248 -0.000000503 -0.000000370 21 6 -0.000000111 -0.000000696 -0.000000460 22 6 -0.000000152 -0.000001090 -0.000000513 23 6 -0.000000409 -0.000001259 -0.000000820 24 6 -0.000000486 -0.000001123 -0.000000871 25 6 -0.000000384 -0.000000774 -0.000000509 26 6 0.000000029 0.000000581 0.000000208 27 6 -0.000000168 0.000000443 0.000000061 28 6 -0.000000113 0.000000577 0.000000196 29 6 -0.000000051 0.000001012 0.000000336 30 6 0.000000116 0.000001138 0.000000523 31 6 0.000000184 0.000000889 0.000000514 32 1 0.000000944 -0.000001014 0.000000272 33 1 0.000000883 0.000000195 0.000000774 34 1 -0.000000164 -0.000000115 -0.000000134 35 1 -0.000000016 0.000000858 0.000000331 36 1 -0.000000019 0.000000115 0.000000083 37 1 0.000000042 -0.000000536 -0.000000180 38 1 -0.000000051 -0.000001241 -0.000000512 39 1 -0.000000592 -0.000001308 -0.000000906 40 1 -0.000000496 -0.000000611 -0.000000571 41 1 -0.000000259 0.000000161 -0.000000148 42 1 -0.000000041 0.000001143 0.000000393 43 1 0.000000242 0.000001402 0.000000723 44 1 0.000000586 0.000000407 0.000000560 45 1 0.000000460 0.000000035 0.000000364 46 1 -0.000000697 0.000000538 -0.000000297 47 1 -0.000000684 0.000000976 -0.000000115 48 1 -0.000000568 0.000000984 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 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 0.000000205 RMS 0.000000049 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= 3.91D-11 DEPred=-1.60D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.72033677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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0.00081 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 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.088329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976606 6.695387 2 9 0 -1.994763 10.815129 2.800209 3 9 0 2.387000 9.360156 -0.036054 4 8 0 1.081039 8.426394 4.479610 5 7 0 1.111818 11.204080 5.090519 6 7 0 2.122457 10.931596 5.940770 7 7 0 2.691238 12.623092 4.552818 8 7 0 -0.489713 7.380867 6.490453 9 7 0 3.765516 4.212384 11.970406 10 6 0 3.042671 11.807309 5.578961 11 6 0 1.467943 12.209529 4.271985 12 6 0 -0.110354 10.433926 5.116190 13 6 0 -0.055255 9.193681 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366120 7.118931 3.456151 16 6 0 -1.476020 7.894191 5.808473 17 6 0 -2.183962 7.277353 8.050513 18 6 0 -0.864688 7.031796 7.769186 19 6 0 2.980420 4.692453 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115378 6.360318 10.059258 22 6 0 0.815470 5.786676 10.908697 23 6 0 2.015176 5.282153 10.387291 24 6 0 2.268691 5.360172 9.011600 25 6 0 1.328060 5.933177 8.170882 26 6 0 0.068980 9.646647 2.734865 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299924 9.719925 0.665796 29 6 0 0.336117 10.505733 0.054417 30 6 0 -0.782373 10.869072 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000057 11.862262 6.079861 33 1 0 0.813303 12.606026 3.508343 34 1 0 0.898012 7.979855 5.329453 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733957 7.069998 8.957307 37 1 0 -1.029262 6.767007 10.479612 38 1 0 0.623753 5.734170 11.974945 39 1 0 3.197076 4.969534 8.608860 40 1 0 1.518913 5.987282 7.104950 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459686 10.823449 -0.974739 43 1 0 -1.569164 11.481952 0.371107 44 1 0 -0.941534 11.084417 4.839194 45 1 0 -0.251349 10.109625 6.148704 46 1 0 -0.485224 6.498881 3.638142 47 1 0 -2.260575 6.517135 3.635742 48 1 0 -1.365651 7.427274 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916297 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879129 5.595346 2.844238 0.000000 6 N 5.931138 5.179593 6.185615 3.081489 1.348542 7 N 7.626771 5.319677 5.638887 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375120 9 N 9.342812 12.683437 13.136018 9.004240 10.161633 10 C 7.211562 5.837947 6.160102 4.060438 2.081023 11 C 6.590671 4.012581 5.246217 3.808531 1.344526 12 C 4.083914 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262362 17 C 1.713050 6.333825 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567612 12.236957 7.970273 9.162801 20 C 3.979680 7.629902 9.467250 4.744796 6.048234 21 C 4.695256 8.721881 10.824798 6.068983 7.046730 22 C 6.069254 9.946372 11.620114 6.954984 7.955330 23 C 6.759236 10.210643 11.198861 6.757186 7.996316 24 C 6.292591 9.301342 9.893125 5.599211 7.131934 25 C 4.977814 7.982401 8.956525 4.461237 6.108831 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998878 6.913065 6.801978 4.784000 3.123128 33 H 6.772035 3.404997 5.057168 4.299344 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843440 37 H 4.419115 8.734569 11.356694 6.573200 7.301655 38 H 6.765922 10.809650 12.669685 7.977294 8.806443 39 H 7.118195 9.739948 9.729765 5.786035 7.456312 40 H 4.921994 7.361034 7.945049 3.610182 5.607017 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554667 4.507664 5.765397 5.434862 44 H 4.146839 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840526 6.765635 2.719264 2.043480 46 H 4.204421 4.648745 5.471406 2.622319 5.176759 47 H 3.462221 4.386516 6.569993 3.940022 5.954566 48 H 4.608834 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430692 0.000000 9 N 9.176272 11.265643 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952687 0.000000 11 C 2.201441 1.321495 5.663038 11.335734 2.085602 12 C 2.431677 3.599826 3.369523 10.035450 3.470145 13 C 3.293654 4.409073 2.965409 10.001797 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925360 3.169178 10.357329 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036066 2.305424 7.756023 7.344846 18 C 5.241620 7.365610 1.377539 6.858435 6.547524 19 C 8.243693 10.390695 6.482214 1.162477 9.104977 20 C 5.630093 7.867040 2.461139 5.389751 6.853898 21 C 6.547246 8.798881 3.730686 4.829850 7.727616 22 C 7.270400 9.521149 4.875021 3.508333 8.343532 23 C 7.190220 9.401464 5.085707 2.591207 8.170278 24 C 6.363344 8.532836 4.248315 3.508909 7.344905 25 C 5.530701 7.726810 2.867742 4.831016 6.645553 26 C 4.018170 4.363531 4.421577 11.335380 4.647600 27 C 4.390440 4.473141 5.177656 11.501122 4.770112 28 C 5.474491 5.047085 6.526915 12.814304 5.615473 29 C 6.166159 5.501401 7.202038 13.905317 6.288094 30 C 5.907754 5.408292 6.683562 13.778335 6.195124 31 C 4.902532 4.858818 5.358723 12.559635 5.424311 32 H 2.100207 2.150286 6.356849 9.657856 1.081900 33 H 3.230217 2.148920 6.155739 12.279060 3.145710 34 H 3.253575 5.037705 1.905909 8.155899 4.394454 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898999 8.925756 3.349423 7.712839 8.199072 37 H 6.919409 9.124842 4.072017 5.633691 8.124141 38 H 8.103741 10.335361 5.833615 3.490922 9.145643 39 H 6.619644 8.676652 4.888209 3.492334 7.480595 40 H 5.115254 7.205671 2.520767 5.645366 6.206706 41 H 4.181986 4.544840 4.920315 10.692513 4.576241 42 H 7.113421 6.226750 8.275375 14.906760 7.112720 43 H 6.704633 6.077823 7.445167 14.691807 6.963952 44 H 3.259580 3.955573 4.080083 10.965188 4.116275 45 H 2.520680 4.186070 2.760386 9.208957 3.749308 46 H 5.634808 6.959346 2.985565 9.629304 6.662750 47 H 6.634123 7.914808 3.468625 10.540033 7.738635 48 H 6.076921 6.932238 4.175811 11.318465 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912248 4.669275 18 C 6.669371 4.379714 4.263888 3.667465 4.342960 19 C 10.374393 8.959088 8.918765 8.913598 9.256464 20 C 7.386081 5.359534 5.276005 4.929745 5.473944 21 C 8.379302 6.405328 6.522833 6.142212 6.763200 22 C 9.258764 7.483797 7.588419 7.339772 7.878749 23 C 9.256618 7.670929 7.620008 7.537296 7.927649 24 C 8.367726 6.824738 6.587858 6.593392 6.867904 25 C 7.390099 5.626448 5.332703 5.231833 5.558175 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634225 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125453 5.740513 5.870912 4.948538 5.668870 37 H 8.625063 6.561782 6.816824 6.309122 7.040336 38 H 10.098441 8.346804 8.551273 8.271041 8.857031 39 H 8.614866 7.279932 6.928080 7.069146 7.210623 40 H 6.837006 5.136373 4.614057 4.607226 4.787253 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719615 9.088174 31 C 4.527882 6.852950 6.606898 11.479989 7.760442 32 H 6.768062 7.946506 7.060663 8.903982 7.156910 33 H 5.721275 7.616407 7.214047 11.287650 8.079036 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776669 8.662087 13.614940 9.866106 44 H 3.376791 5.133218 5.001449 9.872547 6.121821 45 H 2.554158 3.920923 3.532022 8.118906 4.475615 46 H 2.763857 4.791738 4.182526 8.565535 5.078162 47 H 2.689344 4.480403 4.393033 9.430197 5.579031 48 H 3.434342 5.703702 5.399234 10.233814 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070180 9.021980 7.912648 6.702643 27 C 8.693309 9.599906 9.351900 8.128961 7.045064 28 C 10.076069 10.982812 10.710409 9.465643 8.406340 29 C 10.839057 11.845450 11.699287 10.509175 9.368523 30 C 10.323052 11.429467 11.446219 10.350778 9.121014 31 C 8.969698 10.100021 10.178275 9.135255 7.873622 32 H 7.940012 8.388802 8.111199 7.339612 6.831251 33 H 9.098670 10.063239 10.119463 9.214466 8.156663 34 H 5.101070 5.995399 5.840152 4.722256 3.528108 35 H 6.800793 8.069979 8.397428 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244150 9.036093 8.656840 7.381832 6.399260 42 H 11.916347 12.911689 12.736610 11.525921 10.407267 43 H 11.054633 12.213249 12.312958 11.263367 10.000965 44 H 7.088632 8.245725 8.555102 7.776984 6.541136 45 H 5.419246 6.517939 6.812286 6.091312 4.901679 46 H 6.433251 7.420244 7.299551 6.144490 4.914646 47 H 6.774070 7.930416 8.086448 7.124090 5.812641 48 H 7.825998 8.928266 8.927690 7.816098 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418133 7.181268 7.194995 33 H 3.148048 3.671406 4.080007 4.070447 3.593776 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335441 9.140001 10.509796 11.159168 10.518707 38 H 10.049593 10.624890 12.010008 12.843268 12.381177 39 H 8.134137 8.165343 9.447627 10.583623 10.567289 40 H 5.881404 6.107212 7.446025 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751711 8.539430 5.213479 5.205135 37 H 9.141929 8.403183 9.278350 5.631121 6.814874 38 H 11.035666 9.149041 10.906038 7.020034 8.938921 39 H 9.429272 7.385818 9.487552 5.010213 8.078591 40 H 7.113808 6.459278 7.565794 2.740120 5.624283 41 H 3.368892 5.262531 4.235291 3.170664 4.520359 42 H 3.389605 7.961202 4.837422 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552621 4.572643 44 H 2.806451 5.153991 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405781 6.245017 2.639537 3.062179 47 H 4.424393 8.587177 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801702 10.082845 7.316279 5.416270 42 H 11.087528 12.242297 13.914812 11.558849 9.475856 43 H 9.723420 11.167097 13.133732 11.532095 9.223463 44 H 6.023885 7.103663 9.055064 8.290371 6.096576 45 H 4.826067 5.525849 7.338630 6.660671 4.587151 46 H 5.803145 6.868303 8.444933 6.372305 4.036962 47 H 5.371108 6.958241 8.858594 7.544066 5.157585 48 H 6.700434 8.105744 9.917378 8.081583 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056355 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129083 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599079647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000033 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2755 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1280 221. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000030 0.000000550 0.000000345 2 9 0.000000316 0.000001061 0.000000653 3 9 -0.000000308 0.000000475 -0.000000044 4 8 -0.000000078 -0.000000053 -0.000000057 5 7 0.000000563 -0.000000475 0.000000610 6 7 0.000000491 -0.000000298 0.000000179 7 7 0.000001310 -0.000000437 0.000000626 8 7 -0.000000097 0.000000010 -0.000000199 9 7 -0.000000534 -0.000001991 -0.000001190 10 6 0.000000789 -0.000000635 0.000000206 11 6 0.000000752 -0.000000096 0.000000646 12 6 0.000000508 0.000000248 0.000000357 13 6 -0.000000014 0.000000340 0.000000184 14 6 -0.000000127 0.000000600 0.000000065 15 6 -0.000000561 0.000000834 -0.000000085 16 6 -0.000000120 0.000000338 0.000000176 17 6 -0.000000152 0.000000141 0.000000070 18 6 -0.000000248 0.000000003 -0.000000320 19 6 -0.000000138 -0.000001847 -0.000000730 20 6 -0.000000195 -0.000000562 -0.000000348 21 6 -0.000000101 -0.000000744 -0.000000281 22 6 -0.000000357 -0.000001054 -0.000000518 23 6 -0.000000379 -0.000001296 -0.000000788 24 6 -0.000000380 -0.000001107 -0.000000858 25 6 -0.000000434 -0.000000673 -0.000000653 26 6 -0.000000010 0.000000543 0.000000256 27 6 -0.000000122 0.000000397 0.000000061 28 6 -0.000000211 0.000000690 0.000000049 29 6 -0.000000008 0.000000959 0.000000384 30 6 0.000000154 0.000001113 0.000000553 31 6 0.000000128 0.000000939 0.000000417 32 1 0.000000851 -0.000001025 0.000000235 33 1 0.000000758 0.000000299 0.000000583 34 1 -0.000000130 -0.000000123 -0.000000168 35 1 -0.000000020 0.000000894 0.000000320 36 1 -0.000000035 0.000000143 -0.000000034 37 1 0.000000062 -0.000000631 -0.000000195 38 1 -0.000000072 -0.000001295 -0.000000522 39 1 -0.000000527 -0.000001274 -0.000000928 40 1 -0.000000440 -0.000000573 -0.000000557 41 1 -0.000000247 0.000000133 -0.000000109 42 1 -0.000000051 0.000001137 0.000000419 43 1 0.000000254 0.000001397 0.000000720 44 1 0.000000566 0.000000451 0.000000617 45 1 0.000000461 0.000000003 0.000000301 46 1 -0.000000661 0.000000534 -0.000000279 47 1 -0.000000670 0.000000979 -0.000000113 48 1 -0.000000565 0.000000975 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 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 0.000000261 RMS 0.000000066 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= -5.28D-11 DEPred=-2.09D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.63542641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.775646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976601 6.695389 2 9 0 -1.994764 10.815140 2.800210 3 9 0 2.386981 9.360131 -0.036064 4 8 0 1.081032 8.426397 4.479609 5 7 0 1.111833 11.204072 5.090520 6 7 0 2.122452 10.931591 5.940795 7 7 0 2.691288 12.623042 4.552811 8 7 0 -0.489717 7.380881 6.490458 9 7 0 3.765533 4.212412 11.970406 10 6 0 3.042688 11.807279 5.578981 11 6 0 1.467990 12.209495 4.271968 12 6 0 -0.110350 10.433936 5.116185 13 6 0 -0.055260 9.193687 4.184244 14 6 0 -1.352902 8.342850 4.379040 15 6 0 -1.366140 7.118945 3.456155 16 6 0 -1.476026 7.894202 5.808479 17 6 0 -2.183969 7.277344 8.050513 18 6 0 -0.864693 7.031798 7.769188 19 6 0 2.980433 4.692476 11.260118 20 6 0 0.122878 6.437201 8.679386 21 6 0 -0.115411 6.360248 10.059249 22 6 0 0.815440 5.786612 10.908687 23 6 0 2.015185 5.282168 10.387290 24 6 0 2.268731 5.360261 9.011609 25 6 0 1.328094 5.933258 8.170892 26 6 0 0.068973 9.646647 2.734862 27 6 0 1.185368 9.289429 1.978294 28 6 0 1.299909 9.719909 0.665789 29 6 0 0.336105 10.505722 0.054410 30 6 0 -0.782379 10.869070 0.796876 31 6 0 -0.895022 10.438606 2.108454 32 1 0 4.000066 11.862227 6.079896 33 1 0 0.813371 12.605985 3.508304 34 1 0 0.898005 7.979861 5.329454 35 1 0 -2.211517 8.977312 4.142475 36 1 0 -2.733967 7.069983 8.957303 37 1 0 -1.029327 6.766871 10.479598 38 1 0 0.623696 5.734048 11.974927 39 1 0 3.197145 4.969685 8.608876 40 1 0 1.518975 5.987418 7.104968 41 1 0 1.958293 8.675417 2.423410 42 1 0 0.459672 10.823433 -0.974747 43 1 0 -1.569169 11.481954 0.371104 44 1 0 -0.941521 11.084436 4.839185 45 1 0 -0.251354 10.109639 6.148700 46 1 0 -0.485244 6.498891 3.638140 47 1 0 -2.260595 6.517152 3.635752 48 1 0 -1.365676 7.427288 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916311 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441380 3.879140 5.595354 2.844229 0.000000 6 N 5.931138 5.179604 6.185653 3.081496 1.348542 7 N 7.626790 5.319699 5.638880 4.495566 2.190271 8 N 2.553703 5.260916 7.401913 2.757512 4.375109 9 N 9.342814 12.683435 13.136009 9.004235 10.161608 10 C 7.211567 5.837965 6.160131 4.060428 2.081023 11 C 6.590697 4.012600 5.246195 3.808501 1.344526 12 C 4.083934 3.009996 5.825409 2.419676 1.444818 13 C 4.031227 2.882071 4.878857 1.402546 2.495012 14 C 2.845494 3.002817 5.874924 2.437443 3.842878 15 C 3.712539 3.806218 5.595036 2.957286 5.049729 16 C 1.734629 4.225003 7.157545 2.930472 4.262361 17 C 1.713049 6.333837 9.519680 4.973118 5.919718 18 C 2.540641 6.346769 8.770204 4.068425 5.337582 19 C 8.183176 11.567612 12.236948 7.970269 9.162778 20 C 3.979681 7.629906 9.467246 4.744795 6.048227 21 C 4.695255 8.721908 10.824815 6.069006 7.046775 22 C 6.069252 9.946394 11.620127 6.955002 7.955363 23 C 6.759238 10.210644 11.198854 6.757182 7.996297 24 C 6.292595 9.301322 9.893095 5.599183 7.131865 25 C 4.977818 7.982380 8.956496 4.461205 6.108759 26 C 5.260870 2.372478 3.623988 2.357418 3.010357 27 C 6.418400 3.621682 2.346596 2.648072 3.654752 28 C 7.588171 4.075556 1.343042 4.033151 4.670798 29 C 7.835369 3.614983 2.350884 4.945795 5.143135 30 C 6.922461 2.342249 3.607705 4.795986 4.704853 31 C 5.602156 1.352677 4.066154 3.684582 3.675067 32 H 7.998876 6.913083 6.802022 4.783995 3.123128 33 H 6.772073 3.405017 5.057111 4.299306 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240115 35 H 2.843549 2.286104 6.225185 3.355301 4.111193 36 H 2.447724 7.244475 10.599506 6.036871 6.843455 37 H 4.419112 8.734618 11.356730 6.573242 7.301745 38 H 6.765919 10.809684 12.669710 7.977323 8.806504 39 H 7.118200 9.739911 9.729716 5.785987 7.456202 40 H 4.922001 7.360992 7.944996 3.610114 5.606893 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869068 4.502735 2.595553 5.990148 6.112091 43 H 7.364172 2.554668 4.507664 5.765397 5.434876 44 H 4.146873 2.310684 6.149813 3.359343 2.072135 45 H 3.494260 3.840520 6.765639 2.719268 2.043479 46 H 4.204411 4.648740 5.471393 2.622321 5.176754 47 H 3.462202 4.386514 6.569987 3.940023 5.954565 48 H 4.608824 3.468035 4.877587 3.358114 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442195 6.430671 0.000000 9 N 9.176235 11.265585 7.627331 0.000000 10 C 1.320823 1.357194 5.735999 9.952629 0.000000 11 C 2.201441 1.321496 5.663024 11.335696 2.085602 12 C 2.431676 3.599827 3.369524 10.035446 3.470145 13 C 3.293662 4.409064 2.965408 10.001794 4.286425 14 C 4.606381 5.891155 2.475593 10.044288 5.723927 15 C 5.734107 6.925349 3.169183 10.357338 6.776772 16 C 4.710869 6.426907 1.304377 8.888130 5.981941 17 C 6.029071 8.036077 2.305424 7.756026 7.344844 18 C 5.241606 7.365601 1.377540 6.858437 6.547507 19 C 8.243658 10.390642 6.482215 1.162477 9.104923 20 C 5.630073 7.867018 2.461140 5.389753 6.853871 21 C 6.547280 8.798921 3.730692 4.829850 7.727648 22 C 7.270423 9.521173 4.875026 3.508333 8.343551 23 C 7.190188 9.401420 5.085708 2.591207 8.170231 24 C 6.363256 8.532727 4.248311 3.508910 7.344794 25 C 5.530612 7.726708 2.867735 4.831017 6.645446 26 C 4.018191 4.363531 4.421576 11.335376 4.647615 27 C 4.390471 4.473132 5.177653 11.501115 4.770132 28 C 5.474527 5.047085 6.526913 12.814296 5.615501 29 C 6.166192 5.501413 7.202036 13.905311 6.288126 30 C 5.907780 5.408312 6.683562 13.778330 6.195152 31 C 4.902552 4.858833 5.358723 12.559632 5.424333 32 H 2.100207 2.150286 6.356821 9.657783 1.081900 33 H 3.230216 2.148920 6.155729 12.279027 3.145710 34 H 3.253570 5.037675 1.905907 8.155895 4.394435 35 H 5.082957 6.123498 3.320574 10.941019 6.138317 36 H 6.898996 8.925772 3.349424 7.712846 8.199072 37 H 6.919490 9.124939 4.072029 5.633690 8.124227 38 H 8.103794 10.335423 5.833622 3.490922 9.145698 39 H 6.619513 8.676488 4.888201 3.492336 7.480429 40 H 5.115108 7.205507 2.520755 5.645366 6.206539 41 H 4.182017 4.544819 4.920311 10.692505 4.576254 42 H 7.113456 6.226765 8.275373 14.906753 7.112755 43 H 6.704657 6.077849 7.445167 14.691803 6.963982 44 H 3.259576 3.955581 4.080092 10.965190 4.116276 45 H 2.520671 4.186072 2.760387 9.208960 3.749303 46 H 5.634814 6.959325 2.985572 9.629317 6.662743 47 H 6.634124 7.914799 3.468629 10.540043 7.738631 48 H 6.076934 6.932231 4.175816 11.318475 6.976697 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379805 1.552342 0.000000 14 C 4.787467 2.541645 1.563888 0.000000 15 C 5.883158 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965567 2.519003 1.503243 2.479218 17 C 7.206964 4.782703 4.811633 3.912248 4.669267 18 C 6.669371 4.379726 4.263891 3.667466 4.342959 19 C 10.374358 8.959085 8.918763 8.913599 9.256472 20 C 7.386071 5.359541 5.276007 4.929746 5.473946 21 C 8.379349 6.405376 6.522858 6.142220 6.763194 22 C 9.258796 7.483835 7.588440 7.339778 7.878746 23 C 9.256590 7.670929 7.620007 7.537297 7.927656 24 C 8.367640 6.824701 6.587834 6.593388 6.867920 25 C 7.390016 5.626407 5.332676 5.231827 5.558191 26 C 3.299717 2.514494 1.523586 2.534746 2.994844 27 C 3.723923 3.582617 2.532694 3.619725 3.661320 28 C 4.385296 4.722785 3.806957 4.766753 4.653921 29 C 4.687408 5.081933 4.350877 5.121834 5.093110 30 C 4.351686 4.392881 3.848360 4.420315 4.634219 31 C 3.660692 3.108404 2.562016 3.123685 3.613641 32 H 3.130592 4.456936 5.211552 6.628212 7.627510 33 H 1.081163 2.855931 3.585414 4.860580 5.904287 34 H 4.396927 2.661719 1.921872 2.470148 3.062152 35 H 4.899240 2.735831 2.167489 1.093492 2.153886 36 H 8.125478 5.740534 5.870918 4.948537 5.668860 37 H 8.625163 6.561866 6.816871 6.309137 7.040323 38 H 10.098507 8.346862 8.551306 8.271051 8.857023 39 H 8.614732 7.279867 6.928038 7.069136 7.210646 40 H 6.836866 5.136290 4.614001 4.607214 4.787283 41 H 4.018367 3.823966 2.724617 3.859936 3.813269 42 H 5.519591 6.129934 5.434742 6.172662 6.057204 43 H 4.997038 5.073686 4.697672 5.095518 5.347393 44 H 2.719051 1.091203 2.188455 2.810207 4.221160 45 H 3.299646 1.091392 2.176351 2.732516 4.175739 46 H 6.068596 4.220159 2.782991 2.168397 1.092503 47 H 6.834464 4.707062 3.511152 2.170152 1.092914 48 H 5.862955 4.236868 2.827200 2.173511 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735079 6.607129 5.695965 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719463 3.025726 2.501356 3.715885 1.402401 22 C 5.975356 4.403169 3.772239 2.451088 2.423364 23 C 6.322720 5.203282 4.267242 1.428730 2.798546 24 C 5.541128 4.942211 3.762445 2.451172 2.423810 25 C 4.158051 3.762399 2.485251 3.716595 1.401809 26 C 3.860726 6.240632 5.749226 10.281070 6.755798 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846478 8.739526 29 C 6.573671 8.983922 8.545634 12.897836 9.538791 30 C 5.869170 8.214634 7.958930 12.719611 9.088175 31 C 4.527884 6.852957 6.606903 11.479987 7.760445 32 H 6.768048 7.946494 7.060639 8.903914 7.156874 33 H 5.721280 7.616438 7.214055 11.287622 8.079032 34 H 2.423391 4.170882 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330359 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603776 2.939254 37 H 4.825948 2.737560 2.728299 4.581540 2.162643 38 H 6.862957 5.066140 4.646256 2.673955 3.406734 39 H 6.183328 5.881620 4.632053 2.674489 3.407300 40 H 3.779780 4.033579 2.685850 4.591079 2.151785 41 H 4.885031 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050816 9.622205 13.915272 10.609182 43 H 6.515035 8.776677 8.662091 13.614937 9.866109 44 H 3.376806 5.133250 5.001469 9.872551 6.121837 45 H 2.554160 3.920943 3.532035 8.118910 4.475626 46 H 2.763857 4.791731 4.182526 8.565547 5.078166 47 H 2.689341 4.480388 4.393028 9.430205 5.579030 48 H 3.434341 5.703694 5.399233 10.233823 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427496 1.401029 0.000000 25 C 2.414937 2.789237 2.410069 1.385615 0.000000 26 C 8.030010 9.070199 9.021977 7.912623 6.702616 27 C 8.693329 9.599921 9.351895 8.128934 7.045035 28 C 10.076088 10.982828 10.710404 9.465615 8.406313 29 C 10.839078 11.845467 11.699283 10.509150 9.368497 30 C 10.323076 11.429486 11.446217 10.350754 9.120990 31 C 8.969723 10.100041 10.178275 9.135232 7.873598 32 H 7.940036 8.388812 8.111139 7.339484 6.831132 33 H 9.098722 10.063276 10.119442 9.214389 8.156589 34 H 5.101090 5.995415 5.840149 4.722231 3.528077 35 H 6.800801 8.069985 8.397429 7.540832 6.166300 36 H 2.928283 4.248909 5.272152 5.287068 4.290796 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244167 9.036107 8.656833 7.381802 6.399229 42 H 11.916367 12.911706 12.736606 11.525895 10.407242 43 H 11.054657 12.213269 12.312958 11.263345 10.000943 44 H 7.088687 8.245769 8.555109 7.776955 6.541105 45 H 5.419300 6.517982 6.812292 6.091279 4.901640 46 H 6.433245 7.420241 7.299560 6.144512 4.914669 47 H 6.774050 7.930401 8.086454 7.124116 5.812669 48 H 7.825994 8.928265 8.927698 7.816113 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617076 5.600443 6.418172 7.181309 7.195030 33 H 3.148019 3.671357 4.079958 4.070414 3.593764 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762249 4.039792 4.996890 5.053582 4.100515 36 H 7.294823 8.306244 9.593929 10.024527 9.210556 37 H 8.335485 9.140041 10.509835 11.159209 10.518752 38 H 10.049624 10.624918 12.010036 12.843298 12.381209 39 H 8.134094 8.165296 9.447580 10.583579 10.567247 40 H 5.881351 6.107156 7.445973 8.457222 8.301734 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929825 4.986111 4.051169 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321361 3.651456 4.732505 5.438053 5.221067 47 H 4.004027 4.723065 5.635204 5.956304 5.402179 48 H 2.662843 3.187457 3.923788 4.232177 3.844636 31 32 33 34 35 31 C 0.000000 32 H 6.462270 0.000000 33 H 3.094466 4.161885 0.000000 34 H 4.431163 5.025804 4.972401 0.000000 35 H 2.829449 7.117591 4.766486 3.474616 0.000000 36 H 7.850864 8.751701 8.539468 5.213481 5.205135 37 H 9.141976 8.403263 9.278455 5.631158 6.814892 38 H 11.035699 9.149090 10.906108 7.020059 8.938932 39 H 9.429232 7.385632 9.487429 5.010171 8.078579 40 H 7.113761 6.459099 7.565666 2.740052 5.624269 41 H 3.368893 5.262555 4.235235 3.170663 4.520358 42 H 3.389605 7.961248 4.837390 6.929718 6.060477 43 H 2.135752 7.984441 4.096580 6.552621 4.572645 44 H 2.806448 5.153990 2.676939 3.641786 2.557004 45 H 4.104401 4.599008 3.786432 2.555023 3.024788 46 H 4.246081 7.405778 6.244986 2.639544 3.062179 47 H 4.424390 8.587174 6.821980 3.871034 2.512283 48 H 3.062542 7.870455 5.725227 3.737053 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305440 0.000000 38 H 4.707938 2.456668 0.000000 39 H 6.301646 4.959088 4.305484 0.000000 40 H 4.763466 4.299944 4.958046 2.472605 0.000000 41 H 8.202833 8.801738 10.082870 7.316228 5.416209 42 H 11.087531 12.242338 13.914841 11.558804 9.475809 43 H 9.723429 11.167143 13.133765 11.532055 9.223420 44 H 6.023918 7.103755 9.055130 8.290315 6.096508 45 H 4.826088 5.525941 7.338695 6.660612 4.587071 46 H 5.803136 6.868288 8.444924 6.372337 4.037003 47 H 5.371090 6.958205 8.858568 7.544107 5.157638 48 H 6.700424 8.105737 9.917374 8.081604 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986090 4.529427 0.000000 45 H 4.562600 7.194342 6.082803 1.772396 0.000000 46 H 3.490516 6.393220 6.056346 4.762134 4.403988 47 H 4.891513 6.870270 5.982078 4.903906 4.822647 48 H 3.550611 5.129076 4.542016 4.412052 4.736131 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602275213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000039 -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000652 0.000000066 2 9 0.000000295 0.000001074 0.000000637 3 9 -0.000000341 0.000000510 -0.000000044 4 8 -0.000000175 0.000000037 -0.000000138 5 7 0.000000709 0.000000303 0.000000171 6 7 0.000000870 -0.000000828 0.000000375 7 7 0.000000447 -0.000000418 0.000000403 8 7 -0.000000359 0.000000055 -0.000000045 9 7 -0.000000404 -0.000002056 -0.000001080 10 6 0.000000873 -0.000000764 0.000000502 11 6 0.000000900 0.000000003 0.000000442 12 6 0.000000338 0.000000065 0.000000444 13 6 0.000000117 0.000000298 0.000000131 14 6 -0.000000171 0.000000663 0.000000194 15 6 -0.000000508 0.000000719 -0.000000103 16 6 -0.000000001 0.000000423 -0.000000094 17 6 0.000000059 0.000000169 -0.000000023 18 6 -0.000000030 -0.000000281 0.000000029 19 6 -0.000000468 -0.000001706 -0.000001001 20 6 -0.000000217 -0.000000515 -0.000000318 21 6 -0.000000078 -0.000000698 -0.000000520 22 6 -0.000000045 -0.000001124 -0.000000543 23 6 -0.000000398 -0.000001263 -0.000000797 24 6 -0.000000507 -0.000001137 -0.000000796 25 6 -0.000000387 -0.000000794 -0.000000441 26 6 0.000000044 0.000000591 0.000000214 27 6 -0.000000169 0.000000457 0.000000045 28 6 -0.000000103 0.000000557 0.000000226 29 6 -0.000000052 0.000001017 0.000000333 30 6 0.000000123 0.000001145 0.000000487 31 6 0.000000209 0.000000872 0.000000533 32 1 0.000000926 -0.000001022 0.000000275 33 1 0.000000910 0.000000151 0.000000834 34 1 -0.000000173 -0.000000095 -0.000000140 35 1 -0.000000016 0.000000851 0.000000337 36 1 -0.000000002 0.000000108 0.000000098 37 1 0.000000039 -0.000000516 -0.000000174 38 1 -0.000000040 -0.000001232 -0.000000525 39 1 -0.000000614 -0.000001315 -0.000000894 40 1 -0.000000504 -0.000000623 -0.000000587 41 1 -0.000000259 0.000000167 -0.000000154 42 1 -0.000000040 0.000001142 0.000000395 43 1 0.000000237 0.000001404 0.000000726 44 1 0.000000587 0.000000413 0.000000539 45 1 0.000000455 0.000000041 0.000000407 46 1 -0.000000706 0.000000538 -0.000000304 47 1 -0.000000686 0.000000977 -0.000000115 48 1 -0.000000568 0.000000986 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 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 0.000000345 RMS 0.000000076 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= 1.36D-11 DEPred=-3.78D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.16800512D-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: 0.46301 0.53699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 -0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 -0.00000 0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 -0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 -0.00000 0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 0.00000 2.12160 A11 2.15156 0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 0.00000 2.14397 A41 2.15638 0.00000 -0.00000 0.00000 -0.00000 2.15638 A42 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A49 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 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 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09002 -0.00000 -0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 0.00000 2.09168 A66 2.10019 0.00000 -0.00000 0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 -0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 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-3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.613129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976604 6.695388 2 9 0 -1.994763 10.815134 2.800210 3 9 0 2.386991 9.360144 -0.036059 4 8 0 1.081036 8.426396 4.479610 5 7 0 1.111825 11.204077 5.090519 6 7 0 2.122455 10.931594 5.940780 7 7 0 2.691260 12.623070 4.552814 8 7 0 -0.489715 7.380874 6.490456 9 7 0 3.765523 4.212395 11.970406 10 6 0 3.042679 11.807297 5.578969 11 6 0 1.467964 12.209514 4.271976 12 6 0 -0.110352 10.433931 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366129 7.118937 3.456153 16 6 0 -1.476022 7.894196 5.808476 17 6 0 -2.183965 7.277350 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980426 4.692462 11.260118 20 6 0 0.122879 6.437198 8.679386 21 6 0 -0.115394 6.360285 10.059254 22 6 0 0.815455 5.786646 10.908693 23 6 0 2.015180 5.282159 10.387291 24 6 0 2.268709 5.360213 9.011604 25 6 0 1.328076 5.933215 8.170887 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665792 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869071 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000061 11.862247 6.079876 33 1 0 0.813333 12.606008 3.508325 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211514 8.977302 4.142470 36 1 0 -2.733961 7.069992 8.957306 37 1 0 -1.029293 6.766943 10.479606 38 1 0 0.623726 5.734112 11.974937 39 1 0 3.197108 4.969604 8.608868 40 1 0 1.518942 5.987345 7.104959 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459679 10.823441 -0.974743 43 1 0 -1.569166 11.481952 0.371105 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251351 10.109632 6.148702 46 1 0 -0.485233 6.498886 3.638142 47 1 0 -2.260584 6.517143 3.635747 48 1 0 -1.365662 7.427280 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441371 3.879134 5.595349 2.844234 0.000000 6 N 5.931138 5.179598 6.185632 3.081492 1.348542 7 N 7.626779 5.319687 5.638884 4.495582 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375116 9 N 9.342813 12.683437 13.136014 9.004238 10.161623 10 C 7.211564 5.837955 6.160115 4.060434 2.081023 11 C 6.590682 4.012590 5.246207 3.808518 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770205 4.068424 5.337583 19 C 8.183175 11.567613 12.236954 7.970272 9.162792 20 C 3.979681 7.629904 9.467248 4.744796 6.048232 21 C 4.695256 8.721894 10.824806 6.068994 7.046752 22 C 6.069253 9.946382 11.620121 6.954993 7.955347 23 C 6.759236 10.210644 11.198858 6.757185 7.996309 24 C 6.292593 9.301333 9.893111 5.599198 7.131903 25 C 4.977816 7.982391 8.956512 4.461223 6.108799 26 C 5.260866 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607704 4.795986 4.704846 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998877 6.913073 6.801997 4.783998 3.123128 33 H 6.772052 3.405006 5.057142 4.299327 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843447 37 H 4.419113 8.734592 11.356711 6.573220 7.301698 38 H 6.765921 10.809666 12.669697 7.977308 8.806473 39 H 7.118197 9.739931 9.729742 5.786013 7.456262 40 H 4.921997 7.361014 7.945024 3.610150 5.606960 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146854 2.310684 6.149816 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471400 2.622320 5.176757 47 H 3.462213 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877590 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430683 0.000000 9 N 9.176258 11.265619 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952663 0.000000 11 C 2.201441 1.321495 5.663032 11.335719 2.085602 12 C 2.431676 3.599826 3.369523 10.035449 3.470145 13 C 3.293658 4.409069 2.965409 10.001796 4.286424 14 C 4.606381 5.891158 2.475592 10.044288 5.723929 15 C 5.734104 6.925355 3.169180 10.357333 6.776773 16 C 4.710874 6.426910 1.304377 8.888130 5.981947 17 C 6.029074 8.036072 2.305424 7.756025 7.344846 18 C 5.241615 7.365607 1.377539 6.858436 6.547517 19 C 8.243679 10.390673 6.482215 1.162477 9.104955 20 C 5.630085 7.867031 2.461140 5.389752 6.853887 21 C 6.547264 8.798901 3.730689 4.829850 7.727633 22 C 7.270413 9.521163 4.875023 3.508333 8.343543 23 C 7.190207 9.401446 5.085708 2.591207 8.170259 24 C 6.363305 8.532787 4.248313 3.508910 7.344856 25 C 5.530661 7.726764 2.867739 4.831017 6.645505 26 C 4.018179 4.363531 4.421577 11.335379 4.647607 27 C 4.390454 4.473137 5.177655 11.501119 4.770121 28 C 5.474507 5.047085 6.526914 12.814301 5.615486 29 C 6.166174 5.501406 7.202037 13.905315 6.288108 30 C 5.907765 5.408301 6.683562 13.778333 6.195136 31 C 4.902541 4.858825 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356837 9.657826 1.081900 33 H 3.230217 2.148920 6.155734 12.279047 3.145710 34 H 3.253573 5.037692 1.905908 8.155898 4.394446 35 H 5.082958 6.123495 3.320574 10.941019 6.138318 36 H 6.898998 8.925763 3.349423 7.712843 8.199072 37 H 6.919449 9.124889 4.072023 5.633690 8.124183 38 H 8.103768 10.335393 5.833618 3.490922 9.145671 39 H 6.619585 8.676578 4.888206 3.492335 7.480520 40 H 5.115187 7.205596 2.520761 5.645366 6.206630 41 H 4.182000 4.544831 4.920313 10.692510 4.576247 42 H 7.113437 6.226757 8.275374 14.906758 7.112735 43 H 6.704643 6.077834 7.445167 14.691806 6.963965 44 H 3.259578 3.955577 4.080087 10.965190 4.116275 45 H 2.520676 4.186071 2.760387 9.208959 3.749306 46 H 5.634810 6.959337 2.985569 9.629310 6.662747 47 H 6.634123 7.914804 3.468627 10.540037 7.738633 48 H 6.076927 6.932235 4.175813 11.318470 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206954 4.782692 4.811629 3.912248 4.669272 18 C 6.669371 4.379720 4.263889 3.667466 4.342960 19 C 10.374379 8.959088 8.918764 8.913599 9.256467 20 C 7.386077 5.359538 5.276006 4.929746 5.473945 21 C 8.379325 6.405351 6.522845 6.142216 6.763197 22 C 9.258780 7.483816 7.588429 7.339775 7.878747 23 C 9.256607 7.670930 7.620008 7.537296 7.927652 24 C 8.367688 6.824721 6.587847 6.593390 6.867911 25 C 7.390061 5.626429 5.332691 5.231830 5.558182 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582616 2.532694 3.619726 3.661323 28 C 4.385305 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351681 4.392881 3.848360 4.420316 4.634222 31 C 3.660688 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081162 2.855930 3.585424 4.860583 5.904297 34 H 4.396942 2.661719 1.921873 2.470147 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740522 5.870915 4.948538 5.668866 37 H 8.625111 6.561822 6.816846 6.309129 7.040330 38 H 10.098474 8.346832 8.551289 8.271046 8.857027 39 H 8.614805 7.279902 6.928061 7.069141 7.210633 40 H 6.836942 5.136335 4.614031 4.607220 4.787266 41 H 4.018384 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732519 4.175740 46 H 6.068608 4.220159 2.782993 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281073 6.755798 27 C 4.868264 7.229990 6.544777 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897840 9.538791 30 C 5.869169 8.214630 7.958929 12.719614 9.088174 31 C 4.527883 6.852953 6.606900 11.479989 7.760444 32 H 6.768056 7.946501 7.060654 8.903954 7.156895 33 H 5.721277 7.616421 7.214051 11.287639 8.079035 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939252 37 H 4.825942 2.737566 2.728298 4.581541 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622205 13.915275 10.609183 43 H 6.515034 8.776672 8.662089 13.614939 9.866108 44 H 3.376798 5.133233 5.001458 9.872550 6.121829 45 H 2.554159 3.920932 3.532028 8.118909 4.475620 46 H 2.763857 4.791735 4.182526 8.565540 5.078164 47 H 2.689343 4.480396 4.393031 9.430200 5.579030 48 H 3.434342 5.703698 5.399233 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021979 7.912637 6.702631 27 C 8.693318 9.599913 9.351899 8.128949 7.045051 28 C 10.076078 10.982820 10.710407 9.465630 8.406328 29 C 10.839067 11.845458 11.699286 10.509164 9.368511 30 C 10.323063 11.429476 11.446219 10.350767 9.121003 31 C 8.969710 10.100030 10.178275 9.135245 7.873611 32 H 7.940026 8.388810 8.111174 7.339555 6.831198 33 H 9.098696 10.063257 10.119455 9.214432 8.156630 34 H 5.101080 5.995407 5.840151 4.722245 3.528094 35 H 6.800797 8.069982 8.397429 7.540836 6.166304 36 H 2.928288 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036100 8.656837 7.381819 6.399246 42 H 11.916357 12.911697 12.736608 11.525909 10.407255 43 H 11.054644 12.213259 12.312958 11.263357 10.000955 44 H 7.088658 8.245746 8.555106 7.776971 6.541122 45 H 5.419272 6.517960 6.812290 6.091297 4.901661 46 H 6.433248 7.420242 7.299555 6.144500 4.914657 47 H 6.774060 7.930409 8.086450 7.124102 5.812654 48 H 7.825996 8.928265 8.927693 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600427 6.418150 7.181286 7.195010 33 H 3.148035 3.671384 4.079985 4.070433 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593929 10.024525 9.210552 37 H 8.335462 9.140020 10.509814 11.159187 10.518728 38 H 10.049608 10.624903 12.010021 12.843282 12.381193 39 H 8.134118 8.165321 9.447606 10.583603 10.567270 40 H 5.881379 6.107186 7.446001 8.457248 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221072 47 H 4.004029 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462256 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025814 4.972418 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850860 8.751707 8.539447 5.213480 5.205135 37 H 9.141951 8.403223 9.278400 5.631138 6.814883 38 H 11.035682 9.149067 10.906072 7.020046 8.938926 39 H 9.429254 7.385734 9.487496 5.010194 8.078586 40 H 7.113786 6.459197 7.565735 2.740088 5.624276 41 H 3.368893 5.262542 4.235266 3.170663 4.520359 42 H 3.389605 7.961223 4.837408 6.929718 6.060476 43 H 2.135752 7.984421 4.096578 6.552621 4.572644 44 H 2.806450 5.153990 2.676930 3.641784 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024794 46 H 4.246085 7.405780 6.245003 2.639540 3.062179 47 H 4.424392 8.587176 6.821985 3.871032 2.512282 48 H 3.062546 7.870449 5.725240 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082857 7.316256 5.416242 42 H 11.087529 12.242316 13.914826 11.558829 9.475834 43 H 9.723424 11.167119 13.133748 11.532076 9.223443 44 H 6.023900 7.103706 9.055096 8.290345 6.096544 45 H 4.826077 5.525892 7.338661 6.660644 4.587114 46 H 5.803141 6.868296 8.444929 6.372320 4.036981 47 H 5.371100 6.958224 8.858581 7.544084 5.157609 48 H 6.700430 8.105741 9.917376 8.081592 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490522 6.393226 6.056351 4.762132 4.403987 47 H 4.891516 6.870273 5.982080 4.903902 4.822649 48 H 3.550611 5.129080 4.542021 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600074843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3167 2703. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2966 2786. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000022 0.000000588 0.000000234 2 9 0.000000311 0.000001065 0.000000643 3 9 -0.000000315 0.000000488 -0.000000048 4 8 -0.000000113 -0.000000014 -0.000000088 5 7 0.000000603 -0.000000221 0.000000485 6 7 0.000000600 -0.000000488 0.000000209 7 7 0.000001055 -0.000000438 0.000000597 8 7 -0.000000208 0.000000047 -0.000000197 9 7 -0.000000453 -0.000002031 -0.000001121 10 6 0.000000835 -0.000000642 0.000000284 11 6 0.000000774 -0.000000090 0.000000576 12 6 0.000000463 0.000000204 0.000000394 13 6 0.000000022 0.000000332 0.000000150 14 6 -0.000000152 0.000000629 0.000000135 15 6 -0.000000543 0.000000790 -0.000000087 16 6 -0.000000053 0.000000353 0.000000084 17 6 -0.000000113 0.000000159 0.000000028 18 6 -0.000000168 -0.000000101 -0.000000183 19 6 -0.000000442 -0.000001689 -0.000000993 20 6 -0.000000191 -0.000000548 -0.000000333 21 6 -0.000000105 -0.000000732 -0.000000319 22 6 -0.000000122 -0.000001134 -0.000000555 23 6 -0.000000313 -0.000001327 -0.000000727 24 6 -0.000000437 -0.000001132 -0.000000713 25 6 -0.000000365 -0.000000740 -0.000000588 26 6 0.000000009 0.000000567 0.000000234 27 6 -0.000000148 0.000000422 0.000000061 28 6 -0.000000168 0.000000636 0.000000123 29 6 -0.000000027 0.000000985 0.000000361 30 6 0.000000138 0.000001125 0.000000533 31 6 0.000000168 0.000000907 0.000000468 32 1 0.000000874 -0.000001028 0.000000247 33 1 0.000000800 0.000000253 0.000000662 34 1 -0.000000144 -0.000000118 -0.000000152 35 1 -0.000000013 0.000000871 0.000000327 36 1 -0.000000019 0.000000128 0.000000027 37 1 0.000000044 -0.000000574 -0.000000192 38 1 -0.000000069 -0.000001257 -0.000000543 39 1 -0.000000586 -0.000001281 -0.000000923 40 1 -0.000000476 -0.000000590 -0.000000579 41 1 -0.000000250 0.000000146 -0.000000129 42 1 -0.000000046 0.000001139 0.000000407 43 1 0.000000247 0.000001400 0.000000722 44 1 0.000000578 0.000000428 0.000000585 45 1 0.000000460 0.000000021 0.000000337 46 1 -0.000000680 0.000000535 -0.000000290 47 1 -0.000000675 0.000000978 -0.000000116 48 1 -0.000000566 0.000000979 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 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 0.000000096 RMS 0.000000015 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -6.82D-12 DEPred=-3.61D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.94618965D-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= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 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 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.687386D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994763 10.815136 2.800210 3 9 0 2.386989 9.360143 -0.036060 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111827 11.204074 5.090520 6 7 0 2.122454 10.931591 5.940784 7 7 0 2.691267 12.623062 4.552815 8 7 0 -0.489716 7.380875 6.490456 9 7 0 3.765527 4.212402 11.970406 10 6 0 3.042682 11.807290 5.578973 11 6 0 1.467971 12.209509 4.271976 12 6 0 -0.110352 10.433931 5.116187 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342844 4.379038 15 6 0 -1.366132 7.118939 3.456153 16 6 0 -1.476023 7.894196 5.808476 17 6 0 -2.183966 7.277346 8.050512 18 6 0 -0.864691 7.031797 7.769187 19 6 0 2.980428 4.692468 11.260118 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115397 6.360279 10.059253 22 6 0 0.815453 5.786641 10.908692 23 6 0 2.015181 5.282163 10.387291 24 6 0 2.268714 5.360223 9.011605 25 6 0 1.328079 5.933223 8.170887 26 6 0 0.068976 9.646648 2.734863 27 6 0 1.185373 9.289433 1.978296 28 6 0 1.299915 9.719916 0.665792 29 6 0 0.336110 10.505728 0.054413 30 6 0 -0.782377 10.869072 0.796877 31 6 0 -0.895020 10.438604 2.108455 32 1 0 4.000063 11.862239 6.079882 33 1 0 0.813343 12.606003 3.508322 34 1 0 0.898008 7.979858 5.329453 35 1 0 -2.211515 8.977304 4.142471 36 1 0 -2.733963 7.069987 8.957304 37 1 0 -1.029299 6.766931 10.479604 38 1 0 0.623721 5.734103 11.974935 39 1 0 3.197116 4.969620 8.608869 40 1 0 1.518948 5.987359 7.104960 41 1 0 1.958299 8.675422 2.423412 42 1 0 0.459678 10.823441 -0.974743 43 1 0 -1.569167 11.481954 0.371105 44 1 0 -0.941526 11.084428 4.839189 45 1 0 -0.251352 10.109632 6.148701 46 1 0 -0.485236 6.498887 3.638140 47 1 0 -2.260587 6.517145 3.635747 48 1 0 -1.365666 7.427282 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441374 3.879136 5.595350 2.844233 0.000000 6 N 5.931138 5.179599 6.185636 3.081492 1.348542 7 N 7.626783 5.319690 5.638883 4.495578 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683435 13.136013 9.004237 10.161616 10 C 7.211566 5.837958 6.160118 4.060432 2.081023 11 C 6.590687 4.012593 5.246204 3.808514 1.344526 12 C 4.083926 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842878 15 C 3.712543 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157546 2.930472 4.262361 17 C 1.713050 6.333832 9.519681 4.973117 5.919713 18 C 2.540641 6.346767 8.770205 4.068424 5.337582 19 C 8.183175 11.567612 12.236952 7.970271 9.162785 20 C 3.979681 7.629904 9.467248 4.744795 6.048229 21 C 4.695256 8.721896 10.824807 6.068996 7.046754 22 C 6.069253 9.946384 11.620121 6.954994 7.955347 23 C 6.759237 10.210643 11.198857 6.757183 7.996303 24 C 6.292593 9.301330 9.893108 5.599195 7.131893 25 C 4.977816 7.982389 8.956509 4.461219 6.108789 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607704 4.795986 4.704848 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998877 6.913076 6.802002 4.783996 3.123128 33 H 6.772058 3.405009 5.057135 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036870 6.843449 37 H 4.419113 8.734596 11.356714 6.573223 7.301704 38 H 6.765921 10.809668 12.669699 7.977310 8.806475 39 H 7.118198 9.739927 9.729737 5.786007 7.456248 40 H 4.921998 7.361010 7.945019 3.610144 5.606946 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146860 2.310684 6.149815 3.359343 2.072134 45 H 3.494254 3.840522 6.765638 2.719267 2.043480 46 H 4.204415 4.648742 5.471399 2.622320 5.176757 47 H 3.462209 4.386515 6.569990 3.940023 5.954565 48 H 4.608828 3.468038 4.877590 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176248 11.265606 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952650 0.000000 11 C 2.201441 1.321496 5.663029 11.335709 2.085602 12 C 2.431676 3.599826 3.369523 10.035446 3.470145 13 C 3.293658 4.409067 2.965408 10.001794 4.286424 14 C 4.606381 5.891158 2.475592 10.044288 5.723928 15 C 5.734104 6.925354 3.169182 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888130 5.981945 17 C 6.029073 8.036073 2.305424 7.756025 7.344845 18 C 5.241611 7.365605 1.377539 6.858436 6.547513 19 C 8.243670 10.390662 6.482215 1.162477 9.104942 20 C 5.630080 7.867026 2.461140 5.389752 6.853881 21 C 6.547263 8.798901 3.730689 4.829850 7.727632 22 C 7.270410 9.521160 4.875023 3.508333 8.343540 23 C 7.190199 9.401436 5.085708 2.591207 8.170248 24 C 6.363291 8.532772 4.248313 3.508909 7.344839 25 C 5.530649 7.726750 2.867739 4.831016 6.645490 26 C 4.018182 4.363531 4.421576 11.335377 4.647609 27 C 4.390457 4.473136 5.177654 11.501117 4.770123 28 C 5.474511 5.047085 6.526914 12.814299 5.615489 29 C 6.166178 5.501408 7.202037 13.905313 6.288112 30 C 5.907768 5.408304 6.683562 13.778332 6.195140 31 C 4.902543 4.858827 5.358723 12.559632 5.424324 32 H 2.100207 2.150286 6.356832 9.657810 1.081900 33 H 3.230216 2.148920 6.155733 12.279039 3.145710 34 H 3.253571 5.037687 1.905907 8.155896 4.394442 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898997 8.925765 3.349423 7.712843 8.199072 37 H 6.919453 9.124895 4.072024 5.633690 8.124188 38 H 8.103768 10.335393 5.833619 3.490922 9.145671 39 H 6.619567 8.676556 4.888205 3.492335 7.480498 40 H 5.115170 7.205577 2.520760 5.645366 6.206609 41 H 4.182003 4.544828 4.920312 10.692508 4.576248 42 H 7.113441 6.226759 8.275374 14.906756 7.112740 43 H 6.704647 6.077839 7.445167 14.691804 6.963970 44 H 3.259578 3.955578 4.080088 10.965188 4.116275 45 H 2.520675 4.186071 2.760386 9.208957 3.749305 46 H 5.634811 6.959334 2.985570 9.629313 6.662746 47 H 6.634123 7.914803 3.468628 10.540040 7.738632 48 H 6.076928 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206956 4.782695 4.811630 3.912248 4.669271 18 C 6.669370 4.379720 4.263890 3.667466 4.342960 19 C 10.374370 8.959085 8.918763 8.913599 9.256469 20 C 7.386074 5.359538 5.276006 4.929746 5.473946 21 C 8.379327 6.405354 6.522847 6.142216 6.763197 22 C 9.258780 7.483817 7.588430 7.339776 7.878748 23 C 9.256599 7.670928 7.620007 7.537297 7.927654 24 C 8.367675 6.824716 6.587844 6.593390 6.867914 25 C 7.390050 5.626424 5.332687 5.231830 5.558185 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627510 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396938 2.661719 1.921873 2.470147 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125468 5.740525 5.870916 4.948538 5.668864 37 H 8.625118 6.561828 6.816850 6.309130 7.040329 38 H 10.098476 8.346836 8.551291 8.271047 8.857028 39 H 8.614788 7.279894 6.928056 7.069141 7.210637 40 H 6.836926 5.136326 4.614026 4.607220 4.787271 41 H 4.018380 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073687 4.697672 5.095518 5.347395 44 H 2.719047 1.091203 2.188455 2.810204 4.221158 45 H 3.299644 1.091392 2.176352 2.732518 4.175740 46 H 6.068606 4.220159 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762445 2.451172 2.423810 25 C 4.158052 3.762396 2.485251 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281071 6.755798 27 C 4.868264 7.229990 6.544776 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214631 7.958929 12.719612 9.088174 31 C 4.527883 6.852954 6.606901 11.479987 7.760443 32 H 6.768053 7.946499 7.060648 8.903939 7.156887 33 H 5.721278 7.616425 7.214051 11.287632 8.079033 34 H 2.423391 4.170881 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737565 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881616 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776673 8.662089 13.614938 9.866108 44 H 3.376800 5.133237 5.001460 9.872548 6.121830 45 H 2.554159 3.920934 3.532029 8.118907 4.475620 46 H 2.763857 4.791734 4.182526 8.565543 5.078165 47 H 2.689343 4.480394 4.393031 9.430203 5.579031 48 H 3.434341 5.703698 5.399234 10.233820 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070190 9.021978 7.912634 6.702628 27 C 8.693320 9.599914 9.351897 8.128946 7.045048 28 C 10.076080 10.982821 10.710406 9.465627 8.406325 29 C 10.839069 11.845459 11.699285 10.509161 9.368508 30 C 10.323065 11.429477 11.446218 10.350764 9.121000 31 C 8.969712 10.100031 10.178274 9.135242 7.873609 32 H 7.940023 8.388804 8.111161 7.339536 6.831181 33 H 9.098698 10.063258 10.119449 9.214421 8.156620 34 H 5.101081 5.995408 5.840150 4.722242 3.528091 35 H 6.800797 8.069982 8.397429 7.540835 6.166303 36 H 2.928287 4.248911 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036101 8.656836 7.381815 6.399243 42 H 11.916358 12.911698 12.736607 11.525906 10.407253 43 H 11.054646 12.213260 12.312957 11.263354 10.000952 44 H 7.088663 8.245749 8.555105 7.776967 6.541119 45 H 5.419276 6.517962 6.812289 6.091292 4.901656 46 H 6.433248 7.420243 7.299558 6.144504 4.914661 47 H 6.774059 7.930409 8.086453 7.124106 5.812658 48 H 7.825996 8.928266 8.927695 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181291 7.195015 33 H 3.148032 3.671378 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335465 9.140023 10.509818 11.159191 10.518732 38 H 10.049610 10.624905 12.010023 12.843284 12.381195 39 H 8.134113 8.165316 9.447601 10.583598 10.567266 40 H 5.881374 6.107180 7.445996 8.457244 8.301754 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025811 4.972414 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850861 8.751705 8.539452 5.213480 5.205135 37 H 9.141955 8.403226 9.278408 5.631141 6.814884 38 H 11.035684 9.149065 10.906076 7.020048 8.938927 39 H 9.429249 7.385709 9.487481 5.010190 8.078585 40 H 7.113782 6.459175 7.565721 2.740081 5.624275 41 H 3.368893 5.262544 4.235259 3.170663 4.520359 42 H 3.389605 7.961228 4.837404 6.929718 6.060476 43 H 2.135752 7.984426 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676931 3.641785 2.557002 45 H 4.104402 4.599011 3.786429 2.555021 3.024792 46 H 4.246084 7.405779 6.245000 2.639542 3.062179 47 H 4.424392 8.587175 6.821985 3.871033 2.512282 48 H 3.062545 7.870450 5.725238 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707943 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801722 10.082859 7.316250 5.416236 42 H 11.087530 12.242320 13.914828 11.558824 9.475830 43 H 9.723425 11.167123 13.133750 11.532072 9.223439 44 H 6.023905 7.103715 9.055100 8.290339 6.096537 45 H 4.826080 5.525900 7.338665 6.660637 4.587105 46 H 5.803140 6.868295 8.444929 6.372325 4.036986 47 H 5.371098 6.958221 8.858580 7.544090 5.157616 48 H 6.700428 8.105741 9.917377 8.081596 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601211442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3167 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000608 0.000000197 2 9 0.000000309 0.000001064 0.000000642 3 9 -0.000000322 0.000000493 -0.000000045 4 8 -0.000000126 -0.000000004 -0.000000098 5 7 0.000000669 -0.000000075 0.000000395 6 7 0.000000663 -0.000000590 0.000000267 7 7 0.000000875 -0.000000427 0.000000534 8 7 -0.000000211 0.000000024 -0.000000131 9 7 -0.000000415 -0.000002061 -0.000001085 10 6 0.000000838 -0.000000683 0.000000340 11 6 0.000000788 -0.000000048 0.000000533 12 6 0.000000429 0.000000172 0.000000398 13 6 0.000000048 0.000000308 0.000000154 14 6 -0.000000149 0.000000624 0.000000140 15 6 -0.000000540 0.000000780 -0.000000097 16 6 -0.000000096 0.000000394 0.000000043 17 6 -0.000000050 0.000000165 0.000000006 18 6 -0.000000144 -0.000000145 -0.000000122 19 6 -0.000000534 -0.000001632 -0.000001075 20 6 -0.000000207 -0.000000531 -0.000000356 21 6 -0.000000091 -0.000000719 -0.000000338 22 6 -0.000000059 -0.000001140 -0.000000574 23 6 -0.000000292 -0.000001340 -0.000000713 24 6 -0.000000470 -0.000001143 -0.000000677 25 6 -0.000000355 -0.000000767 -0.000000556 26 6 0.000000019 0.000000568 0.000000228 27 6 -0.000000146 0.000000427 0.000000056 28 6 -0.000000155 0.000000623 0.000000142 29 6 -0.000000030 0.000000989 0.000000356 30 6 0.000000134 0.000001130 0.000000526 31 6 0.000000167 0.000000908 0.000000476 32 1 0.000000895 -0.000001027 0.000000261 33 1 0.000000839 0.000000227 0.000000719 34 1 -0.000000154 -0.000000110 -0.000000153 35 1 -0.000000014 0.000000871 0.000000327 36 1 -0.000000021 0.000000124 0.000000042 37 1 0.000000041 -0.000000554 -0.000000189 38 1 -0.000000071 -0.000001239 -0.000000548 39 1 -0.000000606 -0.000001291 -0.000000929 40 1 -0.000000486 -0.000000603 -0.000000586 41 1 -0.000000254 0.000000152 -0.000000133 42 1 -0.000000045 0.000001140 0.000000405 43 1 0.000000245 0.000001400 0.000000722 44 1 0.000000579 0.000000426 0.000000581 45 1 0.000000459 0.000000022 0.000000356 46 1 -0.000000681 0.000000535 -0.000000291 47 1 -0.000000675 0.000000978 -0.000000116 48 1 -0.000000566 0.000000978 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 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 0.000000154 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.53358469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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-1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06931 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13039 0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00001 -0.00001 2.36323 D64 -0.80571 -0.00000 0.00000 -0.00001 -0.00001 -0.80572 D65 -1.77096 -0.00000 0.00000 -0.00001 -0.00001 -1.77097 D66 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.675678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976606 6.695387 2 9 0 -1.994764 10.815130 2.800208 3 9 0 2.386998 9.360153 -0.036055 4 8 0 1.081038 8.426395 4.479610 5 7 0 1.111820 11.204078 5.090519 6 7 0 2.122455 10.931594 5.940775 7 7 0 2.691246 12.623084 4.552819 8 7 0 -0.489714 7.380869 6.490454 9 7 0 3.765519 4.212388 11.970405 10 6 0 3.042673 11.807304 5.578966 11 6 0 1.467951 12.209524 4.271983 12 6 0 -0.110354 10.433928 5.116189 13 6 0 -0.055256 9.193682 4.184244 14 6 0 -1.352895 8.342839 4.379035 15 6 0 -1.366124 7.118933 3.456151 16 6 0 -1.476021 7.894193 5.808474 17 6 0 -2.183963 7.277353 8.050514 18 6 0 -0.864689 7.031797 7.769186 19 6 0 2.980422 4.692456 11.260117 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115382 6.360308 10.059257 22 6 0 0.815466 5.786668 10.908695 23 6 0 2.015178 5.282155 10.387290 24 6 0 2.268697 5.360185 9.011601 25 6 0 1.328065 5.933189 8.170883 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289437 1.978298 28 6 0 1.299922 9.719922 0.665795 29 6 0 0.336116 10.505731 0.054415 30 6 0 -0.782374 10.869071 0.796878 31 6 0 -0.895018 10.438602 2.108455 32 1 0 4.000057 11.862256 6.079869 33 1 0 0.813314 12.606020 3.508338 34 1 0 0.898011 7.979856 5.329453 35 1 0 -2.211512 8.977296 4.142466 36 1 0 -2.733958 7.069997 8.957307 37 1 0 -1.029271 6.766988 10.479610 38 1 0 0.623746 5.734153 11.974942 39 1 0 3.197086 4.969556 8.608861 40 1 0 1.518922 5.987301 7.104952 41 1 0 1.958306 8.675429 2.423415 42 1 0 0.459684 10.823446 -0.974741 43 1 0 -1.569165 11.481951 0.371106 44 1 0 -0.941532 11.084420 4.839191 45 1 0 -0.251352 10.109628 6.148703 46 1 0 -0.485227 6.498882 3.638141 47 1 0 -2.260578 6.517137 3.635743 48 1 0 -1.365655 7.427276 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879132 5.595347 2.844237 0.000000 6 N 5.931136 5.179595 6.185621 3.081489 1.348542 7 N 7.626773 5.319683 5.638888 4.495590 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375118 9 N 9.342812 12.683437 13.136016 9.004239 10.161628 10 C 7.211561 5.837951 6.160108 4.060436 2.081023 11 C 6.590674 4.012586 5.246214 3.808527 1.344526 12 C 4.083916 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806221 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333827 9.519682 4.973116 5.919706 18 C 2.540641 6.346764 8.770206 4.068424 5.337581 19 C 8.183174 11.567613 12.236955 7.970272 9.162796 20 C 3.979680 7.629903 9.467249 4.744796 6.048232 21 C 4.695256 8.721886 10.824800 6.068986 7.046736 22 C 6.069253 9.946375 11.620115 6.954986 7.955334 23 C 6.759236 10.210644 11.198859 6.757185 7.996312 24 C 6.292592 9.301339 9.893120 5.599207 7.131924 25 C 4.977814 7.982398 8.956520 4.461233 6.108820 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143126 30 C 6.922455 2.342249 3.607704 4.795986 4.704844 31 C 5.602149 1.352677 4.066154 3.684582 3.675059 32 H 7.998876 6.913069 6.801986 4.783999 3.123128 33 H 6.772041 3.405002 5.057159 4.299338 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036868 6.843441 37 H 4.419115 8.734577 11.356699 6.573206 7.301667 38 H 6.765922 10.809655 12.669688 7.977298 8.806450 39 H 7.118196 9.739943 9.729757 5.786028 7.456295 40 H 4.921994 7.361028 7.945041 3.610172 5.606999 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112081 43 H 7.364164 2.554668 4.507664 5.765397 5.434865 44 H 4.146844 2.310685 6.149816 3.359343 2.072134 45 H 3.494245 3.840525 6.765636 2.719266 2.043480 46 H 4.204420 4.648744 5.471405 2.622320 5.176759 47 H 3.462219 4.386515 6.569993 3.940022 5.954566 48 H 4.608833 3.468041 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430688 0.000000 9 N 9.176265 11.265632 7.627330 0.000000 10 C 1.320823 1.357194 5.736017 9.952676 0.000000 11 C 2.201441 1.321495 5.663035 11.335727 2.085602 12 C 2.431676 3.599826 3.369523 10.035449 3.470145 13 C 3.293655 4.409072 2.965409 10.001796 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925359 3.169179 10.357330 6.776773 16 C 4.710875 6.426911 1.304377 8.888129 5.981948 17 C 6.029073 8.036067 2.305424 7.756023 7.344844 18 C 5.241616 7.365608 1.377539 6.858436 6.547519 19 C 8.243686 10.390685 6.482214 1.162477 9.104966 20 C 5.630088 7.867035 2.461140 5.389751 6.853892 21 C 6.547249 8.798885 3.730687 4.829850 7.727618 22 C 7.270401 9.521150 4.875021 3.508333 8.343532 23 C 7.190214 9.401455 5.085707 2.591207 8.170269 24 C 6.363330 8.532818 4.248315 3.508909 7.344887 25 C 5.530687 7.726794 2.867741 4.831016 6.645536 26 C 4.018173 4.363533 4.421577 11.335379 4.647603 27 C 4.390445 4.473141 5.177655 11.501120 4.770116 28 C 5.474497 5.047087 6.526915 12.814302 5.615479 29 C 6.166165 5.501405 7.202038 13.905316 6.288101 30 C 5.907758 5.408298 6.683562 13.778334 6.195130 31 C 4.902535 4.858823 5.358723 12.559634 5.424316 32 H 2.100207 2.150286 6.356843 9.657842 1.081900 33 H 3.230217 2.148920 6.155737 12.279054 3.145710 34 H 3.253573 5.037700 1.905909 8.155898 4.394450 35 H 5.082959 6.123495 3.320574 10.941019 6.138318 36 H 6.898996 8.925756 3.349423 7.712840 8.199069 37 H 6.919418 9.124853 4.072019 5.633691 8.124150 38 H 8.103746 10.335368 5.833616 3.490922 9.145648 39 H 6.619624 8.676627 4.888208 3.492334 7.480569 40 H 5.115232 7.205646 2.520765 5.645366 6.206680 41 H 4.181991 4.544837 4.920314 10.692511 4.576243 42 H 7.113428 6.226755 8.275374 14.906758 7.112727 43 H 6.704638 6.077829 7.445167 14.691806 6.963959 44 H 3.259580 3.955575 4.080085 10.965189 4.116275 45 H 2.520679 4.186070 2.760386 9.208959 3.749307 46 H 5.634808 6.959343 2.985566 9.629306 6.662749 47 H 6.634122 7.914807 3.468626 10.540034 7.738634 48 H 6.076923 6.932238 4.175812 11.318466 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206947 4.782686 4.811627 3.912249 4.669274 18 C 6.669370 4.379716 4.263888 3.667465 4.342960 19 C 10.374386 8.959088 8.918764 8.913598 9.256465 20 C 7.386079 5.359536 5.276005 4.929745 5.473944 21 C 8.379308 6.405336 6.522836 6.142213 6.763200 22 C 9.258767 7.483803 7.588422 7.339773 7.878749 23 C 9.256612 7.670929 7.620008 7.537296 7.927650 24 C 8.367712 6.824733 6.587855 6.593392 6.867906 25 C 7.390086 5.626443 5.332699 5.231832 5.558177 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723942 3.582616 2.532694 3.619726 3.661325 28 C 4.385310 4.722784 3.806957 4.766755 4.653926 29 C 4.687413 5.081933 4.350877 5.121835 5.093115 30 C 4.351681 4.392881 3.848360 4.420316 4.634224 31 C 3.660688 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081163 2.855929 3.585431 4.860585 5.904303 34 H 4.396949 2.661719 1.921873 2.470147 3.062148 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125456 5.740516 5.870912 4.948538 5.668869 37 H 8.625076 6.561794 6.816831 6.309124 7.040334 38 H 10.098449 8.346812 8.551278 8.271043 8.857030 39 H 8.614845 7.279924 6.928074 7.069144 7.210626 40 H 6.836985 5.136361 4.614049 4.607224 4.787257 41 H 4.018393 3.823965 2.724617 3.859938 3.813274 42 H 5.519595 6.129934 5.434742 6.172663 6.057210 43 H 4.997027 5.073687 4.697672 5.095517 5.347398 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732519 4.175740 46 H 6.068615 4.220159 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025730 2.501356 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942206 3.762444 2.451172 2.423810 25 C 4.158053 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749224 10.281073 6.755798 27 C 4.868264 7.229989 6.544777 10.512211 7.359941 28 C 6.122605 8.522774 7.897451 11.846483 8.739527 29 C 6.573671 8.983919 8.545633 12.897840 9.538791 30 C 5.869168 8.214629 7.958928 12.719614 9.088174 31 C 4.527882 6.852951 6.606899 11.479989 7.760443 32 H 6.768058 7.946501 7.060657 8.903968 7.156902 33 H 5.721276 7.616412 7.214048 11.287645 8.079035 34 H 2.423391 4.170880 3.155665 7.093392 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825939 2.737571 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881613 4.632053 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515033 8.776670 8.662087 13.614939 9.866107 44 H 3.376794 5.133224 5.001453 9.872549 6.121825 45 H 2.554158 3.920925 3.532024 8.118908 4.475617 46 H 2.763857 4.791737 4.182526 8.565537 5.078163 47 H 2.689344 4.480401 4.393032 9.430198 5.579031 48 H 3.434342 5.703701 5.399234 10.233815 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029990 9.070182 9.021979 7.912644 6.702639 27 C 8.693311 9.599907 9.351899 8.128957 7.045059 28 C 10.076071 10.982814 10.710408 9.465638 8.406336 29 C 10.839060 11.845452 11.699286 10.509171 9.368519 30 C 10.323056 11.429469 11.446219 10.350774 9.121010 31 C 8.969702 10.100024 10.178275 9.135252 7.873619 32 H 7.940012 8.388799 8.111186 7.339590 6.831231 33 H 9.098677 10.063243 10.119459 9.214454 8.156652 34 H 5.101073 5.995401 5.840151 4.722252 3.528104 35 H 6.800794 8.069980 8.397429 7.540838 6.166307 36 H 2.928292 4.248914 5.272146 5.287056 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656838 7.381827 6.399255 42 H 11.916350 12.911691 12.736609 11.525917 10.407263 43 H 11.054636 12.213252 12.312958 11.263364 10.000961 44 H 7.088641 8.245733 8.555105 7.776981 6.541133 45 H 5.419254 6.517946 6.812288 6.091308 4.901674 46 H 6.433250 7.420243 7.299552 6.144493 4.914650 47 H 6.774067 7.930414 8.086449 7.124094 5.812645 48 H 7.825997 8.928266 8.927691 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617060 5.600419 6.418140 7.181276 7.195002 33 H 3.148045 3.671399 4.080000 4.070444 3.593776 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294818 8.306243 9.593928 10.024525 9.210551 37 H 8.335447 9.140006 10.509801 11.159174 10.518714 38 H 10.049598 10.624893 12.010011 12.843272 12.381182 39 H 8.134131 8.165336 9.447620 10.583616 10.567283 40 H 5.881396 6.107203 7.446017 8.457264 8.301773 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732515 5.438063 5.221075 47 H 4.004029 4.723070 5.635209 5.956308 5.402182 48 H 2.662846 3.187460 3.923792 4.232183 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462250 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025818 4.972427 0.000000 35 H 2.829447 7.117592 4.766480 3.474616 0.000000 36 H 7.850858 8.751706 8.539436 5.213479 5.205135 37 H 9.141936 8.403191 9.278365 5.631126 6.814877 38 H 11.035671 9.149044 10.906048 7.020037 8.938923 39 H 9.429266 7.385789 9.487534 5.010207 8.078590 40 H 7.113801 6.459251 7.565775 2.740110 5.624281 41 H 3.368892 5.262535 4.235282 3.170663 4.520359 42 H 3.389605 7.961211 4.837419 6.929718 6.060476 43 H 2.135752 7.984413 4.096580 6.552621 4.572643 44 H 2.806450 5.153990 2.676924 3.641784 2.556999 45 H 4.104403 4.599013 3.786425 2.555021 3.024796 46 H 4.246087 7.405781 6.245013 2.639539 3.062179 47 H 4.424392 8.587176 6.821990 3.871031 2.512281 48 H 3.062548 7.870447 5.725248 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707948 2.456670 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763448 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801707 10.082848 7.316271 5.416260 42 H 11.087529 12.242303 13.914816 11.558842 9.475849 43 H 9.723422 11.167104 13.133737 11.532089 9.223457 44 H 6.023891 7.103678 9.055075 8.290364 6.096567 45 H 4.826070 5.525862 7.338640 6.660664 4.587140 46 H 5.803144 6.868301 8.444932 6.372310 4.036967 47 H 5.371106 6.958236 8.858590 7.544071 5.157592 48 H 6.700433 8.105744 9.917378 8.081586 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986094 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490526 6.393230 6.056354 4.762131 4.403987 47 H 4.891518 6.870275 5.982081 4.903901 4.822649 48 H 3.550612 5.129082 4.542023 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599607346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2324 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000023 0.000000589 0.000000223 2 9 0.000000342 0.000001056 0.000000635 3 9 -0.000000313 0.000000481 -0.000000048 4 8 -0.000000097 -0.000000020 -0.000000070 5 7 0.000000667 -0.000000098 0.000000351 6 7 0.000000611 -0.000000489 0.000000341 7 7 0.000000914 -0.000000413 0.000000425 8 7 -0.000000097 -0.000000043 -0.000000029 9 7 -0.000000457 -0.000002036 -0.000001122 10 6 0.000000839 -0.000000748 0.000000369 11 6 0.000000763 -0.000000075 0.000000588 12 6 0.000000445 0.000000178 0.000000365 13 6 0.000000030 0.000000336 0.000000169 14 6 -0.000000137 0.000000587 0.000000109 15 6 -0.000000558 0.000000815 -0.000000085 16 6 -0.000000297 0.000000431 0.000000046 17 6 -0.000000004 0.000000134 -0.000000011 18 6 -0.000000104 -0.000000123 -0.000000120 19 6 -0.000000212 -0.000001812 -0.000000786 20 6 -0.000000228 -0.000000518 -0.000000435 21 6 -0.000000103 -0.000000717 -0.000000419 22 6 -0.000000347 -0.000001045 -0.000000482 23 6 -0.000000353 -0.000001300 -0.000000819 24 6 -0.000000422 -0.000001097 -0.000000923 25 6 -0.000000479 -0.000000686 -0.000000550 26 6 0.000000029 0.000000553 0.000000218 27 6 -0.000000139 0.000000410 0.000000065 28 6 -0.000000180 0.000000649 0.000000105 29 6 -0.000000006 0.000000970 0.000000360 30 6 0.000000126 0.000001125 0.000000566 31 6 0.000000107 0.000000936 0.000000457 32 1 0.000000907 -0.000001024 0.000000262 33 1 0.000000862 0.000000231 0.000000716 34 1 -0.000000138 -0.000000120 -0.000000159 35 1 -0.000000009 0.000000884 0.000000327 36 1 -0.000000054 0.000000131 0.000000019 37 1 0.000000051 -0.000000611 -0.000000179 38 1 -0.000000070 -0.000001283 -0.000000509 39 1 -0.000000548 -0.000001277 -0.000000917 40 1 -0.000000442 -0.000000587 -0.000000554 41 1 -0.000000263 0.000000147 -0.000000123 42 1 -0.000000049 0.000001142 0.000000405 43 1 0.000000251 0.000001401 0.000000718 44 1 0.000000575 0.000000435 0.000000614 45 1 0.000000465 0.000000012 0.000000333 46 1 -0.000000668 0.000000536 -0.000000284 47 1 -0.000000669 0.000000978 -0.000000116 48 1 -0.000000565 0.000000976 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000041 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= -3.73D-11 DEPred=-6.68D-12 R= 5.59D+00 Trust test= 5.59D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.18618466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 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0.00000 0.00000 0.00081 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 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.282375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976600 6.695388 2 9 0 -1.994763 10.815138 2.800211 3 9 0 2.386985 9.360138 -0.036062 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111829 11.204074 5.090519 6 7 0 2.122456 10.931592 5.940785 7 7 0 2.691273 12.623057 4.552811 8 7 0 -0.489716 7.380877 6.490457 9 7 0 3.765528 4.212405 11.970408 10 6 0 3.042685 11.807288 5.578972 11 6 0 1.467976 12.209505 4.271972 12 6 0 -0.110350 10.433933 5.116187 13 6 0 -0.055258 9.193685 4.184244 14 6 0 -1.352899 8.342846 4.379039 15 6 0 -1.366134 7.118941 3.456154 16 6 0 -1.476024 7.894198 5.808477 17 6 0 -2.183968 7.277345 8.050512 18 6 0 -0.864692 7.031797 7.769187 19 6 0 2.980429 4.692470 11.260119 20 6 0 0.122878 6.437199 8.679386 21 6 0 -0.115403 6.360267 10.059252 22 6 0 0.815447 5.786630 10.908691 23 6 0 2.015182 5.282164 10.387291 24 6 0 2.268720 5.360237 9.011608 25 6 0 1.328085 5.933236 8.170890 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185371 9.289431 1.978295 28 6 0 1.299913 9.719913 0.665791 29 6 0 0.336108 10.505726 0.054413 30 6 0 -0.782377 10.869072 0.796878 31 6 0 -0.895020 10.438605 2.108456 32 1 0 4.000066 11.862237 6.079881 33 1 0 0.813350 12.605998 3.508316 34 1 0 0.898007 7.979859 5.329454 35 1 0 -2.211515 8.977307 4.142472 36 1 0 -2.733965 7.069985 8.957303 37 1 0 -1.029311 6.766908 10.479602 38 1 0 0.623710 5.734082 11.974932 39 1 0 3.197126 4.969644 8.608873 40 1 0 1.518958 5.987381 7.104964 41 1 0 1.958297 8.675420 2.423411 42 1 0 0.459676 10.823439 -0.974744 43 1 0 -1.569167 11.481955 0.371106 44 1 0 -0.941524 11.084430 4.839189 45 1 0 -0.251350 10.109634 6.148701 46 1 0 -0.485239 6.498888 3.638140 47 1 0 -2.260590 6.517147 3.635749 48 1 0 -1.365669 7.427284 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441377 3.879136 5.595351 2.844232 0.000000 6 N 5.931141 5.179600 6.185640 3.081494 1.348542 7 N 7.626786 5.319690 5.638881 4.495575 2.190270 8 N 2.553703 5.260915 7.401914 2.757513 4.375113 9 N 9.342813 12.683435 13.136013 9.004237 10.161615 10 C 7.211569 5.837958 6.160121 4.060432 2.081023 11 C 6.590690 4.012593 5.246201 3.808511 1.344526 12 C 4.083930 3.009996 5.825409 2.419676 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874924 2.437443 3.842878 15 C 3.712541 3.806219 5.595037 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262362 17 C 1.713050 6.333833 9.519681 4.973118 5.919717 18 C 2.540641 6.346767 8.770205 4.068425 5.337584 19 C 8.183176 11.567611 12.236952 7.970271 9.162784 20 C 3.979681 7.629905 9.467248 4.744796 6.048230 21 C 4.695255 8.721900 10.824811 6.069000 7.046763 22 C 6.069253 9.946387 11.620125 6.954997 7.955355 23 C 6.759237 10.210643 11.198857 6.757184 7.996303 24 C 6.292594 9.301327 9.893105 5.599191 7.131884 25 C 4.977816 7.982385 8.956505 4.461214 6.108779 26 C 5.260868 2.372478 3.623988 2.357418 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922459 2.342249 3.607705 4.795986 4.704848 31 C 5.602154 1.352677 4.066154 3.684582 3.675063 32 H 7.998880 6.913076 6.802006 4.783997 3.123128 33 H 6.772062 3.405009 5.057129 4.299319 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240119 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244472 10.599507 6.036871 6.843453 37 H 4.419112 8.734604 11.356721 6.573231 7.301722 38 H 6.765920 10.809674 12.669704 7.977316 8.806488 39 H 7.118199 9.739921 9.729731 5.786000 7.456232 40 H 4.921999 7.361004 7.945012 3.610133 5.606927 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364169 2.554668 4.507664 5.765397 5.434870 44 H 4.146863 2.310684 6.149816 3.359343 2.072135 45 H 3.494258 3.840522 6.765638 2.719266 2.043479 46 H 4.204413 4.648742 5.471397 2.622320 5.176756 47 H 3.462206 4.386515 6.569988 3.940023 5.954565 48 H 4.608826 3.468038 4.877588 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430678 0.000000 9 N 9.176247 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952647 0.000000 11 C 2.201441 1.321496 5.663028 11.335707 2.085602 12 C 2.431676 3.599826 3.369523 10.035445 3.470145 13 C 3.293659 4.409066 2.965408 10.001794 4.286424 14 C 4.606381 5.891157 2.475592 10.044288 5.723928 15 C 5.734105 6.925352 3.169182 10.357337 6.776772 16 C 4.710873 6.426909 1.304377 8.888130 5.981945 17 C 6.029076 8.036076 2.305424 7.756025 7.344848 18 C 5.241613 7.365606 1.377539 6.858437 6.547515 19 C 8.243668 10.390659 6.482215 1.162477 9.104940 20 C 5.630081 7.867026 2.461139 5.389752 6.853881 21 C 6.547274 8.798912 3.730690 4.829850 7.727643 22 C 7.270419 9.521169 4.875024 3.508333 8.343549 23 C 7.190199 9.401434 5.085708 2.591207 8.170247 24 C 6.363281 8.532759 4.248312 3.508910 7.344827 25 C 5.530638 7.726738 2.867737 4.831017 6.645478 26 C 4.018184 4.363530 4.421576 11.335377 4.647609 27 C 4.390461 4.473134 5.177654 11.501118 4.770125 28 C 5.474515 5.047083 6.526914 12.814299 5.615491 29 C 6.166180 5.501407 7.202037 13.905313 6.288114 30 C 5.907770 5.408303 6.683562 13.778332 6.195141 31 C 4.902545 4.858827 5.358723 12.559632 5.424324 32 H 2.100207 2.150286 6.356831 9.657807 1.081900 33 H 3.230217 2.148920 6.155731 12.279037 3.145710 34 H 3.253572 5.037684 1.905908 8.155897 4.394441 35 H 5.082958 6.123496 3.320574 10.941019 6.138317 36 H 6.899001 8.925770 3.349423 7.712844 8.199076 37 H 6.919471 9.124915 4.072026 5.633690 8.124208 38 H 8.103782 10.335409 5.833620 3.490922 9.145686 39 H 6.619549 8.676535 4.888204 3.492335 7.480476 40 H 5.115149 7.205554 2.520758 5.645366 6.206586 41 H 4.182007 4.544826 4.920312 10.692508 4.576250 42 H 7.113444 6.226758 8.275374 14.906756 7.112741 43 H 6.704648 6.077838 7.445167 14.691804 6.963971 44 H 3.259577 3.955579 4.080088 10.965187 4.116276 45 H 2.520674 4.186071 2.760386 9.208956 3.749305 46 H 5.634812 6.959331 2.985571 9.629315 6.662746 47 H 6.634124 7.914801 3.468628 10.540041 7.738632 48 H 6.076930 6.932232 4.175815 11.318473 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503242 2.479218 17 C 7.206960 4.782698 4.811631 3.912248 4.669269 18 C 6.669372 4.379722 4.263890 3.667466 4.342960 19 C 10.374369 8.959085 8.918763 8.913599 9.256471 20 C 7.386075 5.359539 5.276006 4.929746 5.473946 21 C 8.379337 6.405362 6.522851 6.142218 6.763196 22 C 9.258788 7.483824 7.588434 7.339777 7.878747 23 C 9.256599 7.670928 7.620007 7.537297 7.927655 24 C 8.367665 6.824710 6.587840 6.593389 6.867916 25 C 7.390040 5.626417 5.332683 5.231829 5.558188 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723929 3.582617 2.532694 3.619725 3.661321 28 C 4.385300 4.722785 3.806957 4.766753 4.653922 29 C 4.687408 5.081933 4.350877 5.121834 5.093112 30 C 4.351681 4.392881 3.848360 4.420316 4.634221 31 C 3.660688 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211551 6.628213 7.627510 33 H 1.081162 2.855930 3.585420 4.860581 5.904292 34 H 4.396935 2.661718 1.921872 2.470148 3.062151 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125473 5.740529 5.870917 4.948537 5.668862 37 H 8.625136 6.561842 6.816858 6.309133 7.040326 38 H 10.098490 8.346845 8.551297 8.271048 8.857026 39 H 8.614770 7.279883 6.928049 7.069139 7.210641 40 H 6.836906 5.136312 4.614017 4.607218 4.787275 41 H 4.018377 3.823966 2.724617 3.859936 3.813270 42 H 5.519590 6.129934 5.434742 6.172662 6.057206 43 H 4.997031 5.073686 4.697672 5.095518 5.347395 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175740 46 H 6.068603 4.220158 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862957 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485250 3.716595 1.401809 26 C 3.860725 6.240631 5.749226 10.281071 6.755798 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983921 8.545634 12.897838 9.538791 30 C 5.869169 8.214632 7.958929 12.719612 9.088175 31 C 4.527883 6.852955 6.606901 11.479988 7.760444 32 H 6.768054 7.946502 7.060650 8.903936 7.156888 33 H 5.721278 7.616429 7.214053 11.287630 8.079034 34 H 2.423391 4.170882 3.155666 7.093391 3.768643 35 H 2.118878 4.261855 4.330359 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779782 4.033575 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264830 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609183 43 H 6.515034 8.776674 8.662090 13.614938 9.866108 44 H 3.376801 5.133240 5.001462 9.872548 6.121831 45 H 2.554160 3.920938 3.532031 8.118907 4.475621 46 H 2.763857 4.791733 4.182526 8.565545 5.078166 47 H 2.689342 4.480392 4.393030 9.430204 5.579031 48 H 3.434341 5.703696 5.399234 10.233821 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070194 9.021978 7.912630 6.702624 27 C 8.693324 9.599918 9.351898 8.128942 7.045044 28 C 10.076083 10.982824 10.710406 9.465624 8.406321 29 C 10.839073 11.845462 11.699285 10.509157 9.368505 30 C 10.323069 11.429480 11.446218 10.350761 9.120997 31 C 8.969716 10.100035 10.178275 9.135239 7.873605 32 H 7.940035 8.388814 8.111159 7.339522 6.831168 33 H 9.098708 10.063266 10.119448 9.214411 8.156610 34 H 5.101085 5.995411 5.840150 4.722238 3.528086 35 H 6.800799 8.069983 8.397429 7.540834 6.166302 36 H 2.928286 4.248910 5.272150 5.287064 4.290792 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244163 9.036105 8.656836 7.381811 6.399239 42 H 11.916362 12.911702 12.736608 11.525903 10.407249 43 H 11.054650 12.213263 12.312958 11.263351 10.000949 44 H 7.088670 8.245755 8.555105 7.776961 6.541112 45 H 5.419284 6.517969 6.812288 6.091285 4.901649 46 H 6.433247 7.420242 7.299559 6.144507 4.914664 47 H 6.774055 7.930406 8.086453 7.124110 5.812662 48 H 7.825995 8.928266 8.927696 7.816110 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600432 6.418158 7.181294 7.195017 33 H 3.148027 3.671372 4.079973 4.070424 3.593766 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335473 9.140030 10.509824 11.159198 10.518739 38 H 10.049616 10.624911 12.010029 12.843290 12.381200 39 H 8.134106 8.165310 9.447594 10.583592 10.567259 40 H 5.881366 6.107172 7.445988 8.457237 8.301747 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051171 45 H 3.459950 4.486556 5.711446 6.135336 5.431460 46 H 3.321363 3.651459 4.732508 5.438057 5.221070 47 H 4.004028 4.723066 5.635205 5.956305 5.402180 48 H 2.662844 3.187457 3.923789 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025810 4.972411 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850862 8.751709 8.539458 5.213481 5.205135 37 H 9.141962 8.403246 9.278426 5.631148 6.814887 38 H 11.035690 9.149081 10.906089 7.020053 8.938929 39 H 9.429243 7.385685 9.487464 5.010183 8.078583 40 H 7.113774 6.459151 7.565702 2.740071 5.624273 41 H 3.368893 5.262547 4.235253 3.170663 4.520358 42 H 3.389605 7.961231 4.837399 6.929718 6.060476 43 H 2.135752 7.984428 4.096577 6.552621 4.572644 44 H 2.806449 5.153990 2.676934 3.641785 2.557002 45 H 4.104402 4.599010 3.786430 2.555021 3.024792 46 H 4.246084 7.405779 6.244996 2.639542 3.062179 47 H 4.424391 8.587175 6.821982 3.871033 2.512282 48 H 3.062545 7.870451 5.725234 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801729 10.082864 7.316243 5.416227 42 H 11.087530 12.242327 13.914833 11.558818 9.475823 43 H 9.723426 11.167130 13.133756 11.532066 9.223433 44 H 6.023908 7.103728 9.055110 8.290328 6.096525 45 H 4.826084 5.525915 7.338675 6.660625 4.587091 46 H 5.803138 6.868292 8.444927 6.372330 4.036993 47 H 5.371094 6.958214 8.858575 7.544097 5.157624 48 H 6.700427 8.105739 9.917375 8.081599 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490519 6.393223 6.056349 4.762132 4.403987 47 H 4.891514 6.870272 5.982079 4.903904 4.822648 48 H 3.550610 5.129078 4.542019 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601263198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000053 0.000000604 0.000000189 2 9 0.000000281 0.000001074 0.000000649 3 9 -0.000000338 0.000000503 -0.000000037 4 8 -0.000000146 0.000000006 -0.000000117 5 7 0.000000558 -0.000000035 0.000000361 6 7 0.000000780 -0.000000647 0.000000283 7 7 0.000000789 -0.000000425 0.000000534 8 7 -0.000000274 0.000000076 -0.000000205 9 7 -0.000000448 -0.000002034 -0.000001117 10 6 0.000000812 -0.000000672 0.000000344 11 6 0.000000963 -0.000000012 0.000000540 12 6 0.000000383 0.000000093 0.000000420 13 6 0.000000074 0.000000335 0.000000155 14 6 -0.000000152 0.000000654 0.000000161 15 6 -0.000000517 0.000000744 -0.000000104 16 6 0.000000022 0.000000359 0.000000038 17 6 -0.000000086 0.000000172 0.000000040 18 6 -0.000000194 -0.000000144 -0.000000153 19 6 -0.000000516 -0.000001660 -0.000001055 20 6 -0.000000211 -0.000000532 -0.000000301 21 6 -0.000000066 -0.000000741 -0.000000300 22 6 0.000000015 -0.000001165 -0.000000599 23 6 -0.000000374 -0.000001290 -0.000000732 24 6 -0.000000475 -0.000001156 -0.000000636 25 6 -0.000000288 -0.000000805 -0.000000549 26 6 0.000000016 0.000000568 0.000000252 27 6 -0.000000145 0.000000436 0.000000041 28 6 -0.000000137 0.000000606 0.000000150 29 6 -0.000000049 0.000000997 0.000000361 30 6 0.000000149 0.000001130 0.000000486 31 6 0.000000198 0.000000901 0.000000483 32 1 0.000000880 -0.000001023 0.000000253 33 1 0.000000818 0.000000217 0.000000713 34 1 -0.000000161 -0.000000106 -0.000000146 35 1 -0.000000022 0.000000862 0.000000330 36 1 -0.000000000 0.000000123 0.000000050 37 1 0.000000035 -0.000000535 -0.000000193 38 1 -0.000000058 -0.000001236 -0.000000562 39 1 -0.000000612 -0.000001294 -0.000000918 40 1 -0.000000501 -0.000000602 -0.000000603 41 1 -0.000000245 0.000000153 -0.000000135 42 1 -0.000000044 0.000001138 0.000000410 43 1 0.000000243 0.000001399 0.000000727 44 1 0.000000583 0.000000437 0.000000554 45 1 0.000000458 0.000000027 0.000000373 46 1 -0.000000697 0.000000538 -0.000000297 47 1 -0.000000684 0.000000977 -0.000000114 48 1 -0.000000568 0.000000984 -0.000000024 ------------------------------------------------------------------- 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 0.000000181 RMS 0.000000042 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= -7.73D-12 DEPred=-1.28D-11 R= 6.03D-01 Trust test= 6.03D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.64359020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.531127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976606 6.695387 2 9 0 -1.994763 10.815129 2.800209 3 9 0 2.386999 9.360154 -0.036055 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111819 11.204080 5.090518 6 7 0 2.122457 10.931596 5.940771 7 7 0 2.691241 12.623089 4.552817 8 7 0 -0.489714 7.380868 6.490454 9 7 0 3.765517 4.212384 11.970406 10 6 0 3.042672 11.807308 5.578963 11 6 0 1.467947 12.209527 4.271983 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352894 8.342838 4.379035 15 6 0 -1.366122 7.118932 3.456151 16 6 0 -1.476020 7.894192 5.808474 17 6 0 -2.183962 7.277353 8.050514 18 6 0 -0.864689 7.031797 7.769187 19 6 0 2.980421 4.692454 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115381 6.360311 10.059257 22 6 0 0.815467 5.786670 10.908696 23 6 0 2.015177 5.282153 10.387290 24 6 0 2.268694 5.360179 9.011600 25 6 0 1.328063 5.933184 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289438 1.978299 28 6 0 1.299923 9.719923 0.665795 29 6 0 0.336116 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000057 11.862261 6.079863 33 1 0 0.813308 12.606023 3.508340 34 1 0 0.898011 7.979856 5.329453 35 1 0 -2.211512 8.977295 4.142466 36 1 0 -2.733958 7.069998 8.957307 37 1 0 -1.029268 6.766994 10.479611 38 1 0 0.623748 5.734158 11.974943 39 1 0 3.197082 4.969547 8.608861 40 1 0 1.518919 5.987294 7.104952 41 1 0 1.958307 8.675429 2.423415 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481951 0.371106 44 1 0 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6.333826 9.519682 4.973116 5.919707 18 C 2.540641 6.346764 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236956 7.970273 9.162800 20 C 3.979680 7.629903 9.467249 4.744796 6.048234 21 C 4.695256 8.721884 10.824800 6.068986 7.046735 22 C 6.069253 9.946374 11.620115 6.954986 7.955334 23 C 6.759236 10.210644 11.198860 6.757186 7.996315 24 C 6.292591 9.301340 9.893122 5.599209 7.131929 25 C 4.977814 7.982399 8.956522 4.461235 6.108825 26 C 5.260864 2.372478 3.623988 2.357417 3.010351 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945795 5.143125 30 C 6.922454 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998878 6.913066 6.801982 4.784000 3.123128 33 H 6.772038 3.404998 5.057164 4.299342 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036869 6.843441 37 H 4.419115 8.734574 11.356698 6.573204 7.301664 38 H 6.765922 10.809653 12.669687 7.977297 8.806450 39 H 7.118196 9.739945 9.729760 5.786031 7.456303 40 H 4.921994 7.361030 7.945044 3.610176 5.607007 41 H 6.555303 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765397 5.434863 44 H 4.146841 2.310685 6.149817 3.359343 2.072134 45 H 3.494245 3.840526 6.765636 2.719265 2.043480 46 H 4.204420 4.648745 5.471405 2.622320 5.176759 47 H 3.462220 4.386515 6.569993 3.940022 5.954566 48 H 4.608834 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430691 0.000000 9 N 9.176271 11.265640 7.627330 0.000000 10 C 1.320823 1.357194 5.736021 9.952684 0.000000 11 C 2.201441 1.321495 5.663037 11.335733 2.085602 12 C 2.431677 3.599826 3.369523 10.035450 3.470145 13 C 3.293655 4.409072 2.965409 10.001797 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734102 6.925360 3.169179 10.357330 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981950 17 C 6.029075 8.036067 2.305424 7.756023 7.344846 18 C 5.241619 7.365610 1.377539 6.858436 6.547523 19 C 8.243691 10.390692 6.482214 1.162477 9.104974 20 C 5.630092 7.867039 2.461140 5.389751 6.853897 21 C 6.547250 8.798886 3.730686 4.829850 7.727620 22 C 7.270403 9.521153 4.875021 3.508333 8.343536 23 C 7.190219 9.401461 5.085707 2.591207 8.170276 24 C 6.363337 8.532828 4.248315 3.508909 7.344897 25 C 5.530694 7.726803 2.867742 4.831016 6.645545 26 C 4.018171 4.363532 4.421577 11.335380 4.647601 27 C 4.390442 4.473141 5.177656 11.501121 4.770114 28 C 5.474494 5.047086 6.526915 12.814303 5.615476 29 C 6.166162 5.501402 7.202038 13.905317 6.288097 30 C 5.907756 5.408294 6.683562 13.778335 6.195126 31 C 4.902533 4.858820 5.358723 12.559635 5.424313 32 H 2.100207 2.150286 6.356847 9.657852 1.081900 33 H 3.230217 2.148920 6.155738 12.279059 3.145710 34 H 3.253575 5.037703 1.905909 8.155899 4.394453 35 H 5.082959 6.123494 3.320574 10.941019 6.138318 36 H 6.898999 8.925757 3.349423 7.712840 8.199072 37 H 6.919418 9.124851 4.072018 5.633691 8.124150 38 H 8.103747 10.335369 5.833616 3.490922 9.145650 39 H 6.619634 8.676639 4.888209 3.492334 7.480582 40 H 5.115241 7.205658 2.520766 5.645366 6.206692 41 H 4.181988 4.544839 4.920315 10.692512 4.576242 42 H 7.113424 6.226752 8.275374 14.906760 7.112723 43 H 6.704635 6.077825 7.445167 14.691807 6.963955 44 H 3.259580 3.955574 4.080084 10.965189 4.116275 45 H 2.520680 4.186070 2.760386 9.208958 3.749308 46 H 5.634808 6.959345 2.985566 9.629305 6.662750 47 H 6.634123 7.914808 3.468625 10.540033 7.738635 48 H 6.076922 6.932238 4.175811 11.318466 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206946 4.782685 4.811627 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374391 8.959088 8.918765 8.913598 9.256464 20 C 7.386081 5.359535 5.276005 4.929745 5.473944 21 C 8.379307 6.405333 6.522835 6.142213 6.763200 22 C 9.258768 7.483801 7.588422 7.339773 7.878749 23 C 9.256617 7.670930 7.620008 7.537296 7.927650 24 C 8.367720 6.824735 6.587856 6.593392 6.867905 25 C 7.390092 5.626445 5.332701 5.231832 5.558176 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661325 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904304 34 H 4.396952 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125455 5.740515 5.870912 4.948538 5.668869 37 H 8.625073 6.561790 6.816828 6.309123 7.040335 38 H 10.098448 8.346810 8.551277 8.271042 8.857031 39 H 8.614855 7.279927 6.928077 7.069145 7.210625 40 H 6.836994 5.136366 4.614052 4.607225 4.787255 41 H 4.018396 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057210 43 H 4.997024 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501356 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401810 26 C 3.860725 6.240628 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214628 7.958928 12.719615 9.088174 31 C 4.527882 6.852950 6.606899 11.479989 7.760443 32 H 6.768061 7.946505 7.060662 8.903978 7.156909 33 H 5.721275 7.616410 7.214048 11.287649 8.079036 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825939 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776669 8.662087 13.614940 9.866107 44 H 3.376792 5.133221 5.001451 9.872548 6.121823 45 H 2.554158 3.920924 3.532023 8.118908 4.475616 46 H 2.763857 4.791738 4.182526 8.565536 5.078162 47 H 2.689344 4.480402 4.393033 9.430197 5.579031 48 H 3.434342 5.703701 5.399234 10.233814 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029989 9.070182 9.021980 7.912646 6.702641 27 C 8.693311 9.599907 9.351900 8.128959 7.045061 28 C 10.076071 10.982814 10.710409 9.465640 8.406338 29 C 10.839059 11.845451 11.699287 10.509173 9.368521 30 C 10.323055 11.429469 11.446219 10.350776 9.121012 31 C 8.969701 10.100023 10.178276 9.135253 7.873620 32 H 7.940016 8.388805 8.111196 7.339602 6.831242 33 H 9.098676 10.063243 10.119463 9.214460 8.156657 34 H 5.101072 5.995401 5.840152 4.722254 3.528106 35 H 6.800794 8.069979 8.397429 7.540838 6.166307 36 H 2.928292 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656839 7.381829 6.399257 42 H 11.916349 12.911691 12.736610 11.525919 10.407265 43 H 11.054635 12.213251 12.312958 11.263365 10.000963 44 H 7.088638 8.245730 8.555104 7.776982 6.541134 45 H 5.419251 6.517943 6.812288 6.091309 4.901676 46 H 6.433250 7.420243 7.299551 6.144491 4.914648 47 H 6.774068 7.930415 8.086448 7.124092 5.812643 48 H 7.825997 8.928266 8.927691 7.816099 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181271 7.194998 33 H 3.148046 3.671404 4.080004 4.070446 3.593776 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335445 9.140005 10.509800 11.159172 10.518711 38 H 10.049597 10.624892 12.010010 12.843271 12.381180 39 H 8.134134 8.165339 9.447623 10.583619 10.567285 40 H 5.881399 6.107206 7.446020 8.457266 8.301776 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438064 5.221076 47 H 4.004030 4.723070 5.635209 5.956308 5.402182 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025821 4.972430 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850857 8.751710 8.539433 5.213479 5.205135 37 H 9.141934 8.403192 9.278360 5.631124 6.814876 38 H 11.035670 9.149048 10.906046 7.020036 8.938922 39 H 9.429269 7.385804 9.487543 5.010210 8.078590 40 H 7.113803 6.459264 7.565784 2.740114 5.624281 41 H 3.368892 5.262533 4.235287 3.170663 4.520359 42 H 3.389605 7.961206 4.837420 6.929718 6.060475 43 H 2.135752 7.984408 4.096578 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786425 2.555020 3.024797 46 H 4.246088 7.405782 6.245016 2.639538 3.062179 47 H 4.424393 8.587178 6.821990 3.871031 2.512281 48 H 3.062548 7.870446 5.725249 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959089 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801705 10.082847 7.316274 5.416264 42 H 11.087529 12.242301 13.914815 11.558845 9.475852 43 H 9.723421 11.167102 13.133736 11.532091 9.223459 44 H 6.023888 7.103672 9.055071 8.290367 6.096570 45 H 4.826069 5.525858 7.338637 6.660666 4.587144 46 H 5.803144 6.868301 8.444932 6.372308 4.036965 47 H 5.371107 6.958238 8.858591 7.544069 5.157589 48 H 6.700433 8.105744 9.917378 8.081585 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772397 0.000000 46 H 3.490526 6.393231 6.056354 4.762131 4.403986 47 H 4.891518 6.870275 5.982081 4.903900 4.822650 48 H 3.550612 5.129083 4.542024 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598774824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1396 612. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000056 0.000000602 0.000000253 2 9 0.000000364 0.000001049 0.000000622 3 9 -0.000000285 0.000000471 -0.000000066 4 8 -0.000000104 -0.000000030 -0.000000042 5 7 0.000000828 -0.000000309 0.000000596 6 7 0.000000324 -0.000000282 0.000000022 7 7 0.000001280 -0.000000255 0.000000445 8 7 -0.000000157 -0.000000034 -0.000000034 9 7 -0.000000406 -0.000002067 -0.000001076 10 6 0.000000837 -0.000000862 0.000000470 11 6 0.000000417 -0.000000327 0.000000680 12 6 0.000000592 0.000000349 0.000000373 13 6 -0.000000000 0.000000374 0.000000152 14 6 -0.000000152 0.000000593 0.000000070 15 6 -0.000000566 0.000000830 -0.000000084 16 6 -0.000000136 0.000000347 0.000000161 17 6 -0.000000043 0.000000118 0.000000033 18 6 -0.000000054 -0.000000053 -0.000000314 19 6 -0.000000486 -0.000001639 -0.000001035 20 6 -0.000000205 -0.000000544 -0.000000411 21 6 -0.000000128 -0.000000715 -0.000000386 22 6 -0.000000232 -0.000001109 -0.000000514 23 6 -0.000000190 -0.000001399 -0.000000696 24 6 -0.000000430 -0.000001104 -0.000000773 25 6 -0.000000473 -0.000000675 -0.000000587 26 6 0.000000013 0.000000548 0.000000191 27 6 -0.000000182 0.000000414 0.000000111 28 6 -0.000000183 0.000000651 0.000000111 29 6 -0.000000011 0.000000979 0.000000345 30 6 0.000000103 0.000001123 0.000000608 31 6 0.000000132 0.000000905 0.000000472 32 1 0.000000930 -0.000001002 0.000000250 33 1 0.000000828 0.000000298 0.000000629 34 1 -0.000000124 -0.000000128 -0.000000172 35 1 -0.000000011 0.000000884 0.000000322 36 1 -0.000000063 0.000000134 0.000000013 37 1 0.000000049 -0.000000617 -0.000000184 38 1 -0.000000092 -0.000001276 -0.000000523 39 1 -0.000000566 -0.000001260 -0.000000931 40 1 -0.000000447 -0.000000580 -0.000000537 41 1 -0.000000260 0.000000145 -0.000000128 42 1 -0.000000047 0.000001143 0.000000395 43 1 0.000000252 0.000001402 0.000000712 44 1 0.000000575 0.000000411 0.000000629 45 1 0.000000461 0.000000014 0.000000274 46 1 -0.000000664 0.000000535 -0.000000281 47 1 -0.000000669 0.000000976 -0.000000116 48 1 -0.000000566 0.000000972 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 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 0.000000346 RMS 0.000000060 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -2.14D-11 DEPred=-1.53D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.22895871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 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-0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.505545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976596 6.695387 2 9 0 -1.994763 10.815141 2.800212 3 9 0 2.386981 9.360134 -0.036064 4 8 0 1.081032 8.426395 4.479608 5 7 0 1.111833 11.204071 5.090521 6 7 0 2.122454 10.931587 5.940792 7 7 0 2.691285 12.623044 4.552814 8 7 0 -0.489717 7.380879 6.490457 9 7 0 3.765532 4.212416 11.970408 10 6 0 3.042689 11.807277 5.578980 11 6 0 1.467987 12.209497 4.271972 12 6 0 -0.110350 10.433934 5.116187 13 6 0 -0.055260 9.193686 4.184244 14 6 0 -1.352902 8.342849 4.379039 15 6 0 -1.366139 7.118944 3.456153 16 6 0 -1.476025 7.894199 5.808477 17 6 0 -2.183969 7.277340 8.050511 18 6 0 -0.864693 7.031796 7.769187 19 6 0 2.980432 4.692479 11.260119 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115408 6.360256 10.059250 22 6 0 0.815443 5.786622 10.908689 23 6 0 2.015184 5.282170 10.387291 24 6 0 2.268727 5.360254 9.011610 25 6 0 1.328091 5.933251 8.170891 26 6 0 0.068973 9.646648 2.734862 27 6 0 1.185368 9.289430 1.978294 28 6 0 1.299909 9.719911 0.665789 29 6 0 0.336105 10.505725 0.054412 30 6 0 -0.782379 10.869073 0.796877 31 6 0 -0.895021 10.438607 2.108456 32 1 0 4.000068 11.862224 6.079893 33 1 0 0.813366 12.605990 3.508312 34 1 0 0.898006 7.979860 5.329453 35 1 0 -2.211517 8.977310 4.142474 36 1 0 -2.733967 7.069978 8.957301 37 1 0 -1.029322 6.766886 10.479598 38 1 0 0.623702 5.734065 11.974929 39 1 0 3.197139 4.969672 8.608876 40 1 0 1.518969 5.987404 7.104967 41 1 0 1.958293 8.675417 2.423409 42 1 0 0.459672 10.823437 -0.974746 43 1 0 -1.569168 11.481957 0.371106 44 1 0 -0.941521 11.084434 4.839187 45 1 0 -0.251353 10.109636 6.148700 46 1 0 -0.485244 6.498890 3.638138 47 1 0 -2.260594 6.517151 3.635749 48 1 0 -1.365675 7.427288 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916310 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441381 3.879139 5.595353 2.844230 0.000000 6 N 5.931140 5.179602 6.185649 3.081494 1.348542 7 N 7.626791 5.319697 5.638882 4.495568 2.190270 8 N 2.553703 5.260915 7.401913 2.757512 4.375108 9 N 9.342813 12.683433 13.136011 9.004235 10.161605 10 C 7.211569 5.837963 6.160128 4.060428 2.081023 11 C 6.590697 4.012598 5.246198 3.808504 1.344526 12 C 4.083935 3.009995 5.825409 2.419676 1.444818 13 C 4.031227 2.882071 4.878857 1.402546 2.495012 14 C 2.845494 3.002817 5.874924 2.437443 3.842878 15 C 3.712538 3.806218 5.595036 2.957285 5.049729 16 C 1.734629 4.225003 7.157545 2.930473 4.262361 17 C 1.713050 6.333836 9.519680 4.973119 5.919718 18 C 2.540641 6.346768 8.770204 4.068425 5.337581 19 C 8.183175 11.567610 12.236950 7.970269 9.162775 20 C 3.979681 7.629905 9.467247 4.744795 6.048225 21 C 4.695255 8.721903 10.824813 6.069003 7.046767 22 C 6.069252 9.946389 11.620126 6.955000 7.955355 23 C 6.759237 10.210642 11.198855 6.757182 7.996295 24 C 6.292594 9.301323 9.893100 5.599186 7.131868 25 C 4.977817 7.982381 8.956500 4.461208 6.108764 26 C 5.260870 2.372478 3.623988 2.357417 3.010357 27 C 6.418400 3.621681 2.346596 2.648072 3.654752 28 C 7.588171 4.075556 1.343042 4.033151 4.670798 29 C 7.835369 3.614983 2.350884 4.945795 5.143135 30 C 6.922461 2.342249 3.607705 4.795986 4.704852 31 C 5.602156 1.352677 4.066154 3.684582 3.675066 32 H 7.998879 6.913081 6.802017 4.783994 3.123128 33 H 6.772072 3.405016 5.057118 4.299311 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240115 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244475 10.599507 6.036872 6.843456 37 H 4.419112 8.734611 11.356726 6.573237 7.301733 38 H 6.765919 10.809678 12.669708 7.977320 8.806493 39 H 7.118199 9.739915 9.729723 5.785992 7.456209 40 H 4.922000 7.360997 7.945003 3.610121 5.606903 41 H 6.555302 4.510770 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595554 5.990148 6.112090 43 H 7.364171 2.554668 4.507664 5.765397 5.434874 44 H 4.146873 2.310683 6.149814 3.359343 2.072135 45 H 3.494261 3.840520 6.765639 2.719268 2.043479 46 H 4.204410 4.648740 5.471394 2.622321 5.176755 47 H 3.462201 4.386514 6.569987 3.940023 5.954565 48 H 4.608823 3.468036 4.877587 3.358114 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442195 6.430671 0.000000 9 N 9.176232 11.265584 7.627330 0.000000 10 C 1.320823 1.357194 5.735999 9.952627 0.000000 11 C 2.201441 1.321496 5.663023 11.335693 2.085602 12 C 2.431675 3.599826 3.369522 10.035442 3.470144 13 C 3.293660 4.409064 2.965408 10.001793 4.286424 14 C 4.606380 5.891156 2.475593 10.044288 5.723927 15 C 5.734105 6.925350 3.169184 10.357340 6.776771 16 C 4.710869 6.426908 1.304377 8.888130 5.981942 17 C 6.029072 8.036077 2.305424 7.756025 7.344845 18 C 5.241606 7.365601 1.377539 6.858437 6.547507 19 C 8.243654 10.390641 6.482215 1.162477 9.104920 20 C 5.630072 7.867018 2.461140 5.389752 6.853870 21 C 6.547273 8.798913 3.730691 4.829850 7.727641 22 C 7.270415 9.521166 4.875025 3.508333 8.343543 23 C 7.190186 9.401418 5.085708 2.591207 8.170229 24 C 6.363259 8.532733 4.248311 3.508909 7.344799 25 C 5.530617 7.726715 2.867737 4.831016 6.645452 26 C 4.018189 4.363531 4.421576 11.335375 4.647613 27 C 4.390467 4.473134 5.177653 11.501116 4.770129 28 C 5.474523 5.047085 6.526913 12.814297 5.615498 29 C 6.166188 5.501412 7.202036 13.905311 6.288123 30 C 5.907777 5.408310 6.683562 13.778330 6.195150 31 C 4.902550 4.858832 5.358722 12.559631 5.424330 32 H 2.100207 2.150286 6.356822 9.657781 1.081900 33 H 3.230216 2.148920 6.155729 12.279025 3.145710 34 H 3.253568 5.037676 1.905907 8.155895 4.394435 35 H 5.082957 6.123498 3.320574 10.941018 6.138317 36 H 6.898998 8.925772 3.349423 7.712845 8.199074 37 H 6.919479 9.124926 4.072028 5.633689 8.124215 38 H 8.103783 10.335412 5.833621 3.490922 9.145686 39 H 6.619520 8.676499 4.888203 3.492335 7.480439 40 H 5.115119 7.205521 2.520757 5.645365 6.206552 41 H 4.182013 4.544821 4.920311 10.692506 4.576253 42 H 7.113452 6.226764 8.275373 14.906754 7.112751 43 H 6.704654 6.077847 7.445167 14.691803 6.963979 44 H 3.259576 3.955580 4.080090 10.965185 4.116276 45 H 2.520672 4.186071 2.760385 9.208955 3.749304 46 H 5.634812 6.959327 2.985573 9.629319 6.662743 47 H 6.634123 7.914800 3.468630 10.540045 7.738630 48 H 6.076932 6.932232 4.175816 11.318477 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379807 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883159 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965567 2.519003 1.503243 2.479218 17 C 7.206963 4.782702 4.811632 3.912248 4.669267 18 C 6.669370 4.379724 4.263891 3.667466 4.342960 19 C 10.374356 8.959082 8.918761 8.913599 9.256474 20 C 7.386069 5.359539 5.276006 4.929746 5.473947 21 C 8.379340 6.405368 6.522855 6.142219 6.763196 22 C 9.258788 7.483828 7.588436 7.339778 7.878748 23 C 9.256588 7.670926 7.620006 7.537297 7.927658 24 C 8.367645 6.824702 6.587836 6.593389 6.867921 25 C 7.390021 5.626409 5.332678 5.231828 5.558192 26 C 3.299718 2.514494 1.523586 2.534746 2.994845 27 C 3.723926 3.582617 2.532694 3.619725 3.661320 28 C 4.385298 4.722785 3.806957 4.766753 4.653921 29 C 4.687410 5.081933 4.350877 5.121834 5.093110 30 C 4.351686 4.392881 3.848360 4.420315 4.634220 31 C 3.660692 3.108404 2.562016 3.123685 3.613641 32 H 3.130593 4.456936 5.211551 6.628212 7.627509 33 H 1.081163 2.855930 3.585416 4.860581 5.904289 34 H 4.396928 2.661718 1.921872 2.470148 3.062153 35 H 4.899240 2.735831 2.167489 1.093492 2.153886 36 H 8.125477 5.740533 5.870918 4.948537 5.668860 37 H 8.625149 6.561854 6.816865 6.309135 7.040325 38 H 10.098495 8.346853 8.551301 8.271049 8.857025 39 H 8.614741 7.279871 6.928042 7.069138 7.210647 40 H 6.836878 5.136298 4.614007 4.607216 4.787282 41 H 4.018371 3.823966 2.724617 3.859935 3.813269 42 H 5.519592 6.129934 5.434742 6.172662 6.057204 43 H 4.997037 5.073686 4.697672 5.095518 5.347394 44 H 2.719050 1.091203 2.188455 2.810206 4.221160 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068598 4.220159 2.782992 2.168397 1.092503 47 H 6.834465 4.707063 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025726 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762398 2.485251 3.716595 1.401809 26 C 3.860726 6.240632 5.749226 10.281070 6.755798 27 C 4.868263 7.229990 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983922 8.545633 12.897836 9.538791 30 C 5.869169 8.214633 7.958930 12.719611 9.088174 31 C 4.527884 6.852956 6.606902 11.479986 7.760444 32 H 6.768049 7.946497 7.060640 8.903912 7.156874 33 H 5.721280 7.616436 7.214053 11.287619 8.079030 34 H 2.423391 4.170882 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825946 2.737561 2.728298 4.581540 2.162643 38 H 6.862956 5.066140 4.646256 2.673955 3.406734 39 H 6.183329 5.881618 4.632053 2.674489 3.407300 40 H 3.779781 4.033577 2.685850 4.591078 2.151785 41 H 4.885031 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050816 9.622205 13.915272 10.609182 43 H 6.515035 8.776676 8.662090 13.614936 9.866108 44 H 3.376805 5.133248 5.001467 9.872546 6.121833 45 H 2.554160 3.920942 3.532033 8.118905 4.475622 46 H 2.763857 4.791731 4.182527 8.565549 5.078168 47 H 2.689342 4.480388 4.393029 9.430207 5.579032 48 H 3.434341 5.703694 5.399234 10.233824 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414937 2.789237 2.410069 1.385615 0.000000 26 C 8.030007 9.070196 9.021977 7.912626 6.702619 27 C 8.693326 9.599920 9.351896 8.128937 7.045039 28 C 10.076086 10.982826 10.710405 9.465619 8.406316 29 C 10.839075 11.845464 11.699283 10.509153 9.368500 30 C 10.323072 11.429482 11.446217 10.350757 9.120993 31 C 8.969719 10.100037 10.178274 9.135234 7.873601 32 H 7.940030 8.388805 8.111138 7.339490 6.831139 33 H 9.098714 10.063268 10.119440 9.214394 8.156595 34 H 5.101088 5.995413 5.840149 4.722233 3.528081 35 H 6.800799 8.069984 8.397428 7.540833 6.166301 36 H 2.928284 4.248909 5.272150 5.287065 4.290794 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244166 9.036106 8.656835 7.381806 6.399233 42 H 11.916365 12.911704 12.736606 11.525899 10.407245 43 H 11.054653 12.213266 12.312957 11.263347 10.000945 44 H 7.088679 8.245761 8.555105 7.776955 6.541107 45 H 5.419292 6.517974 6.812288 6.091279 4.901642 46 H 6.433247 7.420244 7.299563 6.144513 4.914670 47 H 6.774053 7.930405 8.086457 7.124117 5.812669 48 H 7.825996 8.928267 8.927699 7.816114 6.534646 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617073 5.600439 6.418168 7.181304 7.195026 33 H 3.148023 3.671363 4.079964 4.070419 3.593767 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294823 8.306244 9.593929 10.024527 9.210555 37 H 8.335479 9.140036 10.509830 11.159204 10.518745 38 H 10.049620 10.624914 12.010033 12.843294 12.381204 39 H 8.134099 8.165302 9.447586 10.583584 10.567252 40 H 5.881358 6.107163 7.445979 8.457229 8.301740 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986112 4.051170 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321361 3.651457 4.732505 5.438054 5.221068 47 H 4.004027 4.723065 5.635204 5.956304 5.402179 48 H 2.662843 3.187457 3.923788 4.232178 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462267 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025804 4.972404 0.000000 35 H 2.829448 7.117591 4.766486 3.474616 0.000000 36 H 7.850864 8.751704 8.539466 5.213482 5.205135 37 H 9.141969 8.403252 9.278441 5.631154 6.814888 38 H 11.035694 9.149079 10.906096 7.020056 8.938929 39 H 9.429236 7.385643 9.487438 5.010176 8.078581 40 H 7.113767 6.459113 7.565678 2.740059 5.624271 41 H 3.368893 5.262552 4.235242 3.170663 4.520358 42 H 3.389605 7.961244 4.837395 6.929718 6.060476 43 H 2.135752 7.984438 4.096581 6.552621 4.572645 44 H 2.806448 5.153990 2.676937 3.641785 2.557004 45 H 4.104401 4.599008 3.786431 2.555022 3.024789 46 H 4.246082 7.405777 6.244990 2.639544 3.062179 47 H 4.424391 8.587173 6.821982 3.871034 2.512283 48 H 3.062543 7.870453 5.725231 3.737053 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305444 0.000000 38 H 4.707939 2.456669 0.000000 39 H 6.301644 4.959088 4.305484 0.000000 40 H 4.763463 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801734 10.082868 7.316235 5.416217 42 H 11.087531 12.242332 13.914837 11.558810 9.475816 43 H 9.723428 11.167137 13.133760 11.532059 9.223426 44 H 6.023917 7.103743 9.055119 8.290318 6.096514 45 H 4.826088 5.525929 7.338684 6.660615 4.587078 46 H 5.803136 6.868291 8.444928 6.372338 4.037002 47 H 5.371091 6.958209 8.858573 7.544106 5.157635 48 H 6.700425 8.105738 9.917376 8.081605 5.697165 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986090 4.529428 0.000000 45 H 4.562599 7.194342 6.082803 1.772396 0.000000 46 H 3.490517 6.393221 6.056347 4.762133 4.403988 47 H 4.891513 6.870271 5.982079 4.903906 4.822647 48 H 3.550610 5.129076 4.542017 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602998950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000027 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2412 2234. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000613 0.000000153 2 9 0.000000261 0.000001082 0.000000657 3 9 -0.000000351 0.000000510 -0.000000031 4 8 -0.000000166 0.000000018 -0.000000132 5 7 0.000000611 0.000000122 0.000000277 6 7 0.000000881 -0.000000765 0.000000386 7 7 0.000000580 -0.000000457 0.000000486 8 7 -0.000000325 0.000000088 -0.000000166 9 7 -0.000000466 -0.000002022 -0.000001134 10 6 0.000000817 -0.000000683 0.000000374 11 6 0.000001023 0.000000079 0.000000452 12 6 0.000000322 0.000000034 0.000000432 13 6 0.000000106 0.000000287 0.000000146 14 6 -0.000000151 0.000000659 0.000000173 15 6 -0.000000508 0.000000732 -0.000000108 16 6 0.000000040 0.000000399 -0.000000044 17 6 -0.000000045 0.000000180 0.000000037 18 6 -0.000000183 -0.000000200 -0.000000073 19 6 -0.000000381 -0.000001751 -0.000000933 20 6 -0.000000238 -0.000000518 -0.000000294 21 6 -0.000000064 -0.000000736 -0.000000322 22 6 -0.000000039 -0.000001129 -0.000000593 23 6 -0.000000438 -0.000001252 -0.000000764 24 6 -0.000000481 -0.000001149 -0.000000725 25 6 -0.000000284 -0.000000815 -0.000000539 26 6 0.000000034 0.000000573 0.000000259 27 6 -0.000000138 0.000000444 0.000000022 28 6 -0.000000133 0.000000594 0.000000173 29 6 -0.000000046 0.000001001 0.000000357 30 6 0.000000153 0.000001137 0.000000461 31 6 0.000000209 0.000000899 0.000000487 32 1 0.000000879 -0.000001023 0.000000256 33 1 0.000000867 0.000000175 0.000000781 34 1 -0.000000172 -0.000000092 -0.000000145 35 1 -0.000000024 0.000000861 0.000000335 36 1 0.000000012 0.000000115 0.000000058 37 1 0.000000036 -0.000000524 -0.000000192 38 1 -0.000000050 -0.000001235 -0.000000555 39 1 -0.000000605 -0.000001307 -0.000000915 40 1 -0.000000506 -0.000000608 -0.000000614 41 1 -0.000000247 0.000000158 -0.000000141 42 1 -0.000000043 0.000001137 0.000000413 43 1 0.000000240 0.000001400 0.000000729 44 1 0.000000579 0.000000435 0.000000539 45 1 0.000000450 0.000000031 0.000000413 46 1 -0.000000702 0.000000539 -0.000000301 47 1 -0.000000687 0.000000977 -0.000000114 48 1 -0.000000568 0.000000984 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 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 0.000000307 RMS 0.000000059 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= 5.59D-11 DEPred=-2.51D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.11557278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045105D-03 Quartic linear search produced a step of -0.86977. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 -0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 -0.00000 0.00000 2.55619 R4 2.53798 -0.00000 -0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 0.00000 2.73031 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 2.49727 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 0.00000 -0.00000 2.46492 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 2.84072 -0.00000 -0.00000 0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 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 1.56490 0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 0.00000 1.85601 A3 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 -0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 -0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 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 1.94610 0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 0.00000 -0.00000 1.92706 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 1.92399 0.00000 0.00000 -0.00000 0.00000 1.92399 A34 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A36 1.89653 -0.00000 0.00000 -0.00000 0.00000 1.89654 A37 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 -0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 0.00000 -0.00000 2.24917 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 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 -0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A56 2.09373 -0.00000 -0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A63 2.10857 -0.00000 -0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 0.00000 2.09168 A66 2.10019 -0.00000 -0.00000 0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 0.00000 2.08686 A71 2.10178 -0.00000 -0.00000 0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 0.00000 2.06980 A73 2.07638 -0.00000 -0.00000 0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A75 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 -0.00000 0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 0.00000 2.11984 A78 2.08260 -0.00000 -0.00000 0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 -0.00000 0.00000 2.11945 A80 2.08113 -0.00000 -0.00000 0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 0.00000 2.08272 A82 2.05318 -0.00000 -0.00000 0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00001 -0.00000 0.00000 3.11755 D3 0.00669 -0.00000 -0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11116 0.00000 0.00000 -0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 -0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D12 -3.10849 -0.00000 -0.00000 0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 -0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00001 0.00000 0.00002 -1.56081 D15 2.57679 0.00000 0.00002 0.00001 0.00002 2.57681 D16 0.53666 0.00000 0.00002 0.00001 0.00002 0.53668 D17 1.54075 0.00000 0.00002 0.00001 0.00002 1.54078 D18 -0.60482 0.00000 0.00002 0.00001 0.00003 -0.60480 D19 -2.64495 0.00000 0.00002 0.00001 0.00003 -2.64492 D20 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 -0.00000 -0.00000 0.00000 0.00000 3.13284 D26 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D27 -3.12468 -0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 -0.00088 D83 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D87 -3.11741 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 -0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D93 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 -0.00000 -0.00000 -0.00000 -3.13302 D99 3.13780 -0.00000 -0.00000 0.00000 -0.00000 3.13780 D100 0.00485 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14079 D119 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 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 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.652677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976592 6.695383 2 9 0 -1.994760 10.815136 2.800213 3 9 0 2.386994 9.360148 -0.036057 4 8 0 1.081037 8.426393 4.479610 5 7 0 1.111824 11.204078 5.090518 6 7 0 2.122464 10.931591 5.940766 7 7 0 2.691247 12.623085 4.552813 8 7 0 -0.489714 7.380872 6.490455 9 7 0 3.765521 4.212398 11.970410 10 6 0 3.042680 11.807301 5.578956 11 6 0 1.467950 12.209527 4.271984 12 6 0 -0.110350 10.433928 5.116191 13 6 0 -0.055255 9.193683 4.184246 14 6 0 -1.352895 8.342841 4.379036 15 6 0 -1.366125 7.118936 3.456151 16 6 0 -1.476022 7.894192 5.808474 17 6 0 -2.183968 7.277337 8.050509 18 6 0 -0.864691 7.031792 7.769185 19 6 0 2.980423 4.692464 11.260121 20 6 0 0.122878 6.437196 8.679385 21 6 0 -0.115385 6.360306 10.059256 22 6 0 0.815463 5.786667 10.908696 23 6 0 2.015178 5.282159 10.387292 24 6 0 2.268698 5.360191 9.011603 25 6 0 1.328065 5.933191 8.170884 26 6 0 0.068979 9.646648 2.734866 27 6 0 1.185377 9.289436 1.978299 28 6 0 1.299920 9.719920 0.665795 29 6 0 0.336114 10.505732 0.054417 30 6 0 -0.782373 10.869074 0.796881 31 6 0 -0.895016 10.438605 2.108459 32 1 0 4.000068 11.862250 6.079853 33 1 0 0.813310 12.606026 3.508344 34 1 0 0.898010 7.979855 5.329454 35 1 0 -2.211512 8.977300 4.142468 36 1 0 -2.733966 7.069973 8.957298 37 1 0 -1.029277 6.766982 10.479608 38 1 0 0.623741 5.734151 11.974942 39 1 0 3.197090 4.969566 8.608865 40 1 0 1.518925 5.987305 7.104954 41 1 0 1.958303 8.675424 2.423414 42 1 0 0.459683 10.823446 -0.974739 43 1 0 -1.569163 11.481957 0.371110 44 1 0 -0.941529 11.084420 4.839197 45 1 0 -0.251345 10.109628 6.148705 46 1 0 -0.485230 6.498884 3.638142 47 1 0 -2.260581 6.517142 3.635741 48 1 0 -1.365655 7.427280 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792564 0.000000 5 N 5.441379 3.879128 5.595347 2.844238 0.000000 6 N 5.931153 5.179591 6.185614 3.081487 1.348542 7 N 7.626787 5.319676 5.638888 4.495593 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375117 9 N 9.342812 12.683434 13.136016 9.004237 10.161625 10 C 7.211578 5.837945 6.160101 4.060436 2.081023 11 C 6.590686 4.012580 5.246219 3.808531 1.344526 12 C 4.083928 3.009996 5.825409 2.419677 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437442 3.842879 15 C 3.712543 3.806222 5.595038 2.957282 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262364 17 C 1.713050 6.333831 9.519681 4.973118 5.919720 18 C 2.540641 6.346765 8.770205 4.068424 5.337587 19 C 8.183174 11.567609 12.236954 7.970271 9.162793 20 C 3.979680 7.629902 9.467248 4.744795 6.048235 21 C 4.695256 8.721884 10.824800 6.068986 7.046739 22 C 6.069253 9.946373 11.620115 6.954986 7.955336 23 C 6.759236 10.210641 11.198859 6.757184 7.996311 24 C 6.292591 9.301337 9.893119 5.599205 7.131920 25 C 4.977814 7.982396 8.956519 4.461231 6.108818 26 C 5.260868 2.372478 3.623988 2.357418 3.010350 27 C 6.418399 3.621681 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835367 3.614983 2.350884 4.945796 5.143124 30 C 6.922458 2.342249 3.607705 4.795986 4.704840 31 C 5.602153 1.352677 4.066154 3.684582 3.675055 32 H 7.998894 6.913063 6.801976 4.783997 3.123128 33 H 6.772050 3.404995 5.057172 4.299345 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240127 35 H 2.843549 2.286104 6.225183 3.355301 4.111193 36 H 2.447726 7.244471 10.599508 6.036871 6.843458 37 H 4.419114 8.734575 11.356699 6.573206 7.301672 38 H 6.765922 10.809653 12.669688 7.977298 8.806453 39 H 7.118196 9.739940 9.729755 5.786025 7.456289 40 H 4.921995 7.361027 7.945039 3.610169 5.606996 41 H 6.555303 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112079 43 H 7.364167 2.554668 4.507664 5.765397 5.434862 44 H 4.146854 2.310685 6.149819 3.359343 2.072134 45 H 3.494261 3.840526 6.765636 2.719264 2.043480 46 H 4.204413 4.648745 5.471401 2.622318 5.176758 47 H 3.462209 4.386516 6.569987 3.940021 5.954566 48 H 4.608829 3.468043 4.877585 3.358107 5.253477 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430689 0.000000 9 N 9.176263 11.265632 7.627330 0.000000 10 C 1.320823 1.357194 5.736019 9.952675 0.000000 11 C 2.201441 1.321496 5.663036 11.335725 2.085602 12 C 2.431676 3.599826 3.369521 10.035444 3.470145 13 C 3.293652 4.409072 2.965407 10.001794 4.286423 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734100 6.925358 3.169181 10.357333 6.776771 16 C 4.710880 6.426915 1.304377 8.888129 5.981954 17 C 6.029091 8.036082 2.305424 7.756023 7.344862 18 C 5.241626 7.365616 1.377539 6.858436 6.547529 19 C 8.243684 10.390685 6.482214 1.162477 9.104967 20 C 5.630094 7.867041 2.461139 5.389751 6.853899 21 C 6.547257 8.798892 3.730686 4.829850 7.727628 22 C 7.270407 9.521156 4.875021 3.508333 8.343540 23 C 7.190214 9.401457 5.085707 2.591207 8.170271 24 C 6.363326 8.532818 4.248315 3.508909 7.344886 25 C 5.530686 7.726796 2.867742 4.831016 6.645537 26 C 4.018168 4.363530 4.421576 11.335377 4.647598 27 C 4.390439 4.473141 5.177654 11.501119 4.770110 28 C 5.474490 5.047085 6.526914 12.814301 5.615472 29 C 6.166158 5.501400 7.202036 13.905314 6.288093 30 C 5.907752 5.408291 6.683561 13.778332 6.195122 31 C 4.902530 4.858817 5.358722 12.559632 5.424309 32 H 2.100207 2.150286 6.356846 9.657842 1.081900 33 H 3.230216 2.148920 6.155737 12.279052 3.145710 34 H 3.253572 5.037703 1.905908 8.155896 4.394452 35 H 5.082960 6.123494 3.320574 10.941019 6.138318 36 H 6.899019 8.925776 3.349423 7.712840 8.199092 37 H 6.919430 9.124863 4.072017 5.633691 8.124164 38 H 8.103754 10.335375 5.833615 3.490922 9.145658 39 H 6.619616 8.676623 4.888209 3.492334 7.480563 40 H 5.115227 7.205646 2.520767 5.645366 6.206678 41 H 4.181985 4.544840 4.920313 10.692510 4.576239 42 H 7.113420 6.226750 8.275373 14.906757 7.112719 43 H 6.704631 6.077822 7.445166 14.691804 6.963951 44 H 3.259580 3.955574 4.080081 10.965182 4.116276 45 H 2.520680 4.186070 2.760384 9.208951 3.749308 46 H 5.634805 6.959344 2.985568 9.629309 6.662747 47 H 6.634122 7.914806 3.468629 10.540040 7.738633 48 H 6.076918 6.932235 4.175813 11.318469 6.976687 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541645 1.563888 0.000000 15 C 5.883169 3.914317 2.559898 1.532918 0.000000 16 C 5.445171 2.965565 2.519002 1.503242 2.479218 17 C 7.206958 4.782695 4.811630 3.912248 4.669270 18 C 6.669375 4.379719 4.263889 3.667465 4.342959 19 C 10.374385 8.959083 8.918762 8.913598 9.256467 20 C 7.386082 5.359535 5.276005 4.929745 5.473945 21 C 8.379311 6.405335 6.522836 6.142212 6.763199 22 C 9.258770 7.483801 7.588421 7.339772 7.878749 23 C 9.256612 7.670925 7.620006 7.537296 7.927652 24 C 8.367711 6.824728 6.587852 6.593392 6.867909 25 C 7.390086 5.626439 5.332698 5.231833 5.558179 26 C 3.299727 2.514494 1.523586 2.534746 2.994846 27 C 3.723946 3.582616 2.532694 3.619725 3.661322 28 C 4.385313 4.722785 3.806957 4.766753 4.653923 29 C 4.687413 5.081933 4.350877 5.121834 5.093113 30 C 4.351678 4.392881 3.848360 4.420315 4.634223 31 C 3.660685 3.108404 2.562016 3.123684 3.613644 32 H 3.130593 4.456936 5.211547 6.628215 7.627507 33 H 1.081163 2.855929 3.585434 4.860586 5.904305 34 H 4.396953 2.661719 1.921873 2.470148 3.062148 35 H 4.899236 2.735834 2.167490 1.093492 2.153886 36 H 8.125471 5.740528 5.870917 4.948538 5.668863 37 H 8.625081 6.561795 6.816830 6.309123 7.040332 38 H 10.098452 8.346811 8.551277 8.271042 8.857031 39 H 8.614842 7.279917 6.928071 7.069145 7.210630 40 H 6.836984 5.136357 4.614047 4.607225 4.787260 41 H 4.018400 3.823965 2.724617 3.859936 3.813270 42 H 5.519595 6.129934 5.434742 6.172662 6.057207 43 H 4.997023 5.073687 4.697672 5.095517 5.347397 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732522 4.175742 46 H 6.068617 4.220158 2.782993 2.168397 1.092503 47 H 6.834471 4.707063 3.511152 2.170152 1.092914 48 H 5.862964 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240630 5.749225 10.281071 6.755797 27 C 4.868264 7.229990 6.544776 10.512210 7.359941 28 C 6.122604 8.522774 7.897450 11.846482 8.739527 29 C 6.573671 8.983920 8.545632 12.897839 9.538790 30 C 5.869168 8.214630 7.958928 12.719612 9.088173 31 C 4.527882 6.852953 6.606899 11.479987 7.760442 32 H 6.768064 7.946522 7.060669 8.903970 7.156911 33 H 5.721278 7.616421 7.214052 11.287644 8.079037 34 H 2.423392 4.170882 3.155666 7.093391 3.768642 35 H 2.118878 4.261856 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737571 2.728297 4.581541 2.162642 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746594 6.893158 42 H 7.638027 10.050815 9.622204 13.915275 10.609182 43 H 6.515033 8.776672 8.662087 13.614937 9.866106 44 H 3.376794 5.133231 5.001453 9.872542 6.121822 45 H 2.554162 3.920938 3.532027 8.118901 4.475616 46 H 2.763856 4.791731 4.182523 8.565540 5.078162 47 H 2.689343 4.480395 4.393032 9.430203 5.579032 48 H 3.434341 5.703697 5.399232 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029989 9.070181 9.021978 7.912643 6.702638 27 C 8.693311 9.599907 9.351898 8.128956 7.045058 28 C 10.076071 10.982814 10.710407 9.465637 8.406335 29 C 10.839059 11.845451 11.699285 10.509170 9.368518 30 C 10.323054 11.429468 11.446217 10.350772 9.121009 31 C 8.969701 10.100022 10.178273 9.135250 7.873617 32 H 7.940025 8.388811 8.111191 7.339590 6.831233 33 H 9.098679 10.063244 10.119459 9.214453 8.156653 34 H 5.101072 5.995401 5.840150 4.722250 3.528102 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656838 7.381826 6.399254 42 H 11.916349 12.911691 12.736608 11.525916 10.407262 43 H 11.054635 12.213250 12.312956 11.263362 10.000960 44 H 7.088638 8.245728 8.555098 7.776975 6.541128 45 H 5.419253 6.517943 6.812282 6.091301 4.901669 46 H 6.433249 7.420244 7.299554 6.144496 4.914652 47 H 6.774068 7.930416 8.086453 7.124099 5.812650 48 H 7.825997 8.928266 8.927693 7.816102 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617053 5.600411 6.418131 7.181265 7.194993 33 H 3.148049 3.671409 4.080010 4.070450 3.593777 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039791 4.996888 5.053579 4.100512 36 H 7.294822 8.306244 9.593929 10.024526 9.210553 37 H 8.335447 9.140006 10.509801 11.159173 10.518713 38 H 10.049597 10.624893 12.010011 12.843271 12.381181 39 H 8.134129 8.165334 9.447618 10.583615 10.567281 40 H 5.881395 6.107201 7.446015 8.457262 8.301772 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459951 4.486555 5.711445 6.135337 5.431461 46 H 3.321366 3.651463 4.732513 5.438062 5.221074 47 H 4.004028 4.723066 5.635205 5.956304 5.402180 48 H 2.662843 3.187455 3.923787 4.232179 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462243 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025819 4.972432 0.000000 35 H 2.829447 7.117593 4.766479 3.474617 0.000000 36 H 7.850861 8.751732 8.539447 5.213481 5.205137 37 H 9.141935 8.403208 9.278366 5.631126 6.814876 38 H 11.035670 9.149057 10.906048 7.020037 8.938922 39 H 9.429264 7.385782 9.487532 5.010204 8.078590 40 H 7.113800 6.459248 7.565776 2.740107 5.624282 41 H 3.368892 5.262528 4.235294 3.170663 4.520358 42 H 3.389605 7.961200 4.837425 6.929718 6.060474 43 H 2.135752 7.984404 4.096577 6.552621 4.572642 44 H 2.806452 5.153991 2.676923 3.641783 2.556999 45 H 4.104404 4.599014 3.786424 2.555019 3.024800 46 H 4.246088 7.405778 6.245017 2.639539 3.062179 47 H 4.424391 8.587175 6.821990 3.871032 2.512281 48 H 3.062547 7.870440 5.725249 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801707 10.082848 7.316269 5.416258 42 H 11.087530 12.242302 13.914815 11.558840 9.475848 43 H 9.723425 11.167103 13.133736 11.532087 9.223456 44 H 6.023900 7.103676 9.055071 8.290357 6.096562 45 H 4.826085 5.525864 7.338637 6.660655 4.587135 46 H 5.803136 6.868298 8.444932 6.372314 4.036971 47 H 5.371097 6.958235 8.858592 7.544079 5.157598 48 H 6.700428 8.105742 9.917378 8.081589 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490522 6.393228 6.056354 4.762130 4.403987 47 H 4.891513 6.870271 5.982079 4.903900 4.822652 48 H 3.550606 5.129078 4.542022 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598717311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= 0.000017 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000031 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2842 2413. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000057 0.000000536 0.000000204 2 9 0.000000287 0.000001063 0.000000658 3 9 -0.000000341 0.000000501 -0.000000027 4 8 -0.000000064 -0.000000030 -0.000000103 5 7 0.000000545 -0.000000046 0.000000393 6 7 0.000000758 -0.000000564 0.000000449 7 7 0.000000831 -0.000000545 0.000000603 8 7 -0.000000224 0.000000029 -0.000000271 9 7 -0.000000499 -0.000002005 -0.000001161 10 6 0.000000834 -0.000000595 0.000000237 11 6 0.000000981 0.000000032 0.000000434 12 6 0.000000362 0.000000058 0.000000354 13 6 -0.000000015 0.000000300 0.000000147 14 6 -0.000000107 0.000000641 0.000000184 15 6 -0.000000563 0.000000753 -0.000000094 16 6 -0.000000123 0.000000382 -0.000000023 17 6 -0.000000076 0.000000234 0.000000068 18 6 -0.000000239 -0.000000176 -0.000000028 19 6 -0.000000260 -0.000001800 -0.000000822 20 6 -0.000000186 -0.000000524 -0.000000324 21 6 -0.000000126 -0.000000813 -0.000000342 22 6 -0.000000221 -0.000001055 -0.000000561 23 6 -0.000000370 -0.000001295 -0.000000789 24 6 -0.000000447 -0.000001137 -0.000000803 25 6 -0.000000338 -0.000000651 -0.000000556 26 6 0.000000008 0.000000562 0.000000265 27 6 -0.000000100 0.000000404 0.000000014 28 6 -0.000000175 0.000000641 0.000000108 29 6 -0.000000023 0.000000977 0.000000381 30 6 0.000000172 0.000001116 0.000000489 31 6 0.000000133 0.000000955 0.000000453 32 1 0.000000849 -0.000001035 0.000000248 33 1 0.000000819 0.000000229 0.000000713 34 1 -0.000000152 -0.000000079 -0.000000160 35 1 0.000000005 0.000000908 0.000000349 36 1 -0.000000003 0.000000155 0.000000025 37 1 0.000000048 -0.000000576 -0.000000186 38 1 -0.000000058 -0.000001255 -0.000000525 39 1 -0.000000571 -0.000001300 -0.000000927 40 1 -0.000000473 -0.000000616 -0.000000600 41 1 -0.000000245 0.000000150 -0.000000123 42 1 -0.000000049 0.000001137 0.000000422 43 1 0.000000248 0.000001395 0.000000726 44 1 0.000000597 0.000000484 0.000000582 45 1 0.000000447 -0.000000049 0.000000371 46 1 -0.000000686 0.000000543 -0.000000302 47 1 -0.000000671 0.000000980 -0.000000108 48 1 -0.000000573 0.000000982 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 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 0.000000159 RMS 0.000000033 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -3.46D-11 DEPred=-2.65D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.36445556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.795815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976604 6.695388 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386993 9.360146 -0.036058 4 8 0 1.081036 8.426395 4.479610 5 7 0 1.111824 11.204077 5.090519 6 7 0 2.122454 10.931594 5.940781 7 7 0 2.691258 12.623072 4.552817 8 7 0 -0.489715 7.380873 6.490455 9 7 0 3.765523 4.212394 11.970405 10 6 0 3.042677 11.807298 5.578971 11 6 0 1.467962 12.209516 4.271979 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342843 4.379037 15 6 0 -1.366129 7.118937 3.456152 16 6 0 -1.476022 7.894195 5.808475 17 6 0 -2.183964 7.277350 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980426 4.692461 11.260117 20 6 0 0.122880 6.437199 8.679385 21 6 0 -0.115391 6.360290 10.059254 22 6 0 0.815458 5.786651 10.908693 23 6 0 2.015180 5.282158 10.387290 24 6 0 2.268707 5.360207 9.011603 25 6 0 1.328074 5.933210 8.170885 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185376 9.289435 1.978297 28 6 0 1.299918 9.719918 0.665793 29 6 0 0.336113 10.505728 0.054414 30 6 0 -0.782375 10.869070 0.796877 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000060 11.862249 6.079878 33 1 0 0.813331 12.606010 3.508328 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733961 7.069994 8.957306 37 1 0 -1.029288 6.766953 10.479606 38 1 0 0.623731 5.734121 11.974937 39 1 0 3.197104 4.969594 8.608865 40 1 0 1.518938 5.987337 7.104957 41 1 0 1.958302 8.675425 2.423414 42 1 0 0.459681 10.823441 -0.974743 43 1 0 -1.569166 11.481951 0.371105 44 1 0 -0.941529 11.084425 4.839189 45 1 0 -0.251353 10.109631 6.148702 46 1 0 -0.485233 6.498885 3.638141 47 1 0 -2.260584 6.517142 3.635746 48 1 0 -1.365661 7.427280 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441370 3.879134 5.595349 2.844235 0.000000 6 N 5.931137 5.179598 6.185631 3.081492 1.348542 7 N 7.626778 5.319687 5.638886 4.495583 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375116 9 N 9.342813 12.683437 13.136014 9.004238 10.161623 10 C 7.211563 5.837955 6.160116 4.060435 2.081023 11 C 6.590681 4.012590 5.246209 3.808520 1.344526 12 C 4.083922 3.009996 5.825408 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346766 8.770205 4.068424 5.337582 19 C 8.183175 11.567613 12.236953 7.970272 9.162792 20 C 3.979680 7.629904 9.467248 4.744795 6.048231 21 C 4.695256 8.721892 10.824804 6.068992 7.046748 22 C 6.069253 9.946381 11.620119 6.954991 7.955343 23 C 6.759236 10.210644 11.198857 6.757184 7.996308 24 C 6.292592 9.301334 9.893112 5.599200 7.131906 25 C 4.977815 7.982392 8.956513 4.461224 6.108802 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607704 4.795986 4.704847 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998876 6.913073 6.801997 4.783998 3.123128 33 H 6.772051 3.405007 5.057145 4.299329 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734589 11.356708 6.573217 7.301691 38 H 6.765921 10.809664 12.669694 7.977306 8.806467 39 H 7.118197 9.739933 9.729744 5.786015 7.456268 40 H 4.921996 7.361017 7.945027 3.610154 5.606967 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146853 2.310684 6.149815 3.359343 2.072134 45 H 3.494249 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471402 2.622321 5.176758 47 H 3.462214 4.386514 6.569991 3.940023 5.954566 48 H 4.608831 3.468039 4.877590 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430683 0.000000 9 N 9.176258 11.265619 7.627330 0.000000 10 C 1.320823 1.357194 5.736012 9.952663 0.000000 11 C 2.201441 1.321496 5.663032 11.335719 2.085602 12 C 2.431676 3.599826 3.369523 10.035449 3.470145 13 C 3.293657 4.409070 2.965408 10.001796 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925357 3.169180 10.357333 6.776774 16 C 4.710873 6.426910 1.304377 8.888129 5.981947 17 C 6.029072 8.036070 2.305424 7.756024 7.344844 18 C 5.241613 7.365606 1.377539 6.858436 6.547516 19 C 8.243679 10.390673 6.482215 1.162477 9.104954 20 C 5.630084 7.867030 2.461140 5.389752 6.853886 21 C 6.547259 8.798896 3.730688 4.829850 7.727627 22 C 7.270408 9.521158 4.875023 3.508333 8.343538 23 C 7.190207 9.401445 5.085708 2.591207 8.170258 24 C 6.363308 8.532792 4.248313 3.508910 7.344860 25 C 5.530665 7.726769 2.867739 4.831016 6.645509 26 C 4.018179 4.363533 4.421577 11.335378 4.647607 27 C 4.390453 4.473139 5.177654 11.501119 4.770121 28 C 5.474506 5.047087 6.526914 12.814300 5.615486 29 C 6.166173 5.501408 7.202037 13.905314 6.288109 30 C 5.907765 5.408302 6.683562 13.778333 6.195137 31 C 4.902541 4.858826 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356837 9.657826 1.081900 33 H 3.230217 2.148920 6.155735 12.279047 3.145710 34 H 3.253572 5.037692 1.905908 8.155897 4.394446 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898996 8.925761 3.349423 7.712842 8.199070 37 H 6.919440 9.124880 4.072022 5.633690 8.124174 38 H 8.103761 10.335385 5.833618 3.490922 9.145663 39 H 6.619592 8.676586 4.888206 3.492335 7.480528 40 H 5.115195 7.205605 2.520762 5.645366 6.206639 41 H 4.181999 4.544832 4.920313 10.692509 4.576247 42 H 7.113436 6.226759 8.275374 14.906757 7.112736 43 H 6.704643 6.077836 7.445167 14.691806 6.963966 44 H 3.259578 3.955576 4.080088 10.965190 4.116275 45 H 2.520677 4.186071 2.760387 9.208960 3.749306 46 H 5.634811 6.959339 2.985568 9.629309 6.662749 47 H 6.634123 7.914805 3.468627 10.540037 7.738634 48 H 6.076927 6.932236 4.175813 11.318469 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479218 17 C 7.206952 4.782691 4.811629 3.912249 4.669273 18 C 6.669370 4.379719 4.263889 3.667466 4.342960 19 C 10.374379 8.959088 8.918764 8.913598 9.256467 20 C 7.386077 5.359537 5.276006 4.929746 5.473945 21 C 8.379320 6.405348 6.522843 6.142215 6.763198 22 C 9.258776 7.483813 7.588428 7.339775 7.878748 23 C 9.256606 7.670930 7.620008 7.537296 7.927652 24 C 8.367691 6.824724 6.587848 6.593390 6.867910 25 C 7.390065 5.626432 5.332692 5.231830 5.558182 26 C 3.299724 2.514494 1.523586 2.534746 2.994847 27 C 3.723937 3.582616 2.532694 3.619726 3.661324 28 C 4.385306 4.722784 3.806957 4.766754 4.653925 29 C 4.687412 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627511 33 H 1.081163 2.855930 3.585426 4.860584 5.904299 34 H 4.396943 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125462 5.740521 5.870914 4.948538 5.668867 37 H 8.625102 6.561816 6.816843 6.309128 7.040331 38 H 10.098467 8.346828 8.551286 8.271045 8.857028 39 H 8.614812 7.279907 6.928063 7.069142 7.210632 40 H 6.836950 5.136340 4.614035 4.607221 4.787265 41 H 4.018386 3.823965 2.724617 3.859937 3.813273 42 H 5.519594 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073687 4.697672 5.095517 5.347396 44 H 2.719045 1.091203 2.188454 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068610 4.220159 2.782993 2.168398 1.092502 47 H 6.834469 4.707062 3.511153 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267242 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229990 6.544776 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958928 12.719613 9.088174 31 C 4.527883 6.852953 6.606900 11.479988 7.760443 32 H 6.768056 7.946499 7.060652 8.903953 7.156894 33 H 5.721277 7.616420 7.214050 11.287639 8.079034 34 H 2.423391 4.170881 3.155666 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825942 2.737567 2.728298 4.581541 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050815 9.622205 13.915275 10.609182 43 H 6.515034 8.776672 8.662089 13.614939 9.866107 44 H 3.376798 5.133232 5.001458 9.872550 6.121829 45 H 2.554159 3.920930 3.532027 8.118909 4.475620 46 H 2.763857 4.791735 4.182526 8.565540 5.078164 47 H 2.689343 4.480398 4.393032 9.430201 5.579031 48 H 3.434341 5.703699 5.399234 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021979 7.912638 6.702632 27 C 8.693316 9.599912 9.351898 8.128950 7.045052 28 C 10.076076 10.982818 10.710407 9.465631 8.406329 29 C 10.839066 11.845456 11.699285 10.509165 9.368512 30 C 10.323062 11.429474 11.446218 10.350768 9.121004 31 C 8.969708 10.100029 10.178275 9.135246 7.873612 32 H 7.940020 8.388804 8.111173 7.339560 6.831202 33 H 9.098691 10.063254 10.119455 9.214435 8.156633 34 H 5.101078 5.995405 5.840151 4.722246 3.528096 35 H 6.800796 8.069981 8.397429 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290787 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036098 8.656837 7.381820 6.399247 42 H 11.916355 12.911696 12.736608 11.525910 10.407256 43 H 11.054643 12.213257 12.312958 11.263358 10.000956 44 H 7.088656 8.245744 8.555106 7.776974 6.541125 45 H 5.419268 6.517957 6.812290 6.091300 4.901664 46 H 6.433249 7.420242 7.299555 6.144499 4.914656 47 H 6.774063 7.930411 8.086451 7.124101 5.812653 48 H 7.825996 8.928266 8.927693 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600427 6.418151 7.181286 7.195011 33 H 3.148037 3.671387 4.079988 4.070436 3.593773 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593929 10.024525 9.210552 37 H 8.335459 9.140017 10.509811 11.159184 10.518725 38 H 10.049606 10.624901 12.010019 12.843280 12.381190 39 H 8.134120 8.165323 9.447608 10.583605 10.567272 40 H 5.881382 6.107189 7.446003 8.457251 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321366 3.651463 4.732512 5.438060 5.221072 47 H 4.004029 4.723069 5.635208 5.956306 5.402180 48 H 2.662845 3.187459 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462256 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025814 4.972419 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850860 8.751704 8.539445 5.213480 5.205135 37 H 9.141948 8.403213 9.278392 5.631135 6.814881 38 H 11.035680 9.149059 10.906066 7.020044 8.938925 39 H 9.429256 7.385743 9.487503 5.010196 8.078586 40 H 7.113789 6.459206 7.565743 2.740092 5.624277 41 H 3.368893 5.262542 4.235268 3.170663 4.520359 42 H 3.389605 7.961223 4.837411 6.929718 6.060476 43 H 2.135752 7.984422 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676928 3.641785 2.557000 45 H 4.104403 4.599012 3.786427 2.555021 3.024793 46 H 4.246086 7.405782 6.245006 2.639541 3.062179 47 H 4.424391 8.587176 6.821987 3.871033 2.512281 48 H 3.062545 7.870450 5.725242 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082855 7.316258 5.416245 42 H 11.087529 12.242314 13.914823 11.558830 9.475837 43 H 9.723424 11.167116 13.133746 11.532078 9.223445 44 H 6.023899 7.103702 9.055092 8.290350 6.096549 45 H 4.826075 5.525886 7.338657 6.660649 4.587120 46 H 5.803142 6.868297 8.444929 6.372318 4.036978 47 H 5.371102 6.958227 8.858584 7.544083 5.157607 48 H 6.700431 8.105742 9.917377 8.081591 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490524 6.393227 6.056351 4.762132 4.403987 47 H 4.891517 6.870273 5.982079 4.903902 4.822648 48 H 3.550612 5.129080 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600018118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3052 2541. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000061 0.000000597 0.000000209 2 9 0.000000324 0.000001064 0.000000634 3 9 -0.000000315 0.000000484 -0.000000050 4 8 -0.000000134 0.000000021 -0.000000111 5 7 0.000000552 -0.000000125 0.000000416 6 7 0.000000695 -0.000000617 0.000000290 7 7 0.000000880 -0.000000448 0.000000561 8 7 -0.000000120 -0.000000025 -0.000000083 9 7 -0.000000397 -0.000002068 -0.000001068 10 6 0.000000837 -0.000000615 0.000000259 11 6 0.000000892 -0.000000030 0.000000557 12 6 0.000000398 0.000000183 0.000000360 13 6 0.000000094 0.000000322 0.000000162 14 6 -0.000000164 0.000000554 0.000000122 15 6 -0.000000553 0.000000814 -0.000000103 16 6 -0.000000166 0.000000467 0.000000104 17 6 -0.000000051 0.000000172 -0.000000044 18 6 -0.000000139 -0.000000116 -0.000000165 19 6 -0.000000580 -0.000001602 -0.000001122 20 6 -0.000000213 -0.000000527 -0.000000384 21 6 -0.000000091 -0.000000718 -0.000000319 22 6 -0.000000015 -0.000001170 -0.000000558 23 6 -0.000000309 -0.000001332 -0.000000707 24 6 -0.000000457 -0.000001145 -0.000000647 25 6 -0.000000343 -0.000000780 -0.000000569 26 6 0.000000013 0.000000564 0.000000212 27 6 -0.000000154 0.000000428 0.000000061 28 6 -0.000000158 0.000000634 0.000000135 29 6 -0.000000025 0.000000982 0.000000358 30 6 0.000000127 0.000001136 0.000000547 31 6 0.000000161 0.000000902 0.000000466 32 1 0.000000890 -0.000001042 0.000000257 33 1 0.000000824 0.000000223 0.000000726 34 1 -0.000000158 -0.000000135 -0.000000135 35 1 -0.000000006 0.000000875 0.000000325 36 1 -0.000000032 0.000000112 0.000000035 37 1 0.000000042 -0.000000556 -0.000000192 38 1 -0.000000067 -0.000001232 -0.000000558 39 1 -0.000000615 -0.000001289 -0.000000924 40 1 -0.000000491 -0.000000604 -0.000000576 41 1 -0.000000263 0.000000147 -0.000000130 42 1 -0.000000045 0.000001142 0.000000399 43 1 0.000000245 0.000001403 0.000000721 44 1 0.000000570 0.000000415 0.000000615 45 1 0.000000481 0.000000049 0.000000347 46 1 -0.000000666 0.000000532 -0.000000286 47 1 -0.000000670 0.000000974 -0.000000117 48 1 -0.000000567 0.000000976 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 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 0.000000201 RMS 0.000000029 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= -3.55D-11 DEPred=-4.80D-12 R= 7.40D+00 Trust test= 7.40D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.57728000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 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0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.660739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976595 6.695382 2 9 0 -1.994761 10.815132 2.800213 3 9 0 2.386998 9.360157 -0.036056 4 8 0 1.081038 8.426391 4.479608 5 7 0 1.111820 11.204075 5.090521 6 7 0 2.122461 10.931587 5.940769 7 7 0 2.691241 12.623087 4.552822 8 7 0 -0.489714 7.380867 6.490452 9 7 0 3.765520 4.212399 11.970410 10 6 0 3.042675 11.807301 5.578962 11 6 0 1.467945 12.209527 4.271990 12 6 0 -0.110352 10.433923 5.116192 13 6 0 -0.055255 9.193680 4.184244 14 6 0 -1.352895 8.342837 4.379033 15 6 0 -1.366123 7.118932 3.456147 16 6 0 -1.476022 7.894188 5.808471 17 6 0 -2.183965 7.277343 8.050509 18 6 0 -0.864690 7.031793 7.769184 19 6 0 2.980423 4.692465 11.260121 20 6 0 0.122879 6.437196 8.679384 21 6 0 -0.115377 6.360322 10.059257 22 6 0 0.815471 5.786684 10.908698 23 6 0 2.015178 5.282160 10.387292 24 6 0 2.268691 5.360175 9.011601 25 6 0 1.328059 5.933176 8.170881 26 6 0 0.068980 9.646648 2.734865 27 6 0 1.185379 9.289438 1.978298 28 6 0 1.299922 9.719926 0.665796 29 6 0 0.336117 10.505737 0.054418 30 6 0 -0.782372 10.869077 0.796882 31 6 0 -0.895016 10.438605 2.108458 32 1 0 4.000062 11.862250 6.079859 33 1 0 0.813304 12.606028 3.508351 34 1 0 0.898011 7.979852 5.329451 35 1 0 -2.211512 8.977294 4.142464 36 1 0 -2.733962 7.069984 8.957301 37 1 0 -1.029262 6.767012 10.479610 38 1 0 0.623755 5.734182 11.974945 39 1 0 3.197077 4.969537 8.608861 40 1 0 1.518912 5.987278 7.104949 41 1 0 1.958306 8.675427 2.423413 42 1 0 0.459685 10.823454 -0.974737 43 1 0 -1.569163 11.481959 0.371111 44 1 0 -0.941532 11.084415 4.839198 45 1 0 -0.251347 10.109620 6.148705 46 1 0 -0.485227 6.498881 3.638137 47 1 0 -2.260578 6.517136 3.635737 48 1 0 -1.365654 7.427277 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441370 3.879129 5.595346 2.844239 0.000000 6 N 5.931145 5.179592 6.185613 3.081487 1.348542 7 N 7.626777 5.319676 5.638889 4.495595 2.190270 8 N 2.553703 5.260914 7.401916 2.757513 4.375116 9 N 9.342811 12.683432 13.136018 9.004238 10.161621 10 C 7.211569 5.837946 6.160101 4.060437 2.081023 11 C 6.590676 4.012581 5.246220 3.808533 1.344526 12 C 4.083920 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806223 5.595041 2.957282 5.049730 16 C 1.734629 4.225000 7.157547 2.930473 4.262362 17 C 1.713050 6.333827 9.519682 4.973117 5.919709 18 C 2.540641 6.346762 8.770206 4.068424 5.337581 19 C 8.183174 11.567608 12.236956 7.970271 9.162789 20 C 3.979680 7.629900 9.467250 4.744795 6.048229 21 C 4.695256 8.721877 10.824797 6.068981 7.046722 22 C 6.069253 9.946367 11.620113 6.954982 7.955320 23 C 6.759235 10.210640 11.198861 6.757184 7.996306 24 C 6.292591 9.301340 9.893125 5.599210 7.131927 25 C 4.977814 7.982400 8.956526 4.461237 6.108826 26 C 5.260865 2.372478 3.623988 2.357417 3.010351 27 C 6.418399 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143124 30 C 6.922455 2.342249 3.607704 4.795986 4.704840 31 C 5.602150 1.352677 4.066154 3.684582 3.675056 32 H 7.998885 6.913064 6.801975 4.783998 3.123128 33 H 6.772040 3.404996 5.057174 4.299347 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240127 35 H 2.843548 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036870 6.843445 37 H 4.419115 8.734564 11.356692 6.573198 7.301647 38 H 6.765922 10.809644 12.669683 7.977292 8.806432 39 H 7.118195 9.739947 9.729767 5.786034 7.456305 40 H 4.921993 7.361035 7.945051 3.610183 5.607015 41 H 6.555303 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112079 43 H 7.364164 2.554668 4.507664 5.765397 5.434861 44 H 4.146844 2.310685 6.149819 3.359343 2.072134 45 H 3.494251 3.840526 6.765636 2.719264 2.043480 46 H 4.204418 4.648746 5.471405 2.622319 5.176759 47 H 3.462216 4.386517 6.569992 3.940021 5.954566 48 H 4.608832 3.468043 4.877590 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430689 0.000000 9 N 9.176258 11.265628 7.627329 0.000000 10 C 1.320823 1.357194 5.736019 9.952671 0.000000 11 C 2.201441 1.321495 5.663035 11.335722 2.085602 12 C 2.431677 3.599826 3.369519 10.035440 3.470145 13 C 3.293653 4.409073 2.965407 10.001793 4.286423 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734100 6.925360 3.169181 10.357335 6.776772 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029080 8.036070 2.305424 7.756023 7.344851 18 C 5.241619 7.365609 1.377539 6.858435 6.547523 19 C 8.243679 10.390681 6.482214 1.162477 9.104962 20 C 5.630087 7.867035 2.461140 5.389751 6.853893 21 C 6.547238 8.798873 3.730685 4.829850 7.727608 22 C 7.270389 9.521138 4.875020 3.508333 8.343521 23 C 7.190209 9.401452 5.085707 2.591207 8.170266 24 C 6.363334 8.532827 4.248316 3.508909 7.344895 25 C 5.530695 7.726805 2.867743 4.831016 6.645547 26 C 4.018168 4.363532 4.421576 11.335377 4.647599 27 C 4.390438 4.473142 5.177655 11.501120 4.770111 28 C 5.474489 5.047087 6.526915 12.814302 5.615472 29 C 6.166157 5.501401 7.202037 13.905315 6.288092 30 C 5.907752 5.408292 6.683562 13.778332 6.195122 31 C 4.902530 4.858818 5.358722 12.559631 5.424310 32 H 2.100207 2.150286 6.356845 9.657838 1.081900 33 H 3.230216 2.148920 6.155736 12.279048 3.145710 34 H 3.253572 5.037704 1.905909 8.155896 4.394452 35 H 5.082959 6.123494 3.320574 10.941018 6.138317 36 H 6.899006 8.925761 3.349423 7.712839 8.199078 37 H 6.919402 9.124833 4.072016 5.633691 8.124133 38 H 8.103729 10.335348 5.833614 3.490922 9.145630 39 H 6.619634 8.676644 4.888210 3.492334 7.480584 40 H 5.115249 7.205669 2.520769 5.645366 6.206702 41 H 4.181984 4.544842 4.920314 10.692512 4.576240 42 H 7.113419 6.226751 8.275374 14.906758 7.112718 43 H 6.704631 6.077822 7.445166 14.691803 6.963950 44 H 3.259581 3.955574 4.080079 10.965178 4.116275 45 H 2.520681 4.186070 2.760381 9.208946 3.749308 46 H 5.634806 6.959346 2.985569 9.629311 6.662749 47 H 6.634122 7.914808 3.468628 10.540040 7.738634 48 H 6.076920 6.932238 4.175813 11.318470 6.976689 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445169 2.965562 2.519001 1.503242 2.479219 17 C 7.206947 4.782686 4.811627 3.912249 4.669274 18 C 6.669369 4.379713 4.263887 3.667465 4.342961 19 C 10.374381 8.959079 8.918761 8.913598 9.256469 20 C 7.386076 5.359530 5.276003 4.929745 5.473947 21 C 8.379294 6.405322 6.522830 6.142211 6.763203 22 C 9.258753 7.483789 7.588416 7.339771 7.878753 23 C 9.256608 7.670921 7.620005 7.537296 7.927654 24 C 8.367719 6.824733 6.587856 6.593393 6.867909 25 C 7.390094 5.626444 5.332702 5.231834 5.558179 26 C 3.299728 2.514494 1.523586 2.534747 2.994848 27 C 3.723947 3.582616 2.532694 3.619726 3.661325 28 C 4.385315 4.722784 3.806957 4.766754 4.653926 29 C 4.687414 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211547 6.628215 7.627508 33 H 1.081163 2.855929 3.585435 4.860587 5.904307 34 H 4.396954 2.661718 1.921873 2.470148 3.062149 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125457 5.740516 5.870913 4.948538 5.668868 37 H 8.625054 6.561775 6.816820 6.309120 7.040338 38 H 10.098429 8.346795 8.551269 8.271040 8.857035 39 H 8.614859 7.279928 6.928079 7.069147 7.210628 40 H 6.837005 5.136371 4.614058 4.607228 4.787257 41 H 4.018401 3.823965 2.724617 3.859937 3.813272 42 H 5.519595 6.129934 5.434742 6.172663 6.057210 43 H 4.997023 5.073687 4.697672 5.095518 5.347399 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175741 46 H 6.068619 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423809 25 C 4.158055 3.762391 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749224 10.281071 6.755797 27 C 4.868264 7.229989 6.544776 10.512211 7.359941 28 C 6.122605 8.522774 7.897451 11.846484 8.739527 29 C 6.573671 8.983919 8.545632 12.897839 9.538791 30 C 5.869168 8.214628 7.958927 12.719612 9.088172 31 C 4.527882 6.852951 6.606898 11.479986 7.760441 32 H 6.768062 7.946510 7.060662 8.903965 7.156905 33 H 5.721276 7.616410 7.214046 11.287640 8.079031 34 H 2.423392 4.170881 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407299 40 H 3.779787 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746595 6.893159 42 H 7.638028 10.050814 9.622204 13.915276 10.609182 43 H 6.515033 8.776670 8.662086 13.614936 9.866105 44 H 3.376791 5.133220 5.001446 9.872538 6.121817 45 H 2.554159 3.920926 3.532019 8.118896 4.475609 46 H 2.763857 4.791737 4.182527 8.565542 5.078166 47 H 2.689344 4.480401 4.393035 9.430204 5.579035 48 H 3.434342 5.703701 5.399235 10.233819 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029984 9.070177 9.021977 7.912647 6.702643 27 C 8.693307 9.599903 9.351899 8.128961 7.045064 28 C 10.076067 10.982810 10.710408 9.465643 8.406341 29 C 10.839055 11.845447 11.699285 10.509175 9.368523 30 C 10.323049 11.429463 11.446217 10.350777 9.121014 31 C 8.969695 10.100017 10.178273 9.135254 7.873622 32 H 7.940004 8.388790 8.111185 7.339600 6.831243 33 H 9.098662 10.063229 10.119455 9.214461 8.156660 34 H 5.101068 5.995397 5.840150 4.722255 3.528108 35 H 6.800791 8.069977 8.397428 7.540839 6.166308 36 H 2.928295 4.248915 5.272145 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244149 9.036092 8.656839 7.381832 6.399261 42 H 11.916345 12.911687 12.736609 11.525921 10.407268 43 H 11.054629 12.213245 12.312956 11.263366 10.000965 44 H 7.088625 8.245716 8.555094 7.776979 6.541132 45 H 5.419238 6.517929 6.812277 6.091305 4.901673 46 H 6.433255 7.420249 7.299557 6.144496 4.914651 47 H 6.774074 7.930422 8.086455 7.124096 5.812646 48 H 7.826000 8.928269 8.927695 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617054 5.600411 6.418130 7.181265 7.194993 33 H 3.148052 3.671412 4.080013 4.070452 3.593779 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294819 8.306243 9.593929 10.024525 9.210551 37 H 8.335437 9.139998 10.509793 11.159164 10.518703 38 H 10.049590 10.624887 12.010005 12.843264 12.381173 39 H 8.134137 8.165344 9.447628 10.583624 10.567289 40 H 5.881405 6.107214 7.446027 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459951 4.486555 5.711444 6.135337 5.431461 46 H 3.321368 3.651466 4.732515 5.438064 5.221076 47 H 4.004029 4.723069 5.635209 5.956308 5.402183 48 H 2.662846 3.187458 3.923791 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462243 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025819 4.972433 0.000000 35 H 2.829447 7.117592 4.766478 3.474617 0.000000 36 H 7.850858 8.751718 8.539433 5.213480 5.205135 37 H 9.141925 8.403176 9.278340 5.631119 6.814872 38 H 11.035662 9.149028 10.906026 7.020031 8.938919 39 H 9.429272 7.385806 9.487548 5.010212 8.078592 40 H 7.113809 6.459273 7.565795 2.740121 5.624285 41 H 3.368892 5.262529 4.235297 3.170663 4.520358 42 H 3.389605 7.961199 4.837426 6.929718 6.060475 43 H 2.135752 7.984403 4.096578 6.552621 4.572643 44 H 2.806452 5.153991 2.676922 3.641783 2.556999 45 H 4.104404 4.599015 3.786423 2.555018 3.024799 46 H 4.246089 7.405779 6.245020 2.639539 3.062179 47 H 4.424393 8.587176 6.821992 3.871032 2.512281 48 H 3.062549 7.870442 5.725252 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301627 4.959089 4.305484 0.000000 40 H 4.763443 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801700 10.082843 7.316280 5.416271 42 H 11.087529 12.242294 13.914808 11.558850 9.475859 43 H 9.723422 11.167093 13.133727 11.532095 9.223465 44 H 6.023888 7.103655 9.055054 8.290367 6.096574 45 H 4.826072 5.525841 7.338620 6.660665 4.587148 46 H 5.803143 6.868306 8.444938 6.372312 4.036967 47 H 5.371105 6.958245 8.858600 7.544072 5.157590 48 H 6.700432 8.105746 9.917382 8.081589 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490525 6.393231 6.056356 4.762130 4.403986 47 H 4.891516 6.870275 5.982082 4.903900 4.822650 48 H 3.550610 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600331351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000026 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3165 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3104 757. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000076 0.000000593 0.000000229 2 9 0.000000328 0.000001055 0.000000643 3 9 -0.000000315 0.000000488 -0.000000044 4 8 -0.000000096 -0.000000028 -0.000000060 5 7 0.000000675 -0.000000123 0.000000382 6 7 0.000000602 -0.000000475 0.000000321 7 7 0.000000957 -0.000000442 0.000000487 8 7 -0.000000122 0.000000010 -0.000000122 9 7 -0.000000454 -0.000002042 -0.000001121 10 6 0.000000836 -0.000000716 0.000000338 11 6 0.000000755 -0.000000065 0.000000562 12 6 0.000000463 0.000000181 0.000000379 13 6 0.000000000 0.000000330 0.000000153 14 6 -0.000000141 0.000000595 0.000000116 15 6 -0.000000558 0.000000811 -0.000000085 16 6 -0.000000257 0.000000386 0.000000024 17 6 -0.000000062 0.000000161 0.000000039 18 6 -0.000000156 -0.000000135 -0.000000128 19 6 -0.000000323 -0.000001741 -0.000000885 20 6 -0.000000215 -0.000000526 -0.000000409 21 6 -0.000000095 -0.000000725 -0.000000328 22 6 -0.000000256 -0.000001082 -0.000000527 23 6 -0.000000315 -0.000001328 -0.000000784 24 6 -0.000000428 -0.000001113 -0.000000802 25 6 -0.000000412 -0.000000712 -0.000000574 26 6 0.000000024 0.000000553 0.000000228 27 6 -0.000000146 0.000000416 0.000000070 28 6 -0.000000174 0.000000640 0.000000103 29 6 -0.000000015 0.000000974 0.000000360 30 6 0.000000128 0.000001121 0.000000553 31 6 0.000000133 0.000000925 0.000000467 32 1 0.000000896 -0.000001022 0.000000269 33 1 0.000000835 0.000000243 0.000000687 34 1 -0.000000138 -0.000000110 -0.000000170 35 1 -0.000000011 0.000000883 0.000000325 36 1 -0.000000044 0.000000135 0.000000026 37 1 0.000000042 -0.000000596 -0.000000187 38 1 -0.000000077 -0.000001269 -0.000000528 39 1 -0.000000569 -0.000001281 -0.000000931 40 1 -0.000000455 -0.000000589 -0.000000573 41 1 -0.000000254 0.000000151 -0.000000124 42 1 -0.000000050 0.000001142 0.000000407 43 1 0.000000249 0.000001399 0.000000717 44 1 0.000000591 0.000000444 0.000000599 45 1 0.000000454 -0.000000007 0.000000337 46 1 -0.000000673 0.000000534 -0.000000287 47 1 -0.000000667 0.000000979 -0.000000115 48 1 -0.000000566 0.000000976 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 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 0.000000098 RMS 0.000000023 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 4.87D-11 DEPred=-7.66D-12 R=-6.35D+00 Trust test=-6.35D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.23201239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56080 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00001 -0.00001 2.57680 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54078 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60479 -0.00000 0.00000 -0.00001 -0.00001 -0.60481 D19 -2.64492 -0.00000 0.00000 -0.00001 -0.00001 -2.64494 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00081 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 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.555164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976604 6.695388 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386993 9.360147 -0.036058 4 8 0 1.081036 8.426395 4.479610 5 7 0 1.111823 11.204077 5.090519 6 7 0 2.122454 10.931594 5.940780 7 7 0 2.691257 12.623073 4.552816 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765523 4.212394 11.970406 10 6 0 3.042677 11.807298 5.578970 11 6 0 1.467961 12.209516 4.271979 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342842 4.379037 15 6 0 -1.366128 7.118936 3.456152 16 6 0 -1.476022 7.894195 5.808475 17 6 0 -2.183965 7.277350 8.050513 18 6 0 -0.864690 7.031797 7.769187 19 6 0 2.980425 4.692462 11.260117 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115390 6.360292 10.059255 22 6 0 0.815459 5.786653 10.908693 23 6 0 2.015180 5.282159 10.387290 24 6 0 2.268706 5.360205 9.011603 25 6 0 1.328072 5.933207 8.170885 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185376 9.289435 1.978297 28 6 0 1.299918 9.719918 0.665793 29 6 0 0.336113 10.505729 0.054414 30 6 0 -0.782375 10.869071 0.796878 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000060 11.862249 6.079876 33 1 0 0.813329 12.606011 3.508329 34 1 0 0.898009 7.979857 5.329453 35 1 0 -2.211513 8.977301 4.142468 36 1 0 -2.733961 7.069993 8.957305 37 1 0 -1.029286 6.766957 10.479607 38 1 0 0.623733 5.734126 11.974938 39 1 0 3.197102 4.969589 8.608865 40 1 0 1.518936 5.987332 7.104956 41 1 0 1.958303 8.675425 2.423413 42 1 0 0.459681 10.823443 -0.974742 43 1 0 -1.569166 11.481952 0.371105 44 1 0 -0.941529 11.084424 4.839190 45 1 0 -0.251352 10.109630 6.148702 46 1 0 -0.485232 6.498885 3.638141 47 1 0 -2.260583 6.517141 3.635745 48 1 0 -1.365661 7.427279 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879134 5.595349 2.844235 0.000000 6 N 5.931137 5.179597 6.185630 3.081492 1.348542 7 N 7.626778 5.319686 5.638886 4.495584 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375116 9 N 9.342812 12.683436 13.136014 9.004238 10.161623 10 C 7.211563 5.837954 6.160114 4.060435 2.081023 11 C 6.590680 4.012589 5.246209 3.808520 1.344526 12 C 4.083921 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973117 5.919710 18 C 2.540641 6.346765 8.770205 4.068424 5.337582 19 C 8.183175 11.567612 12.236953 7.970271 9.162791 20 C 3.979680 7.629903 9.467248 4.744795 6.048231 21 C 4.695256 8.721891 10.824804 6.068991 7.046746 22 C 6.069253 9.946380 11.620118 6.954990 7.955342 23 C 6.759236 10.210643 11.198858 6.757184 7.996308 24 C 6.292592 9.301334 9.893113 5.599200 7.131908 25 C 4.977815 7.982393 8.956514 4.461225 6.108804 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143128 30 C 6.922456 2.342249 3.607704 4.795986 4.704846 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998876 6.913072 6.801996 4.783998 3.123128 33 H 6.772050 3.405005 5.057146 4.299330 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244468 10.599507 6.036869 6.843445 37 H 4.419114 8.734587 11.356707 6.573215 7.301688 38 H 6.765921 10.809662 12.669693 7.977304 8.806464 39 H 7.118197 9.739934 9.729746 5.786017 7.456271 40 H 4.921996 7.361018 7.945029 3.610157 5.606971 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146852 2.310684 6.149816 3.359343 2.072134 45 H 3.494249 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471401 2.622320 5.176758 47 H 3.462214 4.386514 6.569991 3.940022 5.954566 48 H 4.608831 3.468039 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430684 0.000000 9 N 9.176258 11.265620 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952664 0.000000 11 C 2.201441 1.321496 5.663032 11.335719 2.085602 12 C 2.431676 3.599826 3.369523 10.035448 3.470145 13 C 3.293657 4.409069 2.965408 10.001795 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925357 3.169180 10.357333 6.776773 16 C 4.710874 6.426910 1.304377 8.888129 5.981947 17 C 6.029073 8.036070 2.305424 7.756024 7.344844 18 C 5.241614 7.365606 1.377539 6.858436 6.547517 19 C 8.243679 10.390674 6.482214 1.162477 9.104955 20 C 5.630085 7.867031 2.461139 5.389751 6.853887 21 C 6.547257 8.798895 3.730688 4.829850 7.727626 22 C 7.270407 9.521157 4.875022 3.508333 8.343537 23 C 7.190207 9.401446 5.085707 2.591207 8.170259 24 C 6.363311 8.532794 4.248313 3.508909 7.344863 25 C 5.530668 7.726772 2.867740 4.831016 6.645513 26 C 4.018178 4.363532 4.421577 11.335378 4.647606 27 C 4.390453 4.473139 5.177655 11.501118 4.770120 28 C 5.474506 5.047086 6.526914 12.814300 5.615485 29 C 6.166172 5.501406 7.202037 13.905314 6.288107 30 C 5.907764 5.408301 6.683562 13.778332 6.195135 31 C 4.902540 4.858825 5.358723 12.559633 5.424320 32 H 2.100207 2.150286 6.356838 9.657827 1.081900 33 H 3.230217 2.148920 6.155735 12.279047 3.145710 34 H 3.253573 5.037693 1.905908 8.155897 4.394447 35 H 5.082958 6.123495 3.320574 10.941019 6.138318 36 H 6.898997 8.925761 3.349424 7.712842 8.199071 37 H 6.919437 9.124876 4.072022 5.633690 8.124171 38 H 8.103759 10.335383 5.833617 3.490922 9.145661 39 H 6.619596 8.676590 4.888206 3.492335 7.480533 40 H 5.115200 7.205610 2.520763 5.645366 6.206644 41 H 4.181999 4.544833 4.920313 10.692509 4.576247 42 H 7.113435 6.226757 8.275374 14.906757 7.112734 43 H 6.704642 6.077834 7.445167 14.691805 6.963964 44 H 3.259579 3.955576 4.080087 10.965189 4.116275 45 H 2.520677 4.186071 2.760386 9.208958 3.749306 46 H 5.634810 6.959338 2.985568 9.629309 6.662748 47 H 6.634123 7.914805 3.468627 10.540037 7.738633 48 H 6.076927 6.932236 4.175813 11.318469 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811628 3.912249 4.669273 18 C 6.669370 4.379718 4.263889 3.667465 4.342960 19 C 10.374379 8.959087 8.918764 8.913598 9.256467 20 C 7.386077 5.359537 5.276006 4.929746 5.473945 21 C 8.379319 6.405346 6.522842 6.142215 6.763198 22 C 9.258775 7.483811 7.588427 7.339774 7.878748 23 C 9.256606 7.670929 7.620007 7.537296 7.927652 24 C 8.367694 6.824724 6.587849 6.593391 6.867910 25 C 7.390068 5.626433 5.332693 5.231831 5.558181 26 C 3.299724 2.514494 1.523586 2.534746 2.994847 27 C 3.723937 3.582616 2.532694 3.619726 3.661324 28 C 4.385306 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121835 5.093114 30 C 4.351682 4.392881 3.848360 4.420315 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585426 4.860584 5.904299 34 H 4.396944 2.661719 1.921873 2.470147 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125462 5.740521 5.870914 4.948538 5.668867 37 H 8.625099 6.561813 6.816841 6.309128 7.040331 38 H 10.098464 8.346825 8.551285 8.271045 8.857029 39 H 8.614816 7.279908 6.928064 7.069142 7.210631 40 H 6.836954 5.136343 4.614037 4.607222 4.787264 41 H 4.018386 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697672 5.095517 5.347396 44 H 2.719045 1.091203 2.188454 2.810202 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175739 46 H 6.068610 4.220158 2.782993 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281072 6.755798 27 C 4.868264 7.229989 6.544776 10.512209 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869168 8.214630 7.958928 12.719613 9.088174 31 C 4.527883 6.852952 6.606900 11.479988 7.760443 32 H 6.768056 7.946500 7.060653 8.903954 7.156895 33 H 5.721277 7.616419 7.214050 11.287639 8.079034 34 H 2.423391 4.170881 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825941 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673954 3.406733 39 H 6.183331 5.881614 4.632053 2.674488 3.407300 40 H 3.779784 4.033571 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515034 8.776671 8.662088 13.614938 9.866107 44 H 3.376797 5.133231 5.001457 9.872549 6.121827 45 H 2.554158 3.920930 3.532026 8.118908 4.475619 46 H 2.763857 4.791736 4.182526 8.565540 5.078164 47 H 2.689343 4.480398 4.393032 9.430200 5.579031 48 H 3.434342 5.703699 5.399234 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070186 9.021978 7.912639 6.702633 27 C 8.693316 9.599911 9.351898 8.128951 7.045053 28 C 10.076076 10.982817 10.710407 9.465632 8.406330 29 C 10.839065 11.845456 11.699285 10.509165 9.368513 30 C 10.323061 11.429473 11.446218 10.350769 9.121005 31 C 8.969707 10.100028 10.178275 9.135246 7.873613 32 H 7.940019 8.388803 8.111175 7.339563 6.831206 33 H 9.098689 10.063252 10.119455 9.214437 8.156636 34 H 5.101077 5.995405 5.840151 4.722247 3.528097 35 H 6.800796 8.069981 8.397429 7.540836 6.166305 36 H 2.928290 4.248913 5.272148 5.287059 4.290787 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656837 7.381821 6.399248 42 H 11.916354 12.911695 12.736608 11.525911 10.407257 43 H 11.054641 12.213256 12.312958 11.263358 10.000956 44 H 7.088653 8.245741 8.555105 7.776974 6.541125 45 H 5.419266 6.517955 6.812289 6.091300 4.901665 46 H 6.433249 7.420243 7.299554 6.144498 4.914655 47 H 6.774063 7.930411 8.086451 7.124100 5.812651 48 H 7.825997 8.928266 8.927693 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600426 6.418149 7.181284 7.195009 33 H 3.148038 3.671388 4.079988 4.070435 3.593772 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335457 9.140015 10.509810 11.159183 10.518723 38 H 10.049604 10.624899 12.010018 12.843278 12.381188 39 H 8.134121 8.165325 9.447609 10.583606 10.567273 40 H 5.881384 6.107191 7.446005 8.457253 8.301763 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438060 5.221072 47 H 4.004029 4.723068 5.635208 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462255 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025815 4.972420 0.000000 35 H 2.829447 7.117592 4.766481 3.474616 0.000000 36 H 7.850859 8.751706 8.539444 5.213480 5.205135 37 H 9.141946 8.403210 9.278389 5.631134 6.814881 38 H 11.035678 9.149056 10.906063 7.020043 8.938925 39 H 9.429257 7.385749 9.487506 5.010197 8.078587 40 H 7.113790 6.459212 7.565747 2.740095 5.624278 41 H 3.368893 5.262541 4.235270 3.170663 4.520359 42 H 3.389605 7.961221 4.837410 6.929718 6.060475 43 H 2.135752 7.984420 4.096579 6.552621 4.572643 44 H 2.806450 5.153990 2.676929 3.641784 2.557000 45 H 4.104403 4.599012 3.786427 2.555021 3.024794 46 H 4.246086 7.405781 6.245006 2.639540 3.062179 47 H 4.424392 8.587176 6.821987 3.871032 2.512282 48 H 3.062546 7.870449 5.725242 3.737049 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301635 4.959088 4.305484 0.000000 40 H 4.763453 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801715 10.082854 7.316259 5.416247 42 H 11.087529 12.242312 13.914822 11.558832 9.475839 43 H 9.723423 11.167114 13.133744 11.532079 9.223447 44 H 6.023898 7.103698 9.055089 8.290351 6.096551 45 H 4.826075 5.525883 7.338654 6.660649 4.587122 46 H 5.803142 6.868298 8.444930 6.372317 4.036977 47 H 5.371102 6.958228 8.858585 7.544081 5.157604 48 H 6.700431 8.105742 9.917377 8.081590 5.697150 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490523 6.393227 6.056352 4.762132 4.403987 47 H 4.891516 6.870274 5.982080 4.903902 4.822648 48 H 3.550611 5.129080 4.542021 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600420631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000024 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000052 0.000000600 0.000000212 2 9 0.000000296 0.000001070 0.000000642 3 9 -0.000000350 0.000000498 -0.000000025 4 8 -0.000000109 0.000000029 -0.000000129 5 7 0.000000458 -0.000000033 0.000000291 6 7 0.000000862 -0.000000695 0.000000441 7 7 0.000000702 -0.000000535 0.000000562 8 7 -0.000000132 -0.000000054 -0.000000029 9 7 -0.000000434 -0.000002041 -0.000001103 10 6 0.000000820 -0.000000576 0.000000233 11 6 0.000001087 0.000000102 0.000000503 12 6 0.000000374 0.000000079 0.000000382 13 6 0.000000106 0.000000303 0.000000196 14 6 -0.000000150 0.000000601 0.000000125 15 6 -0.000000535 0.000000778 -0.000000095 16 6 -0.000000202 0.000000456 0.000000030 17 6 0.000000007 0.000000153 -0.000000044 18 6 -0.000000165 -0.000000131 -0.000000102 19 6 -0.000000376 -0.000001738 -0.000000934 20 6 -0.000000230 -0.000000511 -0.000000360 21 6 -0.000000092 -0.000000713 -0.000000417 22 6 -0.000000134 -0.000001102 -0.000000531 23 6 -0.000000383 -0.000001282 -0.000000777 24 6 -0.000000459 -0.000001139 -0.000000795 25 6 -0.000000391 -0.000000760 -0.000000533 26 6 0.000000015 0.000000568 0.000000246 27 6 -0.000000082 0.000000410 -0.000000003 28 6 -0.000000154 0.000000636 0.000000115 29 6 -0.000000034 0.000000980 0.000000387 30 6 0.000000163 0.000001125 0.000000503 31 6 0.000000107 0.000000967 0.000000423 32 1 0.000000866 -0.000001049 0.000000253 33 1 0.000000826 0.000000197 0.000000745 34 1 -0.000000175 -0.000000133 -0.000000120 35 1 -0.000000019 0.000000877 0.000000331 36 1 -0.000000008 0.000000127 0.000000024 37 1 0.000000056 -0.000000554 -0.000000187 38 1 -0.000000053 -0.000001245 -0.000000527 39 1 -0.000000588 -0.000001300 -0.000000911 40 1 -0.000000484 -0.000000607 -0.000000578 41 1 -0.000000258 0.000000144 -0.000000120 42 1 -0.000000046 0.000001137 0.000000414 43 1 0.000000250 0.000001395 0.000000730 44 1 0.000000555 0.000000437 0.000000577 45 1 0.000000467 0.000000031 0.000000393 46 1 -0.000000675 0.000000534 -0.000000288 47 1 -0.000000678 0.000000978 -0.000000114 48 1 -0.000000567 0.000000985 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 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 0.000000239 RMS 0.000000038 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= -3.64D-12 DEPred=-6.56D-12 R= 5.55D-01 Trust test= 5.55D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.32929343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.879689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976603 6.695385 2 9 0 -1.994762 10.815129 2.800211 3 9 0 2.387002 9.360160 -0.036053 4 8 0 1.081040 8.426392 4.479609 5 7 0 1.111817 11.204079 5.090520 6 7 0 2.122459 10.931593 5.940767 7 7 0 2.691232 12.623096 4.552820 8 7 0 -0.489714 7.380864 6.490452 9 7 0 3.765517 4.212387 11.970408 10 6 0 3.042670 11.807310 5.578959 11 6 0 1.467938 12.209532 4.271989 12 6 0 -0.110354 10.433923 5.116191 13 6 0 -0.055254 9.193679 4.184244 14 6 0 -1.352893 8.342835 4.379033 15 6 0 -1.366119 7.118930 3.456148 16 6 0 -1.476020 7.894188 5.808471 17 6 0 -2.183962 7.277351 8.050512 18 6 0 -0.864689 7.031795 7.769185 19 6 0 2.980420 4.692455 11.260119 20 6 0 0.122880 6.437196 8.679384 21 6 0 -0.115373 6.360329 10.059259 22 6 0 0.815474 5.786688 10.908698 23 6 0 2.015176 5.282154 10.387291 24 6 0 2.268686 5.360162 9.011598 25 6 0 1.328055 5.933166 8.170880 26 6 0 0.068981 9.646647 2.734865 27 6 0 1.185382 9.289440 1.978300 28 6 0 1.299925 9.719927 0.665797 29 6 0 0.336119 10.505737 0.054419 30 6 0 -0.782371 10.869075 0.796881 31 6 0 -0.895016 10.438603 2.108457 32 1 0 4.000057 11.862263 6.079856 33 1 0 0.813295 12.606031 3.508350 34 1 0 0.898012 7.979852 5.329452 35 1 0 -2.211511 8.977292 4.142463 36 1 0 -2.733958 7.069995 8.957305 37 1 0 -1.029254 6.767026 10.479613 38 1 0 0.623761 5.734191 11.974947 39 1 0 3.197068 4.969516 8.608858 40 1 0 1.518905 5.987263 7.104947 41 1 0 1.958309 8.675430 2.423415 42 1 0 0.459688 10.823454 -0.974737 43 1 0 -1.569162 11.481955 0.371109 44 1 0 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6.333824 9.519682 4.973116 5.919705 18 C 2.540641 6.346762 8.770206 4.068424 5.337582 19 C 8.183174 11.567611 12.236957 7.970272 9.162798 20 C 3.979680 7.629901 9.467250 4.744795 6.048233 21 C 4.695257 8.721876 10.824795 6.068979 7.046721 22 C 6.069254 9.946367 11.620111 6.954980 7.955322 23 C 6.759235 10.210641 11.198861 6.757185 7.996314 24 C 6.292591 9.301343 9.893128 5.599214 7.131940 25 C 4.977813 7.982403 8.956529 4.461241 6.108838 26 C 5.260864 2.372478 3.623988 2.357418 3.010350 27 C 6.418398 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835365 3.614983 2.350884 4.945796 5.143122 30 C 6.922454 2.342249 3.607704 4.795986 4.704839 31 C 5.602147 1.352677 4.066154 3.684582 3.675054 32 H 7.998881 6.913062 6.801971 4.784000 3.123128 33 H 6.772032 3.404993 5.057176 4.299350 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240129 35 H 2.843547 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734561 11.356689 6.573194 7.301640 38 H 6.765923 10.809643 12.669680 7.977289 8.806430 39 H 7.118195 9.739952 9.729771 5.786040 7.456322 40 H 4.921992 7.361039 7.945056 3.610191 5.607032 41 H 6.555303 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112077 43 H 7.364162 2.554668 4.507664 5.765398 5.434859 44 H 4.146835 2.310685 6.149819 3.359343 2.072134 45 H 3.494244 3.840527 6.765635 2.719264 2.043480 46 H 4.204422 4.648746 5.471407 2.622319 5.176760 47 H 3.462222 4.386516 6.569994 3.940021 5.954567 48 H 4.608835 3.468044 4.877591 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430694 0.000000 9 N 9.176271 11.265643 7.627329 0.000000 10 C 1.320823 1.357194 5.736025 9.952687 0.000000 11 C 2.201441 1.321495 5.663039 11.335733 2.085602 12 C 2.431677 3.599826 3.369521 10.035446 3.470145 13 C 3.293653 4.409074 2.965408 10.001795 4.286424 14 C 4.606382 5.891161 2.475592 10.044286 5.723931 15 C 5.734101 6.925362 3.169179 10.357330 6.776774 16 C 4.710879 6.426914 1.304377 8.888129 5.981953 17 C 6.029078 8.036066 2.305424 7.756023 7.344848 18 C 5.241621 7.365611 1.377539 6.858435 6.547526 19 C 8.243691 10.390695 6.482214 1.162477 9.104977 20 C 5.630094 7.867041 2.461139 5.389751 6.853900 21 C 6.547238 8.798872 3.730684 4.829850 7.727608 22 C 7.270392 9.521141 4.875020 3.508333 8.343525 23 C 7.190219 9.401464 5.085707 2.591207 8.170279 24 C 6.363351 8.532846 4.248316 3.508909 7.344915 25 C 5.530710 7.726821 2.867743 4.831016 6.645564 26 C 4.018167 4.363531 4.421577 11.335379 4.647597 27 C 4.390436 4.473142 5.177656 11.501121 4.770109 28 C 5.474486 5.047085 6.526915 12.814303 5.615469 29 C 6.166154 5.501398 7.202038 13.905316 6.288089 30 C 5.907749 5.408288 6.683562 13.778333 6.195119 31 C 4.902529 4.858816 5.358723 12.559633 5.424307 32 H 2.100207 2.150286 6.356852 9.657857 1.081900 33 H 3.230217 2.148920 6.155739 12.279059 3.145710 34 H 3.253575 5.037709 1.905909 8.155898 4.394457 35 H 5.082960 6.123493 3.320575 10.941019 6.138318 36 H 6.899002 8.925755 3.349423 7.712839 8.199074 37 H 6.919396 9.124826 4.072015 5.633691 8.124127 38 H 8.103729 10.335348 5.833614 3.490922 9.145631 39 H 6.619657 8.676669 4.888210 3.492334 7.480612 40 H 5.115271 7.205691 2.520770 5.645366 6.206727 41 H 4.181983 4.544843 4.920315 10.692512 4.576239 42 H 7.113416 6.226747 8.275375 14.906759 7.112714 43 H 6.704629 6.077818 7.445167 14.691806 6.963947 44 H 3.259581 3.955573 4.080080 10.965183 4.116275 45 H 2.520681 4.186070 2.760384 9.208951 3.749309 46 H 5.634807 6.959348 2.985566 9.629306 6.662751 47 H 6.634123 7.914809 3.468626 10.540035 7.738635 48 H 6.076920 6.932238 4.175811 11.318466 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883172 3.914316 2.559898 1.532917 0.000000 16 C 5.445169 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782681 4.811625 3.912249 4.669276 18 C 6.669370 4.379712 4.263887 3.667465 4.342961 19 C 10.374392 8.959084 8.918763 8.913597 9.256465 20 C 7.386080 5.359531 5.276004 4.929745 5.473945 21 C 8.379293 6.405319 6.522828 6.142210 6.763202 22 C 9.258755 7.483789 7.588415 7.339771 7.878751 23 C 9.256617 7.670925 7.620007 7.537295 7.927650 24 C 8.367733 6.824740 6.587860 6.593393 6.867903 25 C 7.390107 5.626451 5.332706 5.231834 5.558174 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723948 3.582616 2.532694 3.619726 3.661326 28 C 4.385314 4.722784 3.806957 4.766755 4.653928 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351677 4.392881 3.848360 4.420316 4.634226 31 C 3.660684 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585436 4.860586 5.904308 34 H 4.396958 2.661719 1.921873 2.470147 3.062147 35 H 4.899234 2.735833 2.167490 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948539 5.668871 37 H 8.625047 6.561768 6.816816 6.309119 7.040338 38 H 10.098428 8.346792 8.551267 8.271039 8.857034 39 H 8.614880 7.279938 6.928085 7.069147 7.210622 40 H 6.837023 5.136382 4.614064 4.607228 4.787250 41 H 4.018403 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057212 43 H 4.997020 5.073687 4.697672 5.095518 5.347400 44 H 2.719040 1.091203 2.188454 2.810198 4.221155 45 H 3.299642 1.091392 2.176352 2.732521 4.175741 46 H 6.068621 4.220158 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511152 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772238 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423809 25 C 4.158054 3.762391 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749223 10.281073 6.755797 27 C 4.868265 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545632 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719614 9.088173 31 C 4.527882 6.852949 6.606898 11.479988 7.760441 32 H 6.768064 7.946509 7.060666 8.903984 7.156913 33 H 5.721274 7.616404 7.214045 11.287649 8.079034 34 H 2.423392 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825936 2.737574 2.728297 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673954 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407300 40 H 3.779787 4.033565 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622205 13.915277 10.609183 43 H 6.515033 8.776668 8.662086 13.614938 9.866105 44 H 3.376788 5.133214 5.001444 9.872542 6.121817 45 H 2.554158 3.920921 3.532018 8.118901 4.475610 46 H 2.763857 4.791739 4.182527 8.565537 5.078163 47 H 2.689344 4.480405 4.393034 9.430199 5.579033 48 H 3.434342 5.703703 5.399234 10.233815 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029982 9.070176 9.021979 7.912651 6.702646 27 C 8.693305 9.599902 9.351900 8.128964 7.045067 28 C 10.076065 10.982809 10.710409 9.465646 8.406344 29 C 10.839053 11.845446 11.699286 10.509178 9.368526 30 C 10.323048 11.429462 11.446218 10.350780 9.121017 31 C 8.969694 10.100016 10.178274 9.135257 7.873625 32 H 7.940006 8.388796 8.111201 7.339623 6.831264 33 H 9.098660 10.063230 10.119462 9.214473 8.156671 34 H 5.101066 5.995396 5.840151 4.722258 3.528112 35 H 6.800791 8.069977 8.397428 7.540840 6.166309 36 H 2.928296 4.248916 5.272145 5.287052 4.290780 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244147 9.036091 8.656840 7.381835 6.399264 42 H 11.916343 12.911686 12.736609 11.525924 10.407270 43 H 11.054628 12.213245 12.312957 11.263369 10.000967 44 H 7.088622 8.245715 8.555097 7.776985 6.541138 45 H 5.419235 6.517928 6.812281 6.091312 4.901681 46 H 6.433254 7.420246 7.299552 6.144489 4.914645 47 H 6.774075 7.930421 8.086450 7.124089 5.812640 48 H 7.825999 8.928267 8.927691 7.816098 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617052 5.600409 6.418127 7.181261 7.194989 33 H 3.148052 3.671414 4.080014 4.070452 3.593777 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762247 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335434 9.139995 10.509790 11.159161 10.518700 38 H 10.049588 10.624884 12.010003 12.843262 12.381171 39 H 8.134142 8.165349 9.447633 10.583629 10.567294 40 H 5.881411 6.107219 7.446032 8.457278 8.301786 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051176 45 H 3.459951 4.486554 5.711444 6.135336 5.431462 46 H 3.321369 3.651467 4.732518 5.438066 5.221078 47 H 4.004030 4.723070 5.635210 5.956309 5.402184 48 H 2.662846 3.187459 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462241 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431164 5.025824 4.972436 0.000000 35 H 2.829447 7.117593 4.766476 3.474617 0.000000 36 H 7.850856 8.751714 8.539426 5.213479 5.205135 37 H 9.141922 8.403170 9.278333 5.631115 6.814871 38 H 11.035660 9.149029 10.906024 7.020029 8.938919 39 H 9.429277 7.385838 9.487566 5.010218 8.078593 40 H 7.113814 6.459300 7.565810 2.740128 5.624285 41 H 3.368893 5.262528 4.235299 3.170664 4.520358 42 H 3.389605 7.961194 4.837426 6.929718 6.060475 43 H 2.135752 7.984399 4.096575 6.552621 4.572643 44 H 2.806452 5.153991 2.676921 3.641783 2.556997 45 H 4.104405 4.599015 3.786423 2.555018 3.024800 46 H 4.246090 7.405781 6.245021 2.639537 3.062179 47 H 4.424394 8.587178 6.821992 3.871030 2.512281 48 H 3.062550 7.870443 5.725253 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707952 2.456671 0.000000 39 H 6.301626 4.959089 4.305484 0.000000 40 H 4.763442 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801696 10.082840 7.316285 5.416277 42 H 11.087528 12.242290 13.914806 11.558854 9.475863 43 H 9.723420 11.167090 13.133726 11.532099 9.223469 44 H 6.023881 7.103647 9.055051 8.290376 6.096583 45 H 4.826066 5.525833 7.338617 6.660675 4.587159 46 H 5.803146 6.868306 8.444936 6.372304 4.036958 47 H 5.371110 6.958248 8.858600 7.544063 5.157580 48 H 6.700435 8.105746 9.917380 8.081582 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529433 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490527 6.393233 6.056357 4.762130 4.403985 47 H 4.891517 6.870277 5.982082 4.903898 4.822650 48 H 3.550610 5.129084 4.542026 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599250472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000000576 0.000000255 2 9 0.000000343 0.000001051 0.000000635 3 9 -0.000000293 0.000000478 -0.000000060 4 8 -0.000000111 -0.000000030 -0.000000047 5 7 0.000000648 -0.000000267 0.000000502 6 7 0.000000502 -0.000000374 0.000000186 7 7 0.000001166 -0.000000386 0.000000532 8 7 -0.000000135 0.000000048 -0.000000218 9 7 -0.000000463 -0.000002036 -0.000001127 10 6 0.000000830 -0.000000728 0.000000333 11 6 0.000000648 -0.000000165 0.000000618 12 6 0.000000515 0.000000249 0.000000371 13 6 -0.000000001 0.000000364 0.000000146 14 6 -0.000000154 0.000000586 0.000000127 15 6 -0.000000561 0.000000820 -0.000000087 16 6 -0.000000210 0.000000372 0.000000090 17 6 -0.000000141 0.000000164 0.000000054 18 6 -0.000000160 -0.000000095 -0.000000206 19 6 -0.000000375 -0.000001705 -0.000000938 20 6 -0.000000181 -0.000000554 -0.000000375 21 6 -0.000000099 -0.000000733 -0.000000296 22 6 -0.000000222 -0.000001102 -0.000000527 23 6 -0.000000297 -0.000001343 -0.000000738 24 6 -0.000000415 -0.000001118 -0.000000764 25 6 -0.000000403 -0.000000707 -0.000000607 26 6 0.000000018 0.000000549 0.000000205 27 6 -0.000000189 0.000000424 0.000000110 28 6 -0.000000185 0.000000650 0.000000100 29 6 -0.000000010 0.000000971 0.000000351 30 6 0.000000117 0.000001123 0.000000576 31 6 0.000000165 0.000000892 0.000000487 32 1 0.000000897 -0.000001019 0.000000260 33 1 0.000000804 0.000000277 0.000000641 34 1 -0.000000120 -0.000000121 -0.000000179 35 1 0.000000002 0.000000870 0.000000327 36 1 -0.000000051 0.000000132 0.000000026 37 1 0.000000044 -0.000000600 -0.000000188 38 1 -0.000000078 -0.000001270 -0.000000538 39 1 -0.000000568 -0.000001275 -0.000000930 40 1 -0.000000454 -0.000000585 -0.000000565 41 1 -0.000000257 0.000000147 -0.000000122 42 1 -0.000000049 0.000001143 0.000000399 43 1 0.000000245 0.000001403 0.000000711 44 1 0.000000596 0.000000430 0.000000623 45 1 0.000000467 0.000000017 0.000000294 46 1 -0.000000674 0.000000535 -0.000000288 47 1 -0.000000664 0.000000976 -0.000000120 48 1 -0.000000565 0.000000968 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000208 RMS 0.000000036 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= 1.18D-11 DEPred=-9.88D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.47601813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 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0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.110271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976603 6.695388 2 9 0 -1.994763 10.815133 2.800209 3 9 0 2.386993 9.360146 -0.036058 4 8 0 1.081036 8.426395 4.479610 5 7 0 1.111824 11.204076 5.090520 6 7 0 2.122453 10.931594 5.940783 7 7 0 2.691259 12.623069 4.552817 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765525 4.212398 11.970405 10 6 0 3.042678 11.807296 5.578973 11 6 0 1.467964 12.209514 4.271979 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352898 8.342842 4.379037 15 6 0 -1.366129 7.118937 3.456152 16 6 0 -1.476023 7.894195 5.808475 17 6 0 -2.183965 7.277349 8.050513 18 6 0 -0.864690 7.031797 7.769186 19 6 0 2.980427 4.692464 11.260117 20 6 0 0.122879 6.437198 8.679385 21 6 0 -0.115390 6.360291 10.059254 22 6 0 0.815459 5.786653 10.908693 23 6 0 2.015181 5.282160 10.387290 24 6 0 2.268707 5.360208 9.011603 25 6 0 1.328073 5.933209 8.170885 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289435 1.978297 28 6 0 1.299918 9.719918 0.665793 29 6 0 0.336113 10.505729 0.054414 30 6 0 -0.782375 10.869071 0.796878 31 6 0 -0.895019 10.438603 2.108455 32 1 0 4.000059 11.862246 6.079880 33 1 0 0.813334 12.606008 3.508327 34 1 0 0.898009 7.979857 5.329453 35 1 0 -2.211514 8.977301 4.142469 36 1 0 -2.733962 7.069992 8.957305 37 1 0 -1.029287 6.766954 10.479606 38 1 0 0.623732 5.734124 11.974937 39 1 0 3.197104 4.969594 8.608865 40 1 0 1.518937 5.987335 7.104956 41 1 0 1.958302 8.675424 2.423414 42 1 0 0.459681 10.823443 -0.974742 43 1 0 -1.569166 11.481953 0.371106 44 1 0 -0.941529 11.084425 4.839190 45 1 0 -0.251352 10.109630 6.148702 46 1 0 -0.485233 6.498885 3.638140 47 1 0 -2.260583 6.517142 3.635745 48 1 0 -1.365662 7.427280 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441370 3.879134 5.595349 2.844234 0.000000 6 N 5.931136 5.179598 6.185633 3.081492 1.348542 7 N 7.626778 5.319688 5.638885 4.495581 2.190270 8 N 2.553703 5.260915 7.401914 2.757513 4.375115 9 N 9.342813 12.683435 13.136012 9.004237 10.161620 10 C 7.211563 5.837955 6.160116 4.060434 2.081023 11 C 6.590682 4.012591 5.246207 3.808518 1.344526 12 C 4.083922 3.009996 5.825409 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806220 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346765 8.770205 4.068424 5.337581 19 C 8.183175 11.567611 12.236951 7.970270 9.162788 20 C 3.979680 7.629903 9.467247 4.744795 6.048230 21 C 4.695256 8.721891 10.824803 6.068991 7.046746 22 C 6.069253 9.946380 11.620118 6.954990 7.955340 23 C 6.759236 10.210643 11.198856 6.757183 7.996306 24 C 6.292592 9.301333 9.893111 5.599199 7.131905 25 C 4.977815 7.982392 8.956512 4.461224 6.108801 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607705 4.795986 4.704847 31 C 5.602151 1.352677 4.066154 3.684582 3.675061 32 H 7.998875 6.913073 6.801998 4.783998 3.123128 33 H 6.772052 3.405007 5.057142 4.299327 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240122 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734588 11.356707 6.573216 7.301688 38 H 6.765921 10.809662 12.669693 7.977304 8.806464 39 H 7.118197 9.739933 9.729744 5.786015 7.456266 40 H 4.921996 7.361017 7.945027 3.610155 5.606967 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364166 2.554668 4.507664 5.765397 5.434868 44 H 4.146853 2.310685 6.149816 3.359343 2.072134 45 H 3.494250 3.840523 6.765637 2.719266 2.043480 46 H 4.204417 4.648743 5.471400 2.622320 5.176757 47 H 3.462214 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877590 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176253 11.265614 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952658 0.000000 11 C 2.201441 1.321495 5.663031 11.335715 2.085602 12 C 2.431676 3.599826 3.369523 10.035447 3.470145 13 C 3.293658 4.409069 2.965408 10.001794 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925356 3.169180 10.357333 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029071 8.036070 2.305424 7.756024 7.344843 18 C 5.241612 7.365605 1.377539 6.858436 6.547515 19 C 8.243675 10.390668 6.482214 1.162477 9.104949 20 C 5.630082 7.867028 2.461139 5.389752 6.853884 21 C 6.547256 8.798893 3.730688 4.829850 7.727624 22 C 7.270404 9.521154 4.875022 3.508333 8.343534 23 C 7.190204 9.401441 5.085707 2.591207 8.170254 24 C 6.363306 8.532788 4.248313 3.508909 7.344857 25 C 5.530664 7.726766 2.867739 4.831016 6.645508 26 C 4.018180 4.363532 4.421576 11.335377 4.647607 27 C 4.390455 4.473138 5.177654 11.501117 4.770122 28 C 5.474508 5.047086 6.526914 12.814299 5.615486 29 C 6.166174 5.501407 7.202037 13.905313 6.288109 30 C 5.907766 5.408302 6.683562 13.778331 6.195137 31 C 4.902541 4.858826 5.358723 12.559632 5.424321 32 H 2.100207 2.150286 6.356836 9.657820 1.081900 33 H 3.230217 2.148920 6.155734 12.279043 3.145710 34 H 3.253573 5.037691 1.905908 8.155896 4.394446 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898996 8.925761 3.349424 7.712843 8.199069 37 H 6.919437 9.124877 4.072022 5.633690 8.124171 38 H 8.103757 10.335381 5.833618 3.490922 9.145659 39 H 6.619590 8.676583 4.888206 3.492335 7.480525 40 H 5.115195 7.205604 2.520762 5.645366 6.206638 41 H 4.182001 4.544831 4.920313 10.692507 4.576248 42 H 7.113437 6.226757 8.275373 14.906756 7.112736 43 H 6.704644 6.077835 7.445167 14.691804 6.963966 44 H 3.259578 3.955577 4.080087 10.965188 4.116275 45 H 2.520676 4.186071 2.760386 9.208957 3.749306 46 H 5.634810 6.959337 2.985568 9.629310 6.662747 47 H 6.634123 7.914804 3.468627 10.540037 7.738633 48 H 6.076927 6.932235 4.175813 11.318469 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811628 3.912249 4.669272 18 C 6.669370 4.379719 4.263889 3.667465 4.342960 19 C 10.374375 8.959086 8.918763 8.913598 9.256467 20 C 7.386075 5.359536 5.276005 4.929745 5.473945 21 C 8.379318 6.405346 6.522842 6.142215 6.763198 22 C 9.258773 7.483811 7.588426 7.339774 7.878748 23 C 9.256603 7.670928 7.620007 7.537296 7.927652 24 C 8.367689 6.824723 6.587848 6.593390 6.867910 25 C 7.390064 5.626431 5.332692 5.231830 5.558181 26 C 3.299723 2.514494 1.523586 2.534746 2.994846 27 C 3.723935 3.582616 2.532694 3.619726 3.661323 28 C 4.385305 4.722784 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585425 4.860584 5.904297 34 H 4.396942 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668867 37 H 8.625100 6.561814 6.816842 6.309128 7.040331 38 H 10.098464 8.346825 8.551285 8.271045 8.857029 39 H 8.614810 7.279906 6.928063 7.069142 7.210632 40 H 6.836949 5.136340 4.614035 4.607221 4.787265 41 H 4.018384 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073686 4.697672 5.095517 5.347396 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068608 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281071 6.755797 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897838 9.538790 30 C 5.869169 8.214630 7.958928 12.719612 9.088174 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768055 7.946498 7.060651 8.903948 7.156891 33 H 5.721277 7.616420 7.214050 11.287636 8.079033 34 H 2.423391 4.170881 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776672 8.662088 13.614937 9.866107 44 H 3.376798 5.133232 5.001457 9.872548 6.121828 45 H 2.554159 3.920930 3.532027 8.118907 4.475618 46 H 2.763857 4.791736 4.182526 8.565540 5.078164 47 H 2.689343 4.480398 4.393032 9.430201 5.579031 48 H 3.434342 5.703699 5.399234 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070186 9.021978 7.912637 6.702632 27 C 8.693315 9.599910 9.351897 8.128949 7.045052 28 C 10.076076 10.982817 10.710406 9.465630 8.406328 29 C 10.839065 11.845455 11.699284 10.509164 9.368512 30 C 10.323061 11.429473 11.446217 10.350767 9.121004 31 C 8.969707 10.100028 10.178274 9.135245 7.873612 32 H 7.940016 8.388799 8.111169 7.339556 6.831200 33 H 9.098690 10.063251 10.119452 9.214433 8.156632 34 H 5.101077 5.995404 5.840150 4.722245 3.528095 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656835 7.381819 6.399247 42 H 11.916354 12.911694 12.736607 11.525910 10.407256 43 H 11.054642 12.213256 12.312957 11.263357 10.000955 44 H 7.088654 8.245742 8.555105 7.776973 6.541124 45 H 5.419266 6.517955 6.812288 6.091298 4.901663 46 H 6.433249 7.420243 7.299555 6.144499 4.914656 47 H 6.774063 7.930411 8.086451 7.124101 5.812652 48 H 7.825997 8.928266 8.927693 7.816104 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600427 6.418151 7.181287 7.195011 33 H 3.148035 3.671384 4.079985 4.070433 3.593771 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335458 9.140016 10.509810 11.159183 10.518724 38 H 10.049605 10.624899 12.010017 12.843278 12.381189 39 H 8.134119 8.165323 9.447607 10.583604 10.567271 40 H 5.881383 6.107189 7.446003 8.457251 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651462 4.732511 5.438060 5.221072 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025814 4.972418 0.000000 35 H 2.829447 7.117592 4.766482 3.474616 0.000000 36 H 7.850859 8.751704 8.539446 5.213480 5.205135 37 H 9.141947 8.403209 9.278391 5.631135 6.814881 38 H 11.035678 9.149053 10.906064 7.020043 8.938925 39 H 9.429255 7.385740 9.487500 5.010196 8.078586 40 H 7.113789 6.459205 7.565742 2.740093 5.624277 41 H 3.368893 5.262543 4.235266 3.170663 4.520359 42 H 3.389605 7.961224 4.837408 6.929718 6.060476 43 H 2.135752 7.984422 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676930 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024793 46 H 4.246085 7.405780 6.245004 2.639540 3.062179 47 H 4.424392 8.587176 6.821986 3.871032 2.512282 48 H 3.062546 7.870449 5.725240 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763453 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801715 10.082853 7.316257 5.416245 42 H 11.087529 12.242313 13.914822 11.558830 9.475837 43 H 9.723424 11.167115 13.133745 11.532078 9.223446 44 H 6.023899 7.103699 9.055089 8.290349 6.096549 45 H 4.826075 5.525884 7.338654 6.660647 4.587120 46 H 5.803142 6.868298 8.444930 6.372318 4.036978 47 H 5.371101 6.958228 8.858585 7.544082 5.157606 48 H 6.700431 8.105742 9.917377 8.081591 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490522 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903902 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601152071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3124 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000047 0.000000616 0.000000168 2 9 0.000000301 0.000001070 0.000000633 3 9 -0.000000332 0.000000498 -0.000000043 4 8 -0.000000153 0.000000030 -0.000000106 5 7 0.000000697 0.000000049 0.000000354 6 7 0.000000712 -0.000000665 0.000000263 7 7 0.000000749 -0.000000368 0.000000452 8 7 -0.000000215 0.000000006 -0.000000099 9 7 -0.000000382 -0.000002074 -0.000001057 10 6 0.000000829 -0.000000753 0.000000430 11 6 0.000000818 -0.000000075 0.000000515 12 6 0.000000422 0.000000141 0.000000411 13 6 0.000000109 0.000000316 0.000000150 14 6 -0.000000163 0.000000615 0.000000158 15 6 -0.000000528 0.000000763 -0.000000099 16 6 -0.000000128 0.000000435 0.000000004 17 6 -0.000000024 0.000000169 -0.000000018 18 6 -0.000000144 -0.000000169 -0.000000076 19 6 -0.000000657 -0.000001571 -0.000001185 20 6 -0.000000222 -0.000000517 -0.000000342 21 6 -0.000000082 -0.000000723 -0.000000342 22 6 0.000000051 -0.000001178 -0.000000596 23 6 -0.000000291 -0.000001337 -0.000000688 24 6 -0.000000487 -0.000001158 -0.000000604 25 6 -0.000000313 -0.000000802 -0.000000532 26 6 0.000000032 0.000000570 0.000000219 27 6 -0.000000148 0.000000434 0.000000043 28 6 -0.000000136 0.000000605 0.000000162 29 6 -0.000000042 0.000000998 0.000000353 30 6 0.000000127 0.000001135 0.000000518 31 6 0.000000172 0.000000913 0.000000476 32 1 0.000000912 -0.000001022 0.000000257 33 1 0.000000868 0.000000206 0.000000758 34 1 -0.000000166 -0.000000111 -0.000000144 35 1 -0.000000014 0.000000862 0.000000332 36 1 -0.000000005 0.000000119 0.000000051 37 1 0.000000036 -0.000000530 -0.000000192 38 1 -0.000000067 -0.000001225 -0.000000562 39 1 -0.000000628 -0.000001291 -0.000000923 40 1 -0.000000501 -0.000000607 -0.000000599 41 1 -0.000000256 0.000000154 -0.000000138 42 1 -0.000000043 0.000001139 0.000000403 43 1 0.000000245 0.000001399 0.000000723 44 1 0.000000575 0.000000410 0.000000574 45 1 0.000000454 0.000000032 0.000000376 46 1 -0.000000688 0.000000535 -0.000000295 47 1 -0.000000681 0.000000976 -0.000000116 48 1 -0.000000568 0.000000980 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 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 0.000000284 RMS 0.000000048 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -5.00D-12 DEPred=-1.11D-11 R= 4.51D-01 Trust test= 4.51D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.67384435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10850 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56082 0.00000 0.00000 0.00002 0.00002 -1.56080 D15 2.57680 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53669 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60479 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64492 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 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0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.054311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976607 6.695385 2 9 0 -1.994763 10.815125 2.800209 3 9 0 2.387007 9.360165 -0.036051 4 8 0 1.081041 8.426393 4.479610 5 7 0 1.111813 11.204081 5.090520 6 7 0 2.122457 10.931595 5.940764 7 7 0 2.691223 12.623104 4.552823 8 7 0 -0.489713 7.380862 6.490451 9 7 0 3.765513 4.212379 11.970406 10 6 0 3.042665 11.807316 5.578959 11 6 0 1.467930 12.209538 4.271992 12 6 0 -0.110356 10.433922 5.116191 13 6 0 -0.055254 9.193679 4.184244 14 6 0 -1.352892 8.342833 4.379032 15 6 0 -1.366115 7.118926 3.456148 16 6 0 -1.476019 7.894187 5.808470 17 6 0 -2.183960 7.277355 8.050513 18 6 0 -0.864688 7.031795 7.769185 19 6 0 2.980418 4.692449 11.260118 20 6 0 0.122880 6.437195 8.679384 21 6 0 -0.115365 6.360343 10.059260 22 6 0 0.815481 5.786701 10.908700 23 6 0 2.015175 5.282150 10.387290 24 6 0 2.268678 5.360143 9.011595 25 6 0 1.328047 5.933149 8.170877 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185384 9.289442 1.978301 28 6 0 1.299929 9.719930 0.665798 29 6 0 0.336121 10.505738 0.054419 30 6 0 -0.782370 10.869073 0.796881 31 6 0 -0.895015 10.438601 2.108457 32 1 0 4.000053 11.862270 6.079854 33 1 0 0.813284 12.606038 3.508357 34 1 0 0.898013 7.979852 5.329452 35 1 0 -2.211510 8.977288 4.142461 36 1 0 -2.733955 7.070002 8.957307 37 1 0 -1.029239 6.767054 10.479616 38 1 0 0.623774 5.734216 11.974950 39 1 0 3.197053 4.969484 8.608853 40 1 0 1.518892 5.987235 7.104943 41 1 0 1.958312 8.675434 2.423417 42 1 0 0.459691 10.823456 -0.974736 43 1 0 -1.569162 11.481953 0.371108 44 1 0 -0.941539 11.084410 4.839197 45 1 0 -0.251349 10.109619 6.148705 46 1 0 -0.485218 6.498877 3.638141 47 1 0 -2.260569 6.517129 3.635737 48 1 0 -1.365643 7.427269 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916293 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441358 3.879127 5.595344 2.844241 0.000000 6 N 5.931136 5.179590 6.185604 3.081486 1.348542 7 N 7.626764 5.319672 5.638890 4.495602 2.190270 8 N 2.553703 5.260914 7.401917 2.757514 4.375122 9 N 9.342811 12.683436 13.136018 9.004240 10.161636 10 C 7.211559 5.837943 6.160095 4.060441 2.081023 11 C 6.590662 4.012577 5.246224 3.808540 1.344526 12 C 4.083907 3.009997 5.825408 2.419677 1.444818 13 C 4.031217 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712554 3.806223 5.595045 2.957281 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333822 9.519682 4.973115 5.919700 18 C 2.540641 6.346761 8.770207 4.068423 5.337580 19 C 8.183173 11.567611 12.236957 7.970273 9.162803 20 C 3.979680 7.629900 9.467250 4.744795 6.048234 21 C 4.695257 8.721871 10.824791 6.068974 7.046711 22 C 6.069254 9.946363 11.620108 6.954976 7.955315 23 C 6.759235 10.210642 11.198861 6.757185 7.996318 24 C 6.292590 9.301348 9.893133 5.599220 7.131954 25 C 4.977813 7.982407 8.956534 4.461247 6.108852 26 C 5.260862 2.372478 3.623988 2.357418 3.010349 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670787 29 C 7.835364 3.614983 2.350884 4.945796 5.143121 30 C 6.922452 2.342249 3.607704 4.795986 4.704838 31 C 5.602145 1.352677 4.066154 3.684582 3.675054 32 H 7.998877 6.913060 6.801966 4.784001 3.123128 33 H 6.772024 3.404992 5.057184 4.299355 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240131 35 H 2.843546 2.286102 6.225183 3.355301 4.111192 36 H 2.447727 7.244460 10.599509 6.036867 6.843433 37 H 4.419116 8.734552 11.356681 6.573185 7.301620 38 H 6.765923 10.809637 12.669674 7.977283 8.806417 39 H 7.118194 9.739959 9.729780 5.786050 7.456345 40 H 4.921991 7.361048 7.945066 3.610205 5.607058 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112076 43 H 7.364160 2.554667 4.507664 5.765397 5.434859 44 H 4.146828 2.310686 6.149819 3.359343 2.072133 45 H 3.494238 3.840528 6.765634 2.719263 2.043481 46 H 4.204425 4.648747 5.471410 2.622318 5.176761 47 H 3.462228 4.386516 6.569995 3.940021 5.954567 48 H 4.608838 3.468045 4.877593 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442217 6.430697 0.000000 9 N 9.176278 11.265653 7.627329 0.000000 10 C 1.320823 1.357194 5.736028 9.952697 0.000000 11 C 2.201441 1.321495 5.663041 11.335741 2.085602 12 C 2.431677 3.599826 3.369522 10.035448 3.470145 13 C 3.293652 4.409075 2.965409 10.001796 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734099 6.925364 3.169177 10.357327 6.776774 16 C 4.710879 6.426914 1.304377 8.888128 5.981953 17 C 6.029074 8.036061 2.305424 7.756022 7.344844 18 C 5.241621 7.365611 1.377539 6.858435 6.547526 19 C 8.243698 10.390704 6.482214 1.162477 9.104986 20 C 5.630095 7.867043 2.461139 5.389750 6.853902 21 C 6.547229 8.798862 3.730683 4.829850 7.727598 22 C 7.270386 9.521134 4.875019 3.508333 8.343518 23 C 7.190225 9.401471 5.085707 2.591207 8.170286 24 C 6.363369 8.532866 4.248317 3.508909 7.344936 25 C 5.530728 7.726840 2.867744 4.831016 6.645584 26 C 4.018164 4.363532 4.421577 11.335379 4.647596 27 C 4.390432 4.473144 5.177656 11.501122 4.770107 28 C 5.474482 5.047087 6.526916 12.814304 5.615466 29 C 6.166150 5.501398 7.202038 13.905317 6.288086 30 C 5.907747 5.408288 6.683562 13.778334 6.195116 31 C 4.902526 4.858815 5.358723 12.559634 5.424306 32 H 2.100207 2.150286 6.356855 9.657869 1.081900 33 H 3.230217 2.148920 6.155741 12.279065 3.145710 34 H 3.253576 5.037713 1.905910 8.155898 4.394459 35 H 5.082960 6.123493 3.320575 10.941019 6.138318 36 H 6.898998 8.925749 3.349423 7.712838 8.199069 37 H 6.919376 9.124803 4.072013 5.633691 8.124105 38 H 8.103715 10.335333 5.833612 3.490921 9.145616 39 H 6.619684 8.676701 4.888212 3.492334 7.480644 40 H 5.115301 7.205723 2.520772 5.645366 6.206759 41 H 4.181978 4.544846 4.920316 10.692513 4.576238 42 H 7.113412 6.226747 8.275375 14.906760 7.112711 43 H 6.704626 6.077816 7.445167 14.691806 6.963944 44 H 3.259581 3.955572 4.080080 10.965185 4.116275 45 H 2.520682 4.186070 2.760385 9.208954 3.749309 46 H 5.634805 6.959352 2.985563 9.629301 6.662751 47 H 6.634122 7.914810 3.468624 10.540031 7.738636 48 H 6.076918 6.932240 4.175809 11.318462 6.976689 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965559 2.519001 1.503242 2.479219 17 C 7.206937 4.782676 4.811624 3.912249 4.669279 18 C 6.669369 4.379710 4.263886 3.667465 4.342961 19 C 10.374398 8.959086 8.918764 8.913597 9.256461 20 C 7.386082 5.359531 5.276004 4.929745 5.473944 21 C 8.379283 6.405311 6.522823 6.142209 6.763203 22 C 9.258748 7.483782 7.588411 7.339769 7.878751 23 C 9.256622 7.670927 7.620007 7.537295 7.927647 24 C 8.367750 6.824750 6.587865 6.593394 6.867898 25 C 7.390123 5.626461 5.332712 5.231835 5.558169 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723951 3.582616 2.532694 3.619727 3.661327 28 C 4.385317 4.722784 3.806957 4.766755 4.653929 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351677 4.392881 3.848360 4.420316 4.634227 31 C 3.660685 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627509 33 H 1.081162 2.855929 3.585439 4.860587 5.904312 34 H 4.396962 2.661720 1.921873 2.470147 3.062146 35 H 4.899234 2.735833 2.167490 1.093492 2.153886 36 H 8.125444 5.740505 5.870909 4.948539 5.668874 37 H 8.625026 6.561752 6.816807 6.309116 7.040341 38 H 10.098414 8.346781 8.551261 8.271038 8.857035 39 H 8.614906 7.279953 6.928094 7.069149 7.210615 40 H 6.837051 5.136401 4.614076 4.607230 4.787243 41 H 4.018407 3.823964 2.724617 3.859938 3.813275 42 H 5.519595 6.129934 5.434742 6.172664 6.057213 43 H 4.997020 5.073687 4.697672 5.095518 5.347401 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068624 4.220158 2.782993 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735076 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975350 4.403173 3.772238 2.451087 2.423363 23 C 6.322718 5.203278 4.267240 1.428730 2.798544 24 C 5.541132 4.942202 3.762444 2.451171 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401809 26 C 3.860725 6.240625 5.749223 10.281073 6.755797 27 C 4.868265 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214626 7.958926 12.719614 9.088173 31 C 4.527881 6.852947 6.606897 11.479988 7.760441 32 H 6.768064 7.946506 7.060667 8.903994 7.156917 33 H 5.721273 7.616398 7.214044 11.287655 8.079034 34 H 2.423391 4.170879 3.155665 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825934 2.737577 2.728296 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183335 5.881608 4.632052 2.674487 3.407299 40 H 3.779788 4.033563 2.685847 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622204 13.915277 10.609182 43 H 6.515032 8.776666 8.662085 13.614939 9.866105 44 H 3.376786 5.133208 5.001442 9.872544 6.121816 45 H 2.554157 3.920915 3.532016 8.118903 4.475610 46 H 2.763857 4.791741 4.182526 8.565532 5.078161 47 H 2.689345 4.480409 4.393035 9.430195 5.579032 48 H 3.434342 5.703705 5.399234 10.233811 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029978 9.070172 9.021979 7.912656 6.702651 27 C 8.693301 9.599898 9.351900 8.128969 7.045073 28 C 10.076061 10.982805 10.710409 9.465651 8.406349 29 C 10.839049 11.845442 11.699287 10.509183 9.368531 30 C 10.323043 11.429459 11.446219 10.350785 9.121021 31 C 8.969689 10.100012 10.178274 9.135262 7.873629 32 H 7.939996 8.388789 8.111210 7.339647 6.831285 33 H 9.098650 10.063222 10.119466 9.214488 8.156685 34 H 5.101062 5.995392 5.840151 4.722264 3.528118 35 H 6.800790 8.069976 8.397428 7.540841 6.166310 36 H 2.928298 4.248917 5.272144 5.287050 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036087 8.656840 7.381841 6.399270 42 H 11.916339 12.911682 12.736610 11.525928 10.407275 43 H 11.054624 12.213241 12.312957 11.263373 10.000972 44 H 7.088613 8.245708 8.555098 7.776993 6.541147 45 H 5.419226 6.517922 6.812282 6.091322 4.901691 46 H 6.433254 7.420245 7.299548 6.144483 4.914639 47 H 6.774078 7.930422 8.086447 7.124082 5.812632 48 H 7.825999 8.928267 8.927688 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617050 5.600406 6.418122 7.181257 7.194986 33 H 3.148057 3.671421 4.080022 4.070458 3.593781 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762247 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210547 37 H 8.335425 9.139986 10.509782 11.159153 10.518691 38 H 10.049581 10.624878 12.009996 12.843256 12.381165 39 H 8.134151 8.165358 9.447642 10.583637 10.567302 40 H 5.881421 6.107230 7.446042 8.457287 8.301795 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991295 4.929831 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321370 3.651470 4.732520 5.438069 5.221080 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662847 3.187460 3.923794 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462238 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025826 4.972440 0.000000 35 H 2.829446 7.117593 4.766476 3.474617 0.000000 36 H 7.850854 8.751710 8.539418 5.213478 5.205135 37 H 9.141913 8.403148 9.278312 5.631107 6.814868 38 H 11.035654 9.149014 10.906010 7.020024 8.938917 39 H 9.429285 7.385874 9.487590 5.010226 8.078595 40 H 7.113823 6.459335 7.565836 2.740142 5.624288 41 H 3.368892 5.262524 4.235307 3.170664 4.520359 42 H 3.389605 7.961190 4.837432 6.929718 6.060474 43 H 2.135752 7.984396 4.096577 6.552621 4.572642 44 H 2.806453 5.153991 2.676918 3.641783 2.556997 45 H 4.104405 4.599016 3.786422 2.555018 3.024801 46 H 4.246091 7.405781 6.245027 2.639535 3.062179 47 H 4.424394 8.587178 6.821994 3.871029 2.512281 48 H 3.062551 7.870442 5.725257 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707955 2.456671 0.000000 39 H 6.301623 4.959089 4.305483 0.000000 40 H 4.763438 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801688 10.082834 7.316294 5.416289 42 H 11.087527 12.242282 13.914800 11.558863 9.475872 43 H 9.723418 11.167081 13.133720 11.532107 9.223477 44 H 6.023874 7.103631 9.055040 8.290390 6.096599 45 H 4.826059 5.525816 7.338605 6.660690 4.587178 46 H 5.803148 6.868308 8.444937 6.372295 4.036948 47 H 5.371114 6.958255 8.858604 7.544052 5.157567 48 H 6.700438 8.105748 9.917380 8.081576 5.697133 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490529 6.393236 6.056358 4.762129 4.403985 47 H 4.891519 6.870278 5.982083 4.903898 4.822650 48 H 3.550611 5.129086 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599148867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000030 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3525 3348. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000053 0.000000575 0.000000283 2 9 0.000000342 0.000001053 0.000000637 3 9 -0.000000299 0.000000474 -0.000000053 4 8 -0.000000085 -0.000000040 -0.000000051 5 7 0.000000626 -0.000000376 0.000000562 6 7 0.000000457 -0.000000319 0.000000182 7 7 0.000001252 -0.000000413 0.000000567 8 7 -0.000000096 0.000000003 -0.000000152 9 7 -0.000000477 -0.000002027 -0.000001139 10 6 0.000000827 -0.000000681 0.000000267 11 6 0.000000670 -0.000000151 0.000000641 12 6 0.000000528 0.000000266 0.000000355 13 6 -0.000000016 0.000000356 0.000000166 14 6 -0.000000147 0.000000578 0.000000101 15 6 -0.000000569 0.000000840 -0.000000081 16 6 -0.000000229 0.000000361 0.000000148 17 6 -0.000000117 0.000000147 0.000000043 18 6 -0.000000150 -0.000000051 -0.000000272 19 6 -0.000000257 -0.000001771 -0.000000834 20 6 -0.000000197 -0.000000546 -0.000000409 21 6 -0.000000122 -0.000000727 -0.000000297 22 6 -0.000000319 -0.000001066 -0.000000505 23 6 -0.000000294 -0.000001344 -0.000000757 24 6 -0.000000409 -0.000001102 -0.000000844 25 6 -0.000000432 -0.000000683 -0.000000633 26 6 0.000000015 0.000000538 0.000000223 27 6 -0.000000152 0.000000404 0.000000086 28 6 -0.000000200 0.000000671 0.000000072 29 6 -0.000000002 0.000000961 0.000000365 30 6 0.000000125 0.000001118 0.000000584 31 6 0.000000119 0.000000931 0.000000445 32 1 0.000000875 -0.000001022 0.000000245 33 1 0.000000792 0.000000292 0.000000616 34 1 -0.000000121 -0.000000132 -0.000000170 35 1 -0.000000004 0.000000884 0.000000321 36 1 -0.000000058 0.000000136 0.000000007 37 1 0.000000051 -0.000000618 -0.000000192 38 1 -0.000000084 -0.000001280 -0.000000521 39 1 -0.000000549 -0.000001270 -0.000000935 40 1 -0.000000447 -0.000000578 -0.000000549 41 1 -0.000000255 0.000000139 -0.000000115 42 1 -0.000000051 0.000001141 0.000000406 43 1 0.000000252 0.000001400 0.000000714 44 1 0.000000579 0.000000439 0.000000631 45 1 0.000000466 0.000000009 0.000000294 46 1 -0.000000663 0.000000534 -0.000000282 47 1 -0.000000664 0.000000978 -0.000000118 48 1 -0.000000565 0.000000970 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 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 0.000000246 RMS 0.000000055 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.91D-11 DEPred=-2.05D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.11910056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.702382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994764 10.815135 2.800209 3 9 0 2.386990 9.360144 -0.036059 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204074 5.090521 6 7 0 2.122451 10.931592 5.940788 7 7 0 2.691267 12.623061 4.552818 8 7 0 -0.489716 7.380874 6.490455 9 7 0 3.765528 4.212404 11.970405 10 6 0 3.042679 11.807290 5.578978 11 6 0 1.467971 12.209508 4.271978 12 6 0 -0.110353 10.433931 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366131 7.118938 3.456152 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183966 7.277347 8.050512 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980429 4.692469 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360285 10.059253 22 6 0 0.815457 5.786648 10.908691 23 6 0 2.015182 5.282164 10.387289 24 6 0 2.268711 5.360218 9.011603 25 6 0 1.328077 5.933218 8.170885 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185373 9.289434 1.978297 28 6 0 1.299916 9.719917 0.665792 29 6 0 0.336111 10.505728 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895020 10.438604 2.108455 32 1 0 4.000060 11.862239 6.079888 33 1 0 0.813344 12.606002 3.508322 34 1 0 0.898007 7.979858 5.329453 35 1 0 -2.211515 8.977303 4.142469 36 1 0 -2.733963 7.069989 8.957304 37 1 0 -1.029294 6.766941 10.479604 38 1 0 0.623727 5.734114 11.974935 39 1 0 3.197111 4.969610 8.608866 40 1 0 1.518943 5.987349 7.104957 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459679 10.823442 -0.974743 43 1 0 -1.569166 11.481954 0.371105 44 1 0 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6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236949 7.970269 9.162782 20 C 3.979680 7.629904 9.467246 4.744794 6.048227 21 C 4.695256 8.721894 10.824804 6.068993 7.046747 22 C 6.069253 9.946381 11.620118 6.954991 7.955341 23 C 6.759237 10.210642 11.198855 6.757182 7.996301 24 C 6.292593 9.301331 9.893108 5.599196 7.131895 25 C 4.977816 7.982390 8.956509 4.461220 6.108791 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621681 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835367 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704849 31 C 5.602152 1.352677 4.066154 3.684582 3.675063 32 H 7.998874 6.913077 6.802005 4.783996 3.123128 33 H 6.772057 3.405011 5.057133 4.299321 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286103 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036869 6.843446 37 H 4.419113 8.734593 11.356710 6.573219 7.301695 38 H 6.765921 10.809665 12.669695 7.977306 8.806467 39 H 7.118197 9.739929 9.729738 5.786009 7.456253 40 H 4.921997 7.361013 7.945021 3.610148 5.606953 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434871 44 H 4.146858 2.310684 6.149815 3.359343 2.072135 45 H 3.494251 3.840522 6.765638 2.719267 2.043479 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462212 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430678 0.000000 9 N 9.176245 11.265602 7.627330 0.000000 10 C 1.320823 1.357194 5.736006 9.952645 0.000000 11 C 2.201441 1.321496 5.663028 11.335706 2.085602 12 C 2.431676 3.599827 3.369523 10.035445 3.470145 13 C 3.293659 4.409067 2.965408 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029069 8.036070 2.305424 7.756025 7.344841 18 C 5.241608 7.365602 1.377539 6.858436 6.547510 19 C 8.243666 10.390657 6.482214 1.162477 9.104937 20 C 5.630077 7.867023 2.461139 5.389752 6.853877 21 C 6.547255 8.798893 3.730689 4.829850 7.727623 22 C 7.270402 9.521152 4.875023 3.508333 8.343530 23 C 7.190196 9.401432 5.085707 2.591207 8.170244 24 C 6.363294 8.532773 4.248313 3.508909 7.344841 25 C 5.530652 7.726752 2.867739 4.831016 6.645493 26 C 4.018183 4.363532 4.421576 11.335375 4.647610 27 C 4.390460 4.473136 5.177653 11.501115 4.770125 28 C 5.474513 5.047086 6.526913 12.814297 5.615491 29 C 6.166180 5.501409 7.202036 13.905311 6.288114 30 C 5.907770 5.408305 6.683562 13.778330 6.195142 31 C 4.902545 4.858829 5.358722 12.559631 5.424325 32 H 2.100207 2.150286 6.356830 9.657804 1.081900 33 H 3.230216 2.148920 6.155732 12.279035 3.145710 34 H 3.253572 5.037686 1.905907 8.155895 4.394442 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898993 8.925762 3.349424 7.712843 8.199067 37 H 6.919441 9.124883 4.072023 5.633690 8.124175 38 H 8.103757 10.335382 5.833618 3.490922 9.145658 39 H 6.619574 8.676561 4.888205 3.492335 7.480503 40 H 5.115179 7.205584 2.520761 5.645365 6.206618 41 H 4.182006 4.544827 4.920312 10.692505 4.576250 42 H 7.113443 6.226760 8.275373 14.906754 7.112742 43 H 6.704648 6.077840 7.445167 14.691803 6.963971 44 H 3.259578 3.955578 4.080088 10.965187 4.116276 45 H 2.520674 4.186071 2.760386 9.208956 3.749305 46 H 5.634811 6.959333 2.985569 9.629312 6.662746 47 H 6.634123 7.914803 3.468627 10.540039 7.738632 48 H 6.076929 6.932234 4.175814 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479219 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263889 3.667465 4.342960 19 C 10.374367 8.959084 8.918762 8.913598 9.256469 20 C 7.386072 5.359537 5.276005 4.929745 5.473945 21 C 8.379320 6.405350 6.522844 6.142216 6.763198 22 C 9.258773 7.483813 7.588428 7.339775 7.878748 23 C 9.256596 7.670927 7.620006 7.537296 7.927654 24 C 8.367677 6.824718 6.587845 6.593390 6.867912 25 C 7.390052 5.626427 5.332689 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093112 30 C 4.351684 4.392881 3.848360 4.420316 4.634222 31 C 3.660691 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627510 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396937 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668866 37 H 8.625108 6.561821 6.816846 6.309129 7.040330 38 H 10.098467 8.346830 8.551287 8.271045 8.857028 39 H 8.614792 7.279898 6.928058 7.069141 7.210635 40 H 6.836932 5.136332 4.614029 4.607220 4.787268 41 H 4.018379 3.823965 2.724617 3.859936 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057207 43 H 4.997033 5.073686 4.697672 5.095518 5.347395 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359939 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760443 32 H 6.768052 7.946495 7.060645 8.903933 7.156883 33 H 5.721278 7.616424 7.214050 11.287629 8.079031 34 H 2.423391 4.170880 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215234 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133236 5.001460 9.872547 6.121829 45 H 2.554159 3.920932 3.532028 8.118906 4.475619 46 H 2.763857 4.791735 4.182527 8.565542 5.078165 47 H 2.689343 4.480396 4.393031 9.430202 5.579031 48 H 3.434342 5.703698 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070187 9.021977 7.912634 6.702629 27 C 8.693317 9.599911 9.351896 8.128946 7.045048 28 C 10.076077 10.982818 10.710404 9.465627 8.406325 29 C 10.839066 11.845456 11.699283 10.509161 9.368509 30 C 10.323062 11.429474 11.446217 10.350764 9.121001 31 C 8.969709 10.100029 10.178273 9.135242 7.873609 32 H 7.940013 8.388793 8.111155 7.339537 6.831183 33 H 9.098693 10.063252 10.119447 9.214422 8.156622 34 H 5.101078 5.995405 5.840149 4.722242 3.528092 35 H 6.800797 8.069981 8.397428 7.540835 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036098 8.656834 7.381815 6.399243 42 H 11.916356 12.911695 12.736606 11.525906 10.407253 43 H 11.054644 12.213257 12.312956 11.263355 10.000953 44 H 7.088659 8.245746 8.555104 7.776969 6.541121 45 H 5.419271 6.517958 6.812287 6.091294 4.901659 46 H 6.433249 7.420243 7.299557 6.144502 4.914658 47 H 6.774061 7.930410 8.086453 7.124104 5.812656 48 H 7.825997 8.928266 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600432 6.418158 7.181293 7.195017 33 H 3.148031 3.671377 4.079977 4.070428 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335461 9.140019 10.509814 11.159187 10.518728 38 H 10.049607 10.624901 12.010019 12.843280 12.381191 39 H 8.134114 8.165317 9.447602 10.583599 10.567267 40 H 5.881377 6.107183 7.445998 8.457246 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025810 4.972413 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850860 8.751700 8.539451 5.213480 5.205135 37 H 9.141951 8.403211 9.278400 5.631138 6.814883 38 H 11.035680 9.149050 10.906068 7.020044 8.938926 39 H 9.429251 7.385715 9.487484 5.010191 8.078585 40 H 7.113784 6.459183 7.565727 2.740086 5.624276 41 H 3.368893 5.262546 4.235257 3.170663 4.520358 42 H 3.389605 7.961231 4.837403 6.929718 6.060476 43 H 2.135752 7.984428 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676933 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246084 7.405779 6.244999 2.639541 3.062179 47 H 4.424391 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870451 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707945 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801718 10.082855 7.316251 5.416238 42 H 11.087530 12.242316 13.914824 11.558825 9.475832 43 H 9.723425 11.167119 13.133747 11.532073 9.223441 44 H 6.023903 7.103708 9.055095 8.290342 6.096543 45 H 4.826077 5.525892 7.338659 6.660641 4.587112 46 H 5.803141 6.868296 8.444930 6.372322 4.036983 47 H 5.371100 6.958224 8.858583 7.544087 5.157611 48 H 6.700430 8.105741 9.917377 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602474087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000137 0.000000636 0.000000141 2 9 0.000000288 0.000001076 0.000000639 3 9 -0.000000338 0.000000502 -0.000000043 4 8 -0.000000185 0.000000046 -0.000000117 5 7 0.000000762 0.000000138 0.000000347 6 7 0.000000746 -0.000000697 0.000000250 7 7 0.000000648 -0.000000339 0.000000387 8 7 -0.000000339 0.000000042 -0.000000048 9 7 -0.000000438 -0.000002038 -0.000001109 10 6 0.000000801 -0.000000836 0.000000525 11 6 0.000000816 -0.000000079 0.000000471 12 6 0.000000420 0.000000113 0.000000438 13 6 0.000000139 0.000000322 0.000000150 14 6 -0.000000167 0.000000639 0.000000148 15 6 -0.000000509 0.000000733 -0.000000110 16 6 0.000000049 0.000000393 0.000000015 17 6 0.000000028 0.000000160 0.000000016 18 6 -0.000000100 -0.000000187 -0.000000158 19 6 -0.000000433 -0.000001718 -0.000000980 20 6 -0.000000237 -0.000000516 -0.000000298 21 6 -0.000000065 -0.000000724 -0.000000410 22 6 -0.000000043 -0.000001133 -0.000000577 23 6 -0.000000412 -0.000001261 -0.000000769 24 6 -0.000000490 -0.000001136 -0.000000741 25 6 -0.000000341 -0.000000795 -0.000000508 26 6 0.000000030 0.000000575 0.000000229 27 6 -0.000000159 0.000000445 0.000000045 28 6 -0.000000121 0.000000584 0.000000183 29 6 -0.000000057 0.000001008 0.000000345 30 6 0.000000129 0.000001139 0.000000498 31 6 0.000000208 0.000000893 0.000000490 32 1 0.000000933 -0.000001009 0.000000268 33 1 0.000000885 0.000000189 0.000000771 34 1 -0.000000176 -0.000000101 -0.000000145 35 1 -0.000000026 0.000000860 0.000000334 36 1 -0.000000002 0.000000114 0.000000065 37 1 0.000000034 -0.000000541 -0.000000189 38 1 -0.000000055 -0.000001250 -0.000000542 39 1 -0.000000597 -0.000001294 -0.000000905 40 1 -0.000000497 -0.000000600 -0.000000585 41 1 -0.000000256 0.000000159 -0.000000146 42 1 -0.000000042 0.000001138 0.000000402 43 1 0.000000243 0.000001401 0.000000725 44 1 0.000000574 0.000000414 0.000000553 45 1 0.000000452 0.000000041 0.000000375 46 1 -0.000000703 0.000000540 -0.000000300 47 1 -0.000000691 0.000000973 -0.000000114 48 1 -0.000000570 0.000000982 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000222 RMS 0.000000044 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.36D-11 DEPred=-2.70D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.17611281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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-0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.221826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695387 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360158 -0.036054 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111817 11.204080 5.090519 6 7 0 2.122455 10.931596 5.940771 7 7 0 2.691236 12.623093 4.552820 8 7 0 -0.489713 7.380866 6.490453 9 7 0 3.765516 4.212382 11.970406 10 6 0 3.042669 11.807310 5.578963 11 6 0 1.467942 12.209530 4.271986 12 6 0 -0.110355 10.433926 5.116190 13 6 0 -0.055255 9.193681 4.184244 14 6 0 -1.352893 8.342836 4.379034 15 6 0 -1.366119 7.118930 3.456150 16 6 0 -1.476020 7.894191 5.808473 17 6 0 -2.183961 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769186 19 6 0 2.980420 4.692452 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115375 6.360322 10.059258 22 6 0 0.815472 5.786680 10.908697 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268689 5.360167 9.011598 25 6 0 1.328058 5.933172 8.170880 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719925 0.665796 29 6 0 0.336117 10.505734 0.054417 30 6 0 -0.782373 10.869072 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000055 11.862264 6.079864 33 1 0 0.813302 12.606026 3.508344 34 1 0 0.898012 7.979855 5.329453 35 1 0 -2.211511 8.977292 4.142464 36 1 0 -2.733956 7.070000 8.957307 37 1 0 -1.029258 6.767015 10.479612 38 1 0 0.623757 5.734178 11.974945 39 1 0 3.197072 4.969525 8.608858 40 1 0 1.518910 5.987274 7.104948 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459686 10.823449 -0.974739 43 1 0 -1.569165 11.481951 0.371106 44 1 0 -0.941535 11.084416 4.839194 45 1 0 -0.251350 10.109625 6.148703 46 1 0 -0.485222 6.498880 3.638142 47 1 0 -2.260573 6.517133 3.635741 48 1 0 -1.365649 7.427273 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441361 3.879130 5.595346 2.844238 0.000000 6 N 5.931135 5.179593 6.185615 3.081488 1.348542 7 N 7.626768 5.319678 5.638889 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375120 9 N 9.342811 12.683437 13.136018 9.004240 10.161633 10 C 7.211559 5.837948 6.160104 4.060438 2.081023 11 C 6.590668 4.012582 5.246217 3.808531 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712552 3.806222 5.595043 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068423 5.337581 19 C 8.183174 11.567612 12.236957 7.970273 9.162801 20 C 3.979680 7.629902 9.467250 4.744796 6.048234 21 C 4.695256 8.721880 10.824797 6.068982 7.046727 22 C 6.069254 9.946371 11.620113 6.954982 7.955327 23 C 6.759235 10.210643 11.198861 6.757186 7.996316 24 C 6.292591 9.301343 9.893126 5.599213 7.131938 25 C 4.977814 7.982402 8.956526 4.461239 6.108834 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998875 6.913065 6.801979 4.784000 3.123128 33 H 6.772034 3.404997 5.057168 4.299344 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843438 37 H 4.419115 8.734567 11.356692 6.573197 7.301648 38 H 6.765922 10.809648 12.669683 7.977292 8.806438 39 H 7.118195 9.739950 9.729767 5.786038 7.456317 40 H 4.921993 7.361036 7.945051 3.610186 5.607024 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434863 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648746 5.471407 2.622319 5.176759 47 H 3.462223 4.386516 6.569993 3.940021 5.954566 48 H 4.608836 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176273 11.265643 7.627329 0.000000 10 C 1.320823 1.357194 5.736022 9.952687 0.000000 11 C 2.201441 1.321495 5.663038 11.335735 2.085602 12 C 2.431676 3.599826 3.369523 10.035450 3.470145 13 C 3.293654 4.409073 2.965409 10.001797 4.286424 14 C 4.606381 5.891161 2.475592 10.044286 5.723930 15 C 5.734101 6.925361 3.169178 10.357328 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029073 8.036064 2.305424 7.756023 7.344843 18 C 5.241618 7.365609 1.377539 6.858435 6.547522 19 C 8.243693 10.390694 6.482214 1.162477 9.104976 20 C 5.630092 7.867039 2.461139 5.389751 6.853897 21 C 6.547241 8.798876 3.730685 4.829850 7.727611 22 C 7.270396 9.521145 4.875020 3.508333 8.343528 23 C 7.190220 9.401463 5.085707 2.591207 8.170278 24 C 6.363347 8.532839 4.248315 3.508909 7.344909 25 C 5.530705 7.726814 2.867743 4.831016 6.645557 26 C 4.018170 4.363532 4.421577 11.335380 4.647600 27 C 4.390441 4.473142 5.177656 11.501122 4.770113 28 C 5.474492 5.047087 6.526915 12.814303 5.615474 29 C 6.166160 5.501402 7.202038 13.905317 6.288095 30 C 5.907754 5.408293 6.683562 13.778335 6.195125 31 C 4.902532 4.858819 5.358723 12.559635 5.424312 32 H 2.100207 2.150286 6.356848 9.657856 1.081900 33 H 3.230217 2.148920 6.155739 12.279060 3.145710 34 H 3.253575 5.037705 1.905909 8.155899 4.394454 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898996 8.925753 3.349423 7.712839 8.199068 37 H 6.919401 9.124834 4.072016 5.633691 8.124132 38 H 8.103734 10.335355 5.833614 3.490922 9.145636 39 H 6.619651 8.676659 4.888210 3.492334 7.480602 40 H 5.115262 7.205679 2.520768 5.645366 6.206714 41 H 4.181987 4.544841 4.920315 10.692513 4.576242 42 H 7.113422 6.226752 8.275375 14.906760 7.112721 43 H 6.704633 6.077824 7.445167 14.691807 6.963953 44 H 3.259580 3.955573 4.080083 10.965189 4.116275 45 H 2.520680 4.186070 2.760386 9.208958 3.749307 46 H 5.634807 6.959346 2.985564 9.629303 6.662750 47 H 6.634122 7.914808 3.468624 10.540031 7.738634 48 H 6.076921 6.932239 4.175810 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782682 4.811625 3.912249 4.669276 18 C 6.669369 4.379714 4.263887 3.667465 4.342960 19 C 10.374393 8.959088 8.918765 8.913597 9.256462 20 C 7.386080 5.359534 5.276005 4.929745 5.473943 21 C 8.379298 6.405326 6.522831 6.142211 6.763200 22 C 9.258760 7.483795 7.588418 7.339771 7.878749 23 C 9.256618 7.670929 7.620008 7.537295 7.927648 24 C 8.367729 6.824741 6.587860 6.593393 6.867902 25 C 7.390102 5.626451 5.332705 5.231833 5.558173 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585433 4.860586 5.904306 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167490 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948538 5.668871 37 H 8.625056 6.561777 6.816821 6.309121 7.040336 38 H 10.098436 8.346801 8.551271 8.271040 8.857032 39 H 8.614872 7.279937 6.928083 7.069146 7.210621 40 H 6.837013 5.136378 4.614061 4.607227 4.787250 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095518 5.347399 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423809 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719615 9.088173 31 C 4.527882 6.852949 6.606898 11.479989 7.760442 32 H 6.768061 7.946502 7.060661 8.903981 7.156909 33 H 5.721275 7.616406 7.214046 11.287651 8.079035 34 H 2.423391 4.170880 3.155665 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862951 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622205 13.915277 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866106 44 H 3.376790 5.133217 5.001448 9.872548 6.121821 45 H 2.554157 3.920921 3.532021 8.118907 4.475614 46 H 2.763857 4.791739 4.182525 8.565534 5.078161 47 H 2.689344 4.480404 4.393033 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029985 9.070179 9.021980 7.912650 6.702645 27 C 8.693307 9.599904 9.351900 8.128963 7.045066 28 C 10.076068 10.982811 10.710409 9.465644 8.406342 29 C 10.839056 11.845449 11.699287 10.509177 9.368524 30 C 10.323051 11.429465 11.446219 10.350779 9.121015 31 C 8.969697 10.100019 10.178275 9.135256 7.873623 32 H 7.940006 8.388797 8.111198 7.339616 6.831255 33 H 9.098667 10.063236 10.119463 9.214469 8.156666 34 H 5.101068 5.995398 5.840152 4.722258 3.528110 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928294 4.248915 5.272145 5.287053 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244149 9.036092 8.656840 7.381834 6.399262 42 H 11.916346 12.911688 12.736610 11.525922 10.407268 43 H 11.054631 12.213248 12.312958 11.263368 10.000966 44 H 7.088630 8.245723 8.555103 7.776987 6.541139 45 H 5.419243 6.517937 6.812287 6.091315 4.901682 46 H 6.433251 7.420243 7.299549 6.144488 4.914644 47 H 6.774071 7.930416 8.086447 7.124087 5.812638 48 H 7.825997 8.928266 8.927689 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181269 7.194996 33 H 3.148049 3.671407 4.080007 4.070448 3.593777 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335438 9.139999 10.509793 11.159165 10.518705 38 H 10.049591 10.624888 12.010006 12.843266 12.381175 39 H 8.134140 8.165346 9.447630 10.583626 10.567291 40 H 5.881407 6.107215 7.446028 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751707 8.539428 5.213478 5.205135 37 H 9.141927 8.403174 9.278344 5.631118 6.814874 38 H 11.035664 9.149033 10.906034 7.020032 8.938921 39 H 9.429274 7.385827 9.487558 5.010216 8.078592 40 H 7.113811 6.459287 7.565800 2.740124 5.624284 41 H 3.368892 5.262532 4.235291 3.170664 4.520359 42 H 3.389605 7.961204 4.837423 6.929718 6.060475 43 H 2.135752 7.984407 4.096578 6.552621 4.572643 44 H 2.806451 5.153990 2.676922 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405781 6.245018 2.639537 3.062179 47 H 4.424393 8.587177 6.821991 3.871030 2.512281 48 H 3.062550 7.870445 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801699 10.082843 7.316281 5.416273 42 H 11.087528 12.242295 13.914810 11.558851 9.475859 43 H 9.723420 11.167095 13.133730 11.532097 9.223465 44 H 6.023883 7.103659 9.055061 8.290376 6.096581 45 H 4.826065 5.525844 7.338627 6.660676 4.587156 46 H 5.803146 6.868303 8.444933 6.372302 4.036958 47 H 5.371109 6.958243 8.858595 7.544062 5.157581 48 H 6.700435 8.105745 9.917378 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599285354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000018 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3160 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2249 200. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000556 0.000000283 2 9 0.000000324 0.000001061 0.000000645 3 9 -0.000000313 0.000000481 -0.000000044 4 8 -0.000000065 -0.000000045 -0.000000086 5 7 0.000000461 -0.000000370 0.000000476 6 7 0.000000589 -0.000000386 0.000000267 7 7 0.000001180 -0.000000501 0.000000652 8 7 -0.000000080 0.000000006 -0.000000224 9 7 -0.000000465 -0.000002028 -0.000001130 10 6 0.000000865 -0.000000555 0.000000172 11 6 0.000000846 -0.000000050 0.000000641 12 6 0.000000450 0.000000215 0.000000354 13 6 -0.000000021 0.000000332 0.000000167 14 6 -0.000000148 0.000000612 0.000000124 15 6 -0.000000561 0.000000830 -0.000000072 16 6 -0.000000236 0.000000383 0.000000063 17 6 -0.000000155 0.000000154 0.000000021 18 6 -0.000000200 -0.000000069 -0.000000124 19 6 -0.000000346 -0.000001730 -0.000000911 20 6 -0.000000186 -0.000000554 -0.000000381 21 6 -0.000000131 -0.000000724 -0.000000321 22 6 -0.000000241 -0.000001100 -0.000000517 23 6 -0.000000285 -0.000001348 -0.000000733 24 6 -0.000000406 -0.000001119 -0.000000789 25 6 -0.000000417 -0.000000695 -0.000000612 26 6 0.000000004 0.000000553 0.000000238 27 6 -0.000000130 0.000000404 0.000000059 28 6 -0.000000195 0.000000666 0.000000082 29 6 -0.000000005 0.000000965 0.000000376 30 6 0.000000146 0.000001116 0.000000551 31 6 0.000000116 0.000000933 0.000000446 32 1 0.000000835 -0.000001037 0.000000229 33 1 0.000000775 0.000000270 0.000000630 34 1 -0.000000119 -0.000000140 -0.000000148 35 1 -0.000000004 0.000000880 0.000000324 36 1 -0.000000029 0.000000139 -0.000000002 37 1 0.000000059 -0.000000599 -0.000000190 38 1 -0.000000076 -0.000001267 -0.000000527 39 1 -0.000000564 -0.000001276 -0.000000929 40 1 -0.000000456 -0.000000583 -0.000000574 41 1 -0.000000248 0.000000136 -0.000000114 42 1 -0.000000049 0.000001138 0.000000413 43 1 0.000000250 0.000001399 0.000000721 44 1 0.000000577 0.000000447 0.000000611 45 1 0.000000465 0.000000008 0.000000332 46 1 -0.000000662 0.000000531 -0.000000282 47 1 -0.000000665 0.000000983 -0.000000115 48 1 -0.000000565 0.000000980 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 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 0.000000222 RMS 0.000000041 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= -1.50D-11 DEPred=-1.22D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.77168381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 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0.00000 0.00000 0.00000 0.00081 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 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.077508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111825 11.204074 5.090521 6 7 0 2.122452 10.931592 5.940786 7 7 0 2.691265 12.623063 4.552818 8 7 0 -0.489716 7.380873 6.490455 9 7 0 3.765527 4.212403 11.970405 10 6 0 3.042679 11.807291 5.578975 11 6 0 1.467969 12.209509 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379037 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183966 7.277347 8.050512 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980429 4.692469 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360287 10.059253 22 6 0 0.815457 5.786649 10.908692 23 6 0 2.015182 5.282163 10.387289 24 6 0 2.268710 5.360215 9.011603 25 6 0 1.328076 5.933215 8.170885 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336112 10.505729 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895020 10.438604 2.108455 32 1 0 4.000060 11.862241 6.079884 33 1 0 0.813341 12.606003 3.508324 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733963 7.069989 8.957304 37 1 0 -1.029292 6.766945 10.479605 38 1 0 0.623729 5.734118 11.974936 39 1 0 3.197109 4.969606 8.608866 40 1 0 1.518941 5.987345 7.104957 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481954 0.371106 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251354 10.109631 6.148702 46 1 0 -0.485234 6.498886 3.638139 47 1 0 -2.260585 6.517143 3.635745 48 1 0 -1.365664 7.427282 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441371 3.879135 5.595350 2.844233 0.000000 6 N 5.931136 5.179599 6.185636 3.081493 1.348542 7 N 7.626780 5.319690 5.638883 4.495578 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683434 13.136010 9.004235 10.161615 10 C 7.211563 5.837957 6.160118 4.060433 2.081023 11 C 6.590684 4.012593 5.246204 3.808515 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068424 5.337580 19 C 8.183175 11.567610 12.236950 7.970269 9.162784 20 C 3.979680 7.629903 9.467247 4.744794 6.048227 21 C 4.695256 8.721893 10.824804 6.068992 7.046747 22 C 6.069253 9.946381 11.620118 6.954990 7.955340 23 C 6.759236 10.210642 11.198855 6.757182 7.996302 24 C 6.292593 9.301331 9.893109 5.599196 7.131897 25 C 4.977815 7.982390 8.956510 4.461221 6.108794 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802002 4.783997 3.123128 33 H 6.772056 3.405009 5.057136 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843446 37 H 4.419114 8.734591 11.356709 6.573218 7.301693 38 H 6.765921 10.809664 12.669694 7.977306 8.806465 39 H 7.118197 9.739930 9.729740 5.786011 7.456256 40 H 4.921997 7.361014 7.945023 3.610150 5.606957 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146857 2.310684 6.149815 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719267 2.043480 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462212 4.386515 6.569990 3.940022 5.954565 48 H 4.608830 3.468039 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430679 0.000000 9 N 9.176247 11.265605 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952648 0.000000 11 C 2.201441 1.321496 5.663029 11.335708 2.085602 12 C 2.431676 3.599827 3.369523 10.035444 3.470145 13 C 3.293659 4.409068 2.965408 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357334 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243668 10.390660 6.482214 1.162477 9.104941 20 C 5.630078 7.867025 2.461139 5.389752 6.853879 21 C 6.547255 8.798893 3.730689 4.829850 7.727623 22 C 7.270403 9.521152 4.875023 3.508333 8.343532 23 C 7.190198 9.401434 5.085707 2.591207 8.170247 24 C 6.363297 8.532777 4.248313 3.508909 7.344845 25 C 5.530655 7.726756 2.867739 4.831016 6.645497 26 C 4.018182 4.363532 4.421576 11.335375 4.647609 27 C 4.390458 4.473136 5.177654 11.501116 4.770123 28 C 5.474511 5.047085 6.526913 12.814297 5.615489 29 C 6.166177 5.501407 7.202037 13.905311 6.288112 30 C 5.907768 5.408303 6.683562 13.778330 6.195140 31 C 4.902543 4.858827 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356832 9.657808 1.081900 33 H 3.230216 2.148920 6.155733 12.279037 3.145710 34 H 3.253572 5.037688 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898994 8.925762 3.349424 7.712843 8.199069 37 H 6.919440 9.124882 4.072023 5.633690 8.124174 38 H 8.103757 10.335382 5.833618 3.490922 9.145658 39 H 6.619578 8.676567 4.888206 3.492335 7.480509 40 H 5.115183 7.205589 2.520762 5.645365 6.206623 41 H 4.182004 4.544828 4.920312 10.692506 4.576248 42 H 7.113441 6.226758 8.275373 14.906754 7.112739 43 H 6.704646 6.077838 7.445167 14.691803 6.963969 44 H 3.259578 3.955578 4.080088 10.965186 4.116276 45 H 2.520675 4.186071 2.760386 9.208955 3.749305 46 H 5.634811 6.959334 2.985569 9.629311 6.662746 47 H 6.634123 7.914803 3.468627 10.540039 7.738632 48 H 6.076928 6.932234 4.175813 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669369 4.379719 4.263889 3.667465 4.342960 19 C 10.374369 8.959084 8.918762 8.913598 9.256468 20 C 7.386073 5.359536 5.276005 4.929745 5.473946 21 C 8.379319 6.405348 6.522843 6.142215 6.763198 22 C 9.258773 7.483812 7.588427 7.339775 7.878748 23 C 9.256598 7.670927 7.620006 7.537296 7.927654 24 C 8.367680 6.824719 6.587845 6.593390 6.867912 25 C 7.390055 5.626428 5.332689 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396939 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625106 6.561819 6.816844 6.309129 7.040331 38 H 10.098465 8.346828 8.551286 8.271045 8.857029 39 H 8.614797 7.279900 6.928059 7.069141 7.210634 40 H 6.836937 5.136334 4.614031 4.607220 4.787267 41 H 4.018381 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760443 32 H 6.768054 7.946497 7.060647 8.903937 7.156886 33 H 5.721278 7.616423 7.214050 11.287630 8.079031 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376799 5.133234 5.001459 9.872546 6.121828 45 H 2.554159 3.920932 3.532027 8.118906 4.475618 46 H 2.763857 4.791735 4.182527 8.565542 5.078165 47 H 2.689343 4.480397 4.393032 9.430202 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021977 7.912635 6.702630 27 C 8.693316 9.599911 9.351896 8.128947 7.045049 28 C 10.076076 10.982817 10.710405 9.465628 8.406326 29 C 10.839066 11.845456 11.699283 10.509162 9.368510 30 C 10.323062 11.429474 11.446217 10.350765 9.121002 31 C 8.969709 10.100028 10.178273 9.135243 7.873610 32 H 7.940014 8.388795 8.111159 7.339543 6.831188 33 H 9.098692 10.063252 10.119448 9.214425 8.156625 34 H 5.101078 5.995405 5.840149 4.722243 3.528093 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656834 7.381816 6.399244 42 H 11.916355 12.911695 12.736606 11.525907 10.407254 43 H 11.054643 12.213257 12.312956 11.263355 10.000954 44 H 7.088657 8.245744 8.555104 7.776969 6.541121 45 H 5.419269 6.517957 6.812287 6.091295 4.901660 46 H 6.433249 7.420244 7.299556 6.144501 4.914658 47 H 6.774062 7.930411 8.086453 7.124104 5.812655 48 H 7.825997 8.928266 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181290 7.195015 33 H 3.148032 3.671379 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210553 37 H 8.335460 9.140018 10.509813 11.159186 10.518727 38 H 10.049606 10.624900 12.010019 12.843280 12.381190 39 H 8.134116 8.165319 9.447603 10.583601 10.567268 40 H 5.881379 6.107185 7.445999 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539449 5.213480 5.205135 37 H 9.141950 8.403211 9.278397 5.631137 6.814882 38 H 11.035680 9.149051 10.906066 7.020044 8.938926 39 H 9.429252 7.385722 9.487489 5.010192 8.078585 40 H 7.113786 6.459190 7.565731 2.740087 5.624277 41 H 3.368893 5.262544 4.235259 3.170663 4.520359 42 H 3.389605 7.961228 4.837404 6.929718 6.060476 43 H 2.135752 7.984425 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024793 46 H 4.246085 7.405779 6.245000 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801717 10.082854 7.316253 5.416240 42 H 11.087530 12.242315 13.914823 11.558826 9.475833 43 H 9.723425 11.167118 13.133746 11.532075 9.223443 44 H 6.023902 7.103705 9.055093 8.290344 6.096544 45 H 4.826077 5.525890 7.338657 6.660642 4.587114 46 H 5.803141 6.868297 8.444930 6.372321 4.036982 47 H 5.371100 6.958226 8.858584 7.544086 5.157610 48 H 6.700430 8.105742 9.917377 8.081593 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602226484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000017 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000102 0.000000636 0.000000160 2 9 0.000000296 0.000001066 0.000000643 3 9 -0.000000333 0.000000500 -0.000000043 4 8 -0.000000156 0.000000027 -0.000000103 5 7 0.000000718 0.000000112 0.000000300 6 7 0.000000781 -0.000000723 0.000000347 7 7 0.000000650 -0.000000424 0.000000459 8 7 -0.000000265 0.000000023 -0.000000040 9 7 -0.000000485 -0.000002015 -0.000001149 10 6 0.000000817 -0.000000745 0.000000415 11 6 0.000000844 0.000000006 0.000000457 12 6 0.000000386 0.000000107 0.000000417 13 6 0.000000107 0.000000299 0.000000151 14 6 -0.000000150 0.000000629 0.000000147 15 6 -0.000000529 0.000000748 -0.000000112 16 6 -0.000000031 0.000000403 0.000000028 17 6 0.000000029 0.000000162 -0.000000002 18 6 -0.000000100 -0.000000195 -0.000000123 19 6 -0.000000156 -0.000001876 -0.000000730 20 6 -0.000000229 -0.000000517 -0.000000321 21 6 -0.000000089 -0.000000696 -0.000000470 22 6 -0.000000256 -0.000001040 -0.000000504 23 6 -0.000000474 -0.000001230 -0.000000843 24 6 -0.000000456 -0.000001122 -0.000000951 25 6 -0.000000425 -0.000000750 -0.000000531 26 6 0.000000027 0.000000580 0.000000221 27 6 -0.000000149 0.000000440 0.000000045 28 6 -0.000000135 0.000000601 0.000000170 29 6 -0.000000046 0.000000997 0.000000351 30 6 0.000000135 0.000001135 0.000000502 31 6 0.000000194 0.000000901 0.000000491 32 1 0.000000920 -0.000001028 0.000000276 33 1 0.000000868 0.000000194 0.000000769 34 1 -0.000000185 -0.000000092 -0.000000154 35 1 -0.000000021 0.000000867 0.000000330 36 1 -0.000000011 0.000000122 0.000000055 37 1 0.000000062 -0.000000546 -0.000000181 38 1 -0.000000034 -0.000001249 -0.000000503 39 1 -0.000000568 -0.000001329 -0.000000903 40 1 -0.000000488 -0.000000622 -0.000000564 41 1 -0.000000260 0.000000160 -0.000000141 42 1 -0.000000044 0.000001140 0.000000402 43 1 0.000000241 0.000001400 0.000000723 44 1 0.000000583 0.000000420 0.000000562 45 1 0.000000461 0.000000030 0.000000378 46 1 -0.000000693 0.000000538 -0.000000295 47 1 -0.000000682 0.000000977 -0.000000115 48 1 -0.000000568 0.000000978 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 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 0.000000308 RMS 0.000000056 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= 1.96D-11 DEPred=-1.08D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.05252695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.535642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976610 6.695387 2 9 0 -1.994764 10.815123 2.800208 3 9 0 2.387008 9.360165 -0.036050 4 8 0 1.081042 8.426395 4.479611 5 7 0 1.111812 11.204082 5.090519 6 7 0 2.122455 10.931598 5.940765 7 7 0 2.691222 12.623106 4.552822 8 7 0 -0.489712 7.380862 6.490451 9 7 0 3.765512 4.212373 11.970405 10 6 0 3.042663 11.807319 5.578959 11 6 0 1.467929 12.209539 4.271991 12 6 0 -0.110357 10.433924 5.116191 13 6 0 -0.055253 9.193680 4.184244 14 6 0 -1.352891 8.342833 4.379032 15 6 0 -1.366113 7.118926 3.456149 16 6 0 -1.476018 7.894188 5.808471 17 6 0 -2.183959 7.277359 8.050514 18 6 0 -0.864687 7.031797 7.769186 19 6 0 2.980417 4.692444 11.260117 20 6 0 0.122881 6.437195 8.679384 21 6 0 -0.115365 6.360343 10.059261 22 6 0 0.815481 5.786699 10.908700 23 6 0 2.015174 5.282147 10.387290 24 6 0 2.268677 5.360140 9.011595 25 6 0 1.328047 5.933148 8.170877 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185385 9.289443 1.978301 28 6 0 1.299929 9.719930 0.665798 29 6 0 0.336121 10.505737 0.054418 30 6 0 -0.782371 10.869071 0.796880 31 6 0 -0.895016 10.438600 2.108456 32 1 0 4.000051 11.862274 6.079856 33 1 0 0.813284 12.606037 3.508354 34 1 0 0.898014 7.979853 5.329453 35 1 0 -2.211509 8.977287 4.142461 36 1 0 -2.733953 7.070006 8.957309 37 1 0 -1.029238 6.767055 10.479616 38 1 0 0.623774 5.734214 11.974950 39 1 0 3.197052 4.969480 8.608852 40 1 0 1.518891 5.987234 7.104943 41 1 0 1.958314 8.675436 2.423418 42 1 0 0.459691 10.823453 -0.974737 43 1 0 -1.569163 11.481950 0.371107 44 1 0 -0.941539 11.084411 4.839196 45 1 0 -0.251350 10.109621 6.148704 46 1 0 -0.485216 6.498877 3.638143 47 1 0 -2.260567 6.517128 3.635738 48 1 0 -1.365642 7.427268 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916292 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441356 3.879127 5.595344 2.844241 0.000000 6 N 5.931133 5.179591 6.185605 3.081487 1.348542 7 N 7.626762 5.319673 5.638890 4.495601 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375123 9 N 9.342811 12.683438 13.136020 9.004242 10.161642 10 C 7.211556 5.837944 6.160096 4.060441 2.081023 11 C 6.590660 4.012578 5.246223 3.808539 1.344526 12 C 4.083905 3.009997 5.825407 2.419677 1.444818 13 C 4.031217 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712555 3.806223 5.595045 2.957282 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333821 9.519682 4.973114 5.919699 18 C 2.540641 6.346761 8.770207 4.068423 5.337581 19 C 8.183174 11.567614 12.236959 7.970275 9.162808 20 C 3.979680 7.629901 9.467250 4.744796 6.048235 21 C 4.695257 8.721872 10.824791 6.068975 7.046713 22 C 6.069254 9.946365 11.620108 6.954977 7.955318 23 C 6.759235 10.210643 11.198862 6.757186 7.996322 24 C 6.292590 9.301349 9.893133 5.599221 7.131958 25 C 4.977812 7.982408 8.956534 4.461248 6.108855 26 C 5.260862 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670787 29 C 7.835364 3.614983 2.350884 4.945796 5.143121 30 C 6.922451 2.342249 3.607704 4.795986 4.704838 31 C 5.602144 1.352677 4.066154 3.684582 3.675054 32 H 7.998874 6.913061 6.801967 4.784001 3.123128 33 H 6.772023 3.404993 5.057182 4.299354 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240132 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447727 7.244460 10.599509 6.036867 6.843432 37 H 4.419116 8.734553 11.356681 6.573185 7.301622 38 H 6.765923 10.809638 12.669675 7.977283 8.806420 39 H 7.118194 9.739961 9.729780 5.786051 7.456350 40 H 4.921991 7.361048 7.945066 3.610206 5.607060 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112076 43 H 7.364159 2.554667 4.507664 5.765397 5.434859 44 H 4.146826 2.310686 6.149819 3.359343 2.072133 45 H 3.494235 3.840528 6.765634 2.719263 2.043481 46 H 4.204426 4.648747 5.471411 2.622318 5.176761 47 H 3.462230 4.386516 6.569996 3.940021 5.954567 48 H 4.608839 3.468045 4.877593 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442218 6.430698 0.000000 9 N 9.176284 11.265659 7.627330 0.000000 10 C 1.320823 1.357194 5.736028 9.952704 0.000000 11 C 2.201442 1.321495 5.663042 11.335746 2.085602 12 C 2.431677 3.599826 3.369523 10.035453 3.470145 13 C 3.293652 4.409075 2.965409 10.001798 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734099 6.925364 3.169176 10.357325 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981953 17 C 6.029072 8.036060 2.305424 7.756022 7.344843 18 C 5.241621 7.365611 1.377539 6.858435 6.547526 19 C 8.243704 10.390709 6.482214 1.162477 9.104992 20 C 5.630097 7.867045 2.461139 5.389751 6.853904 21 C 6.547230 8.798864 3.730683 4.829850 7.727600 22 C 7.270388 9.521137 4.875019 3.508333 8.343521 23 C 7.190229 9.401475 5.085707 2.591207 8.170291 24 C 6.363373 8.532870 4.248317 3.508909 7.344941 25 C 5.530731 7.726843 2.867744 4.831016 6.645588 26 C 4.018164 4.363533 4.421578 11.335382 4.647597 27 C 4.390432 4.473144 5.177657 11.501123 4.770108 28 C 5.474483 5.047087 6.526916 12.814305 5.615467 29 C 6.166151 5.501399 7.202038 13.905319 6.288087 30 C 5.907748 5.408289 6.683563 13.778336 6.195118 31 C 4.902527 4.858816 5.358723 12.559636 5.424307 32 H 2.100207 2.150286 6.356856 9.657876 1.081900 33 H 3.230217 2.148920 6.155742 12.279070 3.145710 34 H 3.253576 5.037713 1.905910 8.155900 4.394459 35 H 5.082960 6.123493 3.320575 10.941020 6.138318 36 H 6.898995 8.925747 3.349423 7.712838 8.199066 37 H 6.919376 9.124804 4.072013 5.633692 8.124106 38 H 8.103718 10.335336 5.833613 3.490922 9.145619 39 H 6.619690 8.676707 4.888212 3.492334 7.480650 40 H 5.115305 7.205726 2.520772 5.645366 6.206763 41 H 4.181978 4.544846 4.920316 10.692514 4.576238 42 H 7.113413 6.226748 8.275375 14.906762 7.112712 43 H 6.704627 6.077818 7.445167 14.691809 6.963946 44 H 3.259581 3.955572 4.080082 10.965190 4.116275 45 H 2.520682 4.186070 2.760386 9.208959 3.749309 46 H 5.634806 6.959352 2.985562 9.629299 6.662752 47 H 6.634122 7.914810 3.468623 10.540028 7.738636 48 H 6.076918 6.932241 4.175809 11.318461 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965559 2.519000 1.503242 2.479219 17 C 7.206936 4.782676 4.811623 3.912249 4.669279 18 C 6.669369 4.379711 4.263886 3.667465 4.342960 19 C 10.374403 8.959090 8.918766 8.913597 9.256460 20 C 7.386083 5.359532 5.276004 4.929745 5.473942 21 C 8.379285 6.405312 6.522824 6.142209 6.763202 22 C 9.258751 7.483785 7.588412 7.339769 7.878750 23 C 9.256626 7.670930 7.620009 7.537295 7.927646 24 C 8.367754 6.824753 6.587867 6.593394 6.867896 25 C 7.390126 5.626464 5.332713 5.231835 5.558167 26 C 3.299730 2.514494 1.523586 2.534747 2.994850 27 C 3.723950 3.582615 2.532694 3.619727 3.661328 28 C 4.385316 4.722783 3.806957 4.766755 4.653930 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660685 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585439 4.860587 5.904311 34 H 4.396962 2.661720 1.921873 2.470147 3.062145 35 H 4.899234 2.735833 2.167490 1.093492 2.153886 36 H 8.125443 5.740504 5.870909 4.948539 5.668874 37 H 8.625027 6.561753 6.816807 6.309117 7.040340 38 H 10.098417 8.346784 8.551262 8.271038 8.857034 39 H 8.614911 7.279957 6.928095 7.069148 7.210613 40 H 6.837053 5.136403 4.614077 4.607230 4.787241 41 H 4.018406 3.823964 2.724617 3.859939 3.813275 42 H 5.519595 6.129934 5.434742 6.172664 6.057213 43 H 4.997020 5.073687 4.697672 5.095517 5.347401 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068624 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025733 2.501355 3.715886 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798545 24 C 5.541131 4.942202 3.762444 2.451172 2.423809 25 C 4.158055 3.762389 2.485250 3.716595 1.401809 26 C 3.860725 6.240625 5.749223 10.281075 6.755797 27 C 4.868265 7.229989 6.544777 10.512214 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983918 8.545632 12.897843 9.538791 30 C 5.869168 8.214625 7.958926 12.719616 9.088173 31 C 4.527881 6.852947 6.606897 11.479991 7.760442 32 H 6.768064 7.946504 7.060667 8.904000 7.156918 33 H 5.721273 7.616397 7.214044 11.287659 8.079036 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825934 2.737576 2.728296 4.581542 2.162642 38 H 6.862950 5.066148 4.646256 2.673955 3.406733 39 H 6.183335 5.881608 4.632052 2.674488 3.407300 40 H 3.779788 4.033563 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264831 9.746598 6.893160 42 H 7.638028 10.050813 9.622204 13.915279 10.609183 43 H 6.515032 8.776666 8.662085 13.614941 9.866106 44 H 3.376786 5.133208 5.001443 9.872548 6.121818 45 H 2.554156 3.920914 3.532017 8.118908 4.475612 46 H 2.763857 4.791741 4.182525 8.565530 5.078160 47 H 2.689345 4.480409 4.393034 9.430193 5.579030 48 H 3.434342 5.703705 5.399233 10.233810 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029978 9.070173 9.021980 7.912657 6.702652 27 C 8.693301 9.599899 9.351901 8.128970 7.045073 28 C 10.076062 10.982806 10.710410 9.465651 8.406349 29 C 10.839050 11.845443 11.699288 10.509184 9.368531 30 C 10.323044 11.429460 11.446220 10.350785 9.121022 31 C 8.969690 10.100014 10.178276 9.135263 7.873630 32 H 7.939997 8.388792 8.111214 7.339652 6.831289 33 H 9.098652 10.063225 10.119470 9.214491 8.156688 34 H 5.101062 5.995393 5.840153 4.722265 3.528119 35 H 6.800790 8.069976 8.397428 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287050 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036088 8.656841 7.381841 6.399270 42 H 11.916340 12.911683 12.736611 11.525929 10.407275 43 H 11.054624 12.213242 12.312959 11.263374 10.000972 44 H 7.088615 8.245711 8.555102 7.776997 6.541149 45 H 5.419228 6.517925 6.812286 6.091325 4.901694 46 H 6.433253 7.420244 7.299546 6.144480 4.914637 47 H 6.774076 7.930420 8.086444 7.124079 5.812630 48 H 7.825998 8.928266 8.927686 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617051 5.600407 6.418124 7.181258 7.194987 33 H 3.148056 3.671420 4.080020 4.070457 3.593780 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210547 37 H 8.335425 9.139987 10.509782 11.159153 10.518692 38 H 10.049582 10.624879 12.009997 12.843257 12.381166 39 H 8.134152 8.165359 9.447642 10.583638 10.567303 40 H 5.881422 6.107230 7.446042 8.457287 8.301795 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321370 3.651470 4.732521 5.438069 5.221080 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662847 3.187461 3.923794 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462239 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025826 4.972440 0.000000 35 H 2.829446 7.117593 4.766476 3.474616 0.000000 36 H 7.850854 8.751707 8.539417 5.213477 5.205135 37 H 9.141914 8.403148 9.278314 5.631107 6.814869 38 H 11.035655 9.149017 10.906014 7.020025 8.938918 39 H 9.429286 7.385881 9.487594 5.010228 8.078595 40 H 7.113824 6.459339 7.565837 2.740144 5.624287 41 H 3.368892 5.262525 4.235305 3.170664 4.520359 42 H 3.389605 7.961192 4.837431 6.929718 6.060474 43 H 2.135752 7.984398 4.096578 6.552621 4.572642 44 H 2.806453 5.153991 2.676918 3.641783 2.556997 45 H 4.104405 4.599015 3.786422 2.555019 3.024801 46 H 4.246091 7.405782 6.245026 2.639535 3.062179 47 H 4.424394 8.587178 6.821994 3.871029 2.512281 48 H 3.062551 7.870443 5.725257 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707954 2.456672 0.000000 39 H 6.301623 4.959089 4.305484 0.000000 40 H 4.763438 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801688 10.082835 7.316295 5.416290 42 H 11.087527 12.242283 13.914801 11.558864 9.475872 43 H 9.723418 11.167082 13.133721 11.532108 9.223477 44 H 6.023873 7.103633 9.055043 8.290393 6.096601 45 H 4.826058 5.525817 7.338608 6.660694 4.587181 46 H 5.803149 6.868307 8.444935 6.372292 4.036945 47 H 5.371115 6.958254 8.858602 7.544049 5.157564 48 H 6.700438 8.105747 9.917380 8.081574 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393236 6.056358 4.762130 4.403985 47 H 4.891520 6.870278 5.982083 4.903898 4.822650 48 H 3.550612 5.129086 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598147320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000028 0.000011 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000097 0.000000552 0.000000301 2 9 0.000000351 0.000001053 0.000000636 3 9 -0.000000301 0.000000472 -0.000000048 4 8 -0.000000070 -0.000000046 -0.000000059 5 7 0.000000572 -0.000000417 0.000000559 6 7 0.000000439 -0.000000304 0.000000173 7 7 0.000001288 -0.000000417 0.000000584 8 7 -0.000000042 -0.000000026 -0.000000184 9 7 -0.000000429 -0.000002054 -0.000001096 10 6 0.000000841 -0.000000638 0.000000228 11 6 0.000000705 -0.000000159 0.000000682 12 6 0.000000534 0.000000280 0.000000344 13 6 -0.000000032 0.000000360 0.000000175 14 6 -0.000000143 0.000000578 0.000000092 15 6 -0.000000572 0.000000849 -0.000000069 16 6 -0.000000311 0.000000390 0.000000111 17 6 -0.000000143 0.000000143 0.000000023 18 6 -0.000000196 -0.000000020 -0.000000216 19 6 -0.000000541 -0.000001597 -0.000001090 20 6 -0.000000185 -0.000000549 -0.000000425 21 6 -0.000000091 -0.000000752 -0.000000248 22 6 -0.000000130 -0.000001156 -0.000000551 23 6 -0.000000238 -0.000001373 -0.000000724 24 6 -0.000000415 -0.000001130 -0.000000621 25 6 -0.000000389 -0.000000708 -0.000000594 26 6 0.000000002 0.000000542 0.000000234 27 6 -0.000000132 0.000000393 0.000000076 28 6 -0.000000202 0.000000680 0.000000052 29 6 0.000000001 0.000000960 0.000000377 30 6 0.000000131 0.000001114 0.000000590 31 6 0.000000088 0.000000944 0.000000425 32 1 0.000000873 -0.000001028 0.000000241 33 1 0.000000785 0.000000293 0.000000614 34 1 -0.000000108 -0.000000148 -0.000000155 35 1 -0.000000003 0.000000887 0.000000324 36 1 -0.000000057 0.000000139 -0.000000004 37 1 0.000000036 -0.000000611 -0.000000186 38 1 -0.000000089 -0.000001271 -0.000000558 39 1 -0.000000586 -0.000001250 -0.000000933 40 1 -0.000000443 -0.000000574 -0.000000577 41 1 -0.000000253 0.000000132 -0.000000110 42 1 -0.000000050 0.000001140 0.000000409 43 1 0.000000256 0.000001398 0.000000717 44 1 0.000000572 0.000000439 0.000000635 45 1 0.000000464 0.000000005 0.000000295 46 1 -0.000000656 0.000000531 -0.000000279 47 1 -0.000000662 0.000000980 -0.000000117 48 1 -0.000000564 0.000000976 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 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 0.000000266 RMS 0.000000060 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= -1.68D-11 DEPred=-2.54D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.03874778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Quartic linear search produced a step of -0.29723. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 -0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 -0.00000 -0.00000 3.23720 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 -0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 -0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.64904 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 -0.00000 0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 0.00000 -0.00000 0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 -0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 -0.00000 -0.00000 -0.00000 1.96621 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 -0.00000 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0.00000 -3.12469 D28 0.01364 0.00000 -0.00000 0.00000 0.00000 0.01364 D29 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92749 -0.00000 -0.00000 0.00000 -0.00000 0.92749 D31 3.04365 -0.00000 -0.00000 0.00000 -0.00000 3.04365 D32 -1.12595 -0.00000 -0.00000 0.00000 -0.00000 -1.12595 D33 3.05583 -0.00000 -0.00000 0.00000 -0.00000 3.05583 D34 -1.11119 -0.00000 -0.00000 0.00000 -0.00000 -1.11120 D35 1.00239 -0.00000 -0.00000 0.00000 -0.00000 1.00239 D36 -1.13902 -0.00000 -0.00000 0.00000 -0.00000 -1.13902 D37 0.97714 0.00000 -0.00000 0.00000 -0.00000 0.97714 D38 3.09072 -0.00000 -0.00000 0.00000 -0.00000 3.09072 D39 -1.05426 0.00000 -0.00000 0.00000 -0.00000 -1.05426 D40 1.07404 -0.00000 -0.00000 -0.00000 -0.00000 1.07404 D41 3.13842 0.00000 -0.00000 0.00000 -0.00000 3.13842 D42 3.11856 -0.00000 -0.00000 -0.00000 -0.00000 3.11856 D43 -1.03632 -0.00000 -0.00000 -0.00000 -0.00000 -1.03632 D44 1.02806 0.00000 -0.00000 -0.00000 -0.00000 1.02806 D45 1.01238 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 -0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 -0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 -0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 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 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.310733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976599 6.695384 2 9 0 -1.994762 10.815130 2.800210 3 9 0 2.387002 9.360157 -0.036052 4 8 0 1.081039 8.426394 4.479611 5 7 0 1.111817 11.204079 5.090520 6 7 0 2.122458 10.931594 5.940768 7 7 0 2.691236 12.623093 4.552820 8 7 0 -0.489714 7.380867 6.490452 9 7 0 3.765519 4.212390 11.970407 10 6 0 3.042672 11.807308 5.578960 11 6 0 1.467941 12.209531 4.271988 12 6 0 -0.110354 10.433926 5.116191 13 6 0 -0.055255 9.193681 4.184245 14 6 0 -1.352894 8.342837 4.379034 15 6 0 -1.366120 7.118931 3.456149 16 6 0 -1.476021 7.894189 5.808472 17 6 0 -2.183964 7.277346 8.050511 18 6 0 -0.864690 7.031794 7.769185 19 6 0 2.980422 4.692458 11.260118 20 6 0 0.122879 6.437196 8.679384 21 6 0 -0.115373 6.360328 10.059258 22 6 0 0.815474 5.786688 10.908698 23 6 0 2.015177 5.282155 10.387290 24 6 0 2.268687 5.360164 9.011598 25 6 0 1.328055 5.933167 8.170879 26 6 0 0.068981 9.646648 2.734866 27 6 0 1.185381 9.289439 1.978301 28 6 0 1.299925 9.719925 0.665797 29 6 0 0.336119 10.505735 0.054418 30 6 0 -0.782371 10.869074 0.796881 31 6 0 -0.895016 10.438603 2.108457 32 1 0 4.000058 11.862260 6.079858 33 1 0 0.813299 12.606030 3.508349 34 1 0 0.898011 7.979853 5.329453 35 1 0 -2.211512 8.977293 4.142464 36 1 0 -2.733961 7.069986 8.957302 37 1 0 -1.029255 6.767024 10.479612 38 1 0 0.623761 5.734190 11.974946 39 1 0 3.197069 4.969520 8.608857 40 1 0 1.518905 5.987265 7.104946 41 1 0 1.958308 8.675430 2.423417 42 1 0 0.459688 10.823451 -0.974737 43 1 0 -1.569162 11.481954 0.371108 44 1 0 -0.941535 11.084416 4.839196 45 1 0 -0.251349 10.109624 6.148705 46 1 0 -0.485223 6.498881 3.638141 47 1 0 -2.260574 6.517135 3.635738 48 1 0 -1.365648 7.427275 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441368 3.879128 5.595345 2.844239 0.000000 6 N 5.931143 5.179591 6.185611 3.081487 1.348542 7 N 7.626775 5.319676 5.638888 4.495596 2.190270 8 N 2.553703 5.260914 7.401915 2.757513 4.375119 9 N 9.342812 12.683434 13.136014 9.004237 10.161629 10 C 7.211567 5.837945 6.160099 4.060438 2.081023 11 C 6.590674 4.012580 5.246220 3.808534 1.344526 12 C 4.083918 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874925 2.437443 3.842880 15 C 3.712549 3.806222 5.595041 2.957282 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262363 17 C 1.713050 6.333827 9.519681 4.973116 5.919709 18 C 2.540641 6.346763 8.770205 4.068423 5.337583 19 C 8.183174 11.567610 12.236954 7.970271 9.162797 20 C 3.979680 7.629901 9.467248 4.744794 6.048233 21 C 4.695257 8.721877 10.824793 6.068978 7.046722 22 C 6.069254 9.946367 11.620109 6.954979 7.955322 23 C 6.759235 10.210641 11.198858 6.757183 7.996313 24 C 6.292590 9.301343 9.893124 5.599212 7.131938 25 C 4.977813 7.982402 8.956525 4.461239 6.108836 26 C 5.260865 2.372478 3.623988 2.357418 3.010350 27 C 6.418398 3.621682 2.346596 2.648072 3.654746 28 C 7.588170 4.075556 1.343042 4.033151 4.670789 29 C 7.835366 3.614983 2.350884 4.945795 5.143123 30 C 6.922455 2.342249 3.607704 4.795986 4.704840 31 C 5.602149 1.352677 4.066154 3.684582 3.675055 32 H 7.998883 6.913063 6.801973 4.783999 3.123128 33 H 6.772039 3.404995 5.057175 4.299348 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240129 35 H 2.843548 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843445 37 H 4.419115 8.734562 11.356687 6.573193 7.301641 38 H 6.765923 10.809643 12.669678 7.977288 8.806430 39 H 7.118194 9.739951 9.729767 5.786038 7.456319 40 H 4.921992 7.361039 7.945052 3.610189 5.607030 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112078 43 H 7.364164 2.554668 4.507664 5.765397 5.434861 44 H 4.146842 2.310685 6.149819 3.359343 2.072134 45 H 3.494249 3.840527 6.765635 2.719264 2.043480 46 H 4.204419 4.648746 5.471405 2.622318 5.176759 47 H 3.462219 4.386516 6.569991 3.940021 5.954566 48 H 4.608834 3.468043 4.877588 3.358107 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176268 11.265638 7.627329 0.000000 10 C 1.320823 1.357194 5.736022 9.952682 0.000000 11 C 2.201441 1.321496 5.663038 11.335730 2.085602 12 C 2.431677 3.599826 3.369522 10.035446 3.470145 13 C 3.293653 4.409073 2.965407 10.001794 4.286423 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734100 6.925360 3.169179 10.357330 6.776772 16 C 4.710879 6.426914 1.304377 8.888129 5.981953 17 C 6.029081 8.036071 2.305424 7.756023 7.344851 18 C 5.241622 7.365612 1.377539 6.858436 6.547526 19 C 8.243689 10.390691 6.482214 1.162477 9.104973 20 C 5.630093 7.867040 2.461139 5.389751 6.853898 21 C 6.547238 8.798872 3.730684 4.829850 7.727607 22 C 7.270391 9.521140 4.875020 3.508333 8.343523 23 C 7.190217 9.401461 5.085707 2.591207 8.170275 24 C 6.363348 8.532841 4.248316 3.508909 7.344911 25 C 5.530708 7.726818 2.867743 4.831016 6.645561 26 C 4.018167 4.363532 4.421576 11.335377 4.647598 27 C 4.390437 4.473142 5.177654 11.501118 4.770110 28 C 5.474488 5.047086 6.526914 12.814300 5.615470 29 C 6.166156 5.501400 7.202037 13.905314 6.288091 30 C 5.907751 5.408291 6.683561 13.778332 6.195121 31 C 4.902529 4.858818 5.358722 12.559632 5.424309 32 H 2.100207 2.150286 6.356849 9.657851 1.081900 33 H 3.230216 2.148920 6.155739 12.279056 3.145710 34 H 3.253574 5.037707 1.905908 8.155896 4.394455 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.899006 8.925762 3.349423 7.712839 8.199079 37 H 6.919395 9.124827 4.072014 5.633691 8.124127 38 H 8.103728 10.335347 5.833613 3.490922 9.145629 39 H 6.619653 8.676663 4.888211 3.492334 7.480606 40 H 5.115269 7.205687 2.520770 5.645366 6.206722 41 H 4.181983 4.544842 4.920313 10.692509 4.576239 42 H 7.113418 6.226749 8.275373 14.906757 7.112716 43 H 6.704630 6.077821 7.445166 14.691804 6.963949 44 H 3.259581 3.955574 4.080081 10.965184 4.116275 45 H 2.520681 4.186070 2.760385 9.208953 3.749308 46 H 5.634805 6.959346 2.985565 9.629304 6.662749 47 H 6.634122 7.914808 3.468626 10.540035 7.738634 48 H 6.076919 6.932237 4.175811 11.318465 6.976688 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787473 2.541645 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532917 0.000000 16 C 5.445170 2.965562 2.519001 1.503242 2.479219 17 C 7.206948 4.782686 4.811627 3.912249 4.669274 18 C 6.669371 4.379714 4.263887 3.667465 4.342960 19 C 10.374389 8.959084 8.918762 8.913597 9.256464 20 C 7.386080 5.359533 5.276004 4.929745 5.473944 21 C 8.379293 6.405321 6.522828 6.142210 6.763201 22 C 9.258755 7.483790 7.588414 7.339770 7.878750 23 C 9.256615 7.670926 7.620006 7.537295 7.927650 24 C 8.367731 6.824740 6.587859 6.593393 6.867903 25 C 7.390105 5.626452 5.332705 5.231834 5.558173 26 C 3.299729 2.514494 1.523586 2.534746 2.994848 27 C 3.723947 3.582616 2.532694 3.619726 3.661324 28 C 4.385314 4.722784 3.806957 4.766754 4.653926 29 C 4.687413 5.081933 4.350877 5.121835 5.093115 30 C 4.351679 4.392881 3.848360 4.420316 4.634224 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211547 6.628215 7.627508 33 H 1.081163 2.855929 3.585436 4.860587 5.904307 34 H 4.396957 2.661720 1.921873 2.470147 3.062147 35 H 4.899236 2.735834 2.167490 1.093492 2.153886 36 H 8.125458 5.740517 5.870913 4.948539 5.668869 37 H 8.625048 6.561770 6.816816 6.309119 7.040337 38 H 10.098428 8.346793 8.551267 8.271039 8.857033 39 H 8.614875 7.279938 6.928083 7.069147 7.210621 40 H 6.837021 5.136383 4.614063 4.607228 4.787250 41 H 4.018402 3.823965 2.724617 3.859937 3.813272 42 H 5.519595 6.129934 5.434742 6.172663 6.057210 43 H 4.997022 5.073687 4.697672 5.095517 5.347398 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175741 46 H 6.068619 4.220158 2.782993 2.168397 1.092503 47 H 6.834472 4.707062 3.511152 2.170152 1.092914 48 H 5.862966 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451172 2.423809 25 C 4.158055 3.762391 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749223 10.281071 6.755796 27 C 4.868264 7.229989 6.544776 10.512209 7.359940 28 C 6.122605 8.522773 7.897450 11.846482 8.739526 29 C 6.573671 8.983919 8.545632 12.897838 9.538790 30 C 5.869168 8.214628 7.958927 12.719612 9.088172 31 C 4.527882 6.852951 6.606898 11.479987 7.760441 32 H 6.768063 7.946511 7.060665 8.903977 7.156911 33 H 5.721276 7.616410 7.214048 11.287647 8.079035 34 H 2.423392 4.170880 3.155665 7.093391 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825935 2.737575 2.728297 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673955 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407300 40 H 3.779787 4.033565 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746593 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609181 43 H 6.515033 8.776670 8.662086 13.614937 9.866105 44 H 3.376791 5.133221 5.001448 9.872543 6.121819 45 H 2.554160 3.920927 3.532022 8.118902 4.475613 46 H 2.763856 4.791736 4.182524 8.565535 5.078161 47 H 2.689344 4.480402 4.393034 9.430199 5.579032 48 H 3.434342 5.703701 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029982 9.070175 9.021977 7.912649 6.702645 27 C 8.693304 9.599901 9.351898 8.128962 7.045065 28 C 10.076064 10.982807 10.710406 9.465643 8.406341 29 C 10.839053 11.845445 11.699284 10.509176 9.368524 30 C 10.323047 11.429462 11.446217 10.350778 9.121015 31 C 8.969694 10.100016 10.178273 9.135256 7.873624 32 H 7.940003 8.388792 8.111196 7.339617 6.831259 33 H 9.098662 10.063230 10.119461 9.214471 8.156670 34 H 5.101065 5.995395 5.840150 4.722257 3.528110 35 H 6.800791 8.069977 8.397428 7.540840 6.166309 36 H 2.928297 4.248916 5.272145 5.287052 4.290780 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244145 9.036088 8.656837 7.381832 6.399261 42 H 11.916342 12.911684 12.736607 11.525921 10.407268 43 H 11.054628 12.213244 12.312956 11.263368 10.000966 44 H 7.088624 8.245717 8.555099 7.776986 6.541139 45 H 5.419238 6.517931 6.812283 6.091313 4.901683 46 H 6.433252 7.420244 7.299550 6.144488 4.914644 47 H 6.774074 7.930420 8.086450 7.124089 5.812639 48 H 7.825998 8.928266 8.927690 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617053 5.600410 6.418129 7.181263 7.194991 33 H 3.148052 3.671413 4.080013 4.070452 3.593779 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053579 4.100512 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335433 9.139994 10.509789 11.159161 10.518700 38 H 10.049587 10.624883 12.010001 12.843261 12.381171 39 H 8.134140 8.165346 9.447629 10.583626 10.567292 40 H 5.881409 6.107216 7.446029 8.457275 8.301784 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438065 5.221076 47 H 4.004029 4.723068 5.635208 5.956307 5.402182 48 H 2.662845 3.187457 3.923790 4.232183 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462242 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431164 5.025822 4.972435 0.000000 35 H 2.829447 7.117593 4.766478 3.474617 0.000000 36 H 7.850858 8.751718 8.539434 5.213479 5.205136 37 H 9.141922 8.403169 9.278335 5.631114 6.814871 38 H 11.035660 9.149026 10.906025 7.020028 8.938919 39 H 9.429275 7.385830 9.487562 5.010216 8.078593 40 H 7.113813 6.459295 7.565808 2.740127 5.624285 41 H 3.368892 5.262527 4.235297 3.170663 4.520358 42 H 3.389605 7.961198 4.837426 6.929718 6.060474 43 H 2.135752 7.984402 4.096578 6.552621 4.572642 44 H 2.806452 5.153991 2.676921 3.641784 2.556999 45 H 4.104404 4.599015 3.786423 2.555019 3.024800 46 H 4.246089 7.405779 6.245020 2.639536 3.062179 47 H 4.424392 8.587176 6.821992 3.871030 2.512281 48 H 3.062548 7.870441 5.725252 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305480 0.000000 38 H 4.707953 2.456671 0.000000 39 H 6.301626 4.959089 4.305484 0.000000 40 H 4.763442 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801694 10.082838 7.316281 5.416274 42 H 11.087529 12.242290 13.914805 11.558851 9.475860 43 H 9.723422 11.167091 13.133726 11.532097 9.223467 44 H 6.023888 7.103651 9.055054 8.290376 6.096584 45 H 4.826072 5.525836 7.338619 6.660676 4.587161 46 H 5.803142 6.868304 8.444934 6.372302 4.036957 47 H 5.371106 6.958247 8.858599 7.544063 5.157580 48 H 6.700433 8.105745 9.917379 8.081581 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490525 6.393231 6.056356 4.762130 4.403986 47 H 4.891516 6.870274 5.982081 4.903900 4.822651 48 H 3.550608 5.129082 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599393873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000003 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000016 0.000000579 0.000000193 2 9 0.000000312 0.000001057 0.000000641 3 9 -0.000000325 0.000000495 -0.000000042 4 8 -0.000000094 -0.000000006 -0.000000088 5 7 0.000000619 -0.000000021 0.000000373 6 7 0.000000709 -0.000000568 0.000000376 7 7 0.000000833 -0.000000480 0.000000540 8 7 -0.000000197 0.000000002 -0.000000166 9 7 -0.000000413 -0.000002062 -0.000001082 10 6 0.000000833 -0.000000671 0.000000318 11 6 0.000000867 -0.000000033 0.000000474 12 6 0.000000420 0.000000110 0.000000368 13 6 0.000000018 0.000000319 0.000000136 14 6 -0.000000126 0.000000619 0.000000155 15 6 -0.000000557 0.000000770 -0.000000098 16 6 -0.000000164 0.000000390 0.000000022 17 6 -0.000000045 0.000000212 0.000000035 18 6 -0.000000166 -0.000000165 -0.000000105 19 6 -0.000000573 -0.000001603 -0.000001107 20 6 -0.000000198 -0.000000518 -0.000000362 21 6 -0.000000100 -0.000000783 -0.000000322 22 6 -0.000000055 -0.000001132 -0.000000584 23 6 -0.000000265 -0.000001356 -0.000000707 24 6 -0.000000469 -0.000001152 -0.000000640 25 6 -0.000000327 -0.000000706 -0.000000543 26 6 0.000000022 0.000000563 0.000000223 27 6 -0.000000144 0.000000420 0.000000053 28 6 -0.000000159 0.000000625 0.000000131 29 6 -0.000000024 0.000000983 0.000000357 30 6 0.000000135 0.000001124 0.000000527 31 6 0.000000153 0.000000925 0.000000481 32 1 0.000000882 -0.000001031 0.000000260 33 1 0.000000836 0.000000228 0.000000720 34 1 -0.000000157 -0.000000093 -0.000000160 35 1 0.000000001 0.000000891 0.000000343 36 1 -0.000000025 0.000000145 0.000000046 37 1 0.000000031 -0.000000563 -0.000000187 38 1 -0.000000076 -0.000001242 -0.000000554 39 1 -0.000000608 -0.000001283 -0.000000934 40 1 -0.000000480 -0.000000609 -0.000000592 41 1 -0.000000255 0.000000155 -0.000000130 42 1 -0.000000048 0.000001141 0.000000407 43 1 0.000000245 0.000001399 0.000000719 44 1 0.000000591 0.000000456 0.000000593 45 1 0.000000456 -0.000000020 0.000000356 46 1 -0.000000685 0.000000540 -0.000000298 47 1 -0.000000673 0.000000977 -0.000000112 48 1 -0.000000571 0.000000976 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 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 0.000000208 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= 4.27D-11 DEPred=-1.31D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.16700610D-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= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23720 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 -0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 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0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000006 0.000004 NO Predicted change in Energy=-1.698763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976612 6.695389 2 9 0 -1.994765 10.815125 2.800206 3 9 0 2.387005 9.360159 -0.036052 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111814 11.204081 5.090520 6 7 0 2.122451 10.931599 5.940774 7 7 0 2.691234 12.623094 4.552822 8 7 0 -0.489714 7.380865 6.490452 9 7 0 3.765516 4.212377 11.970402 10 6 0 3.042666 11.807313 5.578968 11 6 0 1.467941 12.209530 4.271986 12 6 0 -0.110357 10.433927 5.116189 13 6 0 -0.055255 9.193681 4.184244 14 6 0 -1.352893 8.342836 4.379034 15 6 0 -1.366118 7.118929 3.456151 16 6 0 -1.476020 7.894191 5.808472 17 6 0 -2.183960 7.277360 8.050516 18 6 0 -0.864687 7.031798 7.769186 19 6 0 2.980420 4.692448 11.260115 20 6 0 0.122881 6.437197 8.679384 21 6 0 -0.115372 6.360326 10.059259 22 6 0 0.815475 5.786683 10.908697 23 6 0 2.015177 5.282150 10.387288 24 6 0 2.268686 5.360161 9.011596 25 6 0 1.328056 5.933168 8.170879 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185382 9.289440 1.978300 28 6 0 1.299926 9.719925 0.665797 29 6 0 0.336119 10.505732 0.054416 30 6 0 -0.782372 10.869069 0.796878 31 6 0 -0.895017 10.438600 2.108454 32 1 0 4.000050 11.862267 6.079870 33 1 0 0.813303 12.606026 3.508342 34 1 0 0.898012 7.979855 5.329453 35 1 0 -2.211511 8.977291 4.142463 36 1 0 -2.733954 7.070008 8.957310 37 1 0 -1.029253 6.767023 10.479614 38 1 0 0.623762 5.734183 11.974945 39 1 0 3.197068 4.969516 8.608854 40 1 0 1.518906 5.987267 7.104946 41 1 0 1.958310 8.675433 2.423418 42 1 0 0.459688 10.823448 -0.974739 43 1 0 -1.569165 11.481948 0.371104 44 1 0 -0.941537 11.084417 4.839191 45 1 0 -0.251354 10.109626 6.148703 46 1 0 -0.485221 6.498880 3.638143 47 1 0 -2.260572 6.517132 3.635741 48 1 0 -1.365647 7.427271 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916295 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441357 3.879131 5.595346 2.844238 0.000000 6 N 5.931129 5.179594 6.185617 3.081489 1.348542 7 N 7.626764 5.319681 5.638889 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375121 9 N 9.342811 12.683438 13.136015 9.004239 10.161635 10 C 7.211554 5.837950 6.160105 4.060439 2.081023 11 C 6.590665 4.012585 5.246216 3.808530 1.344526 12 C 4.083908 3.009997 5.825408 2.419677 1.444818 13 C 4.031217 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002816 5.874926 2.437443 3.842879 15 C 3.712554 3.806221 5.595044 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262360 17 C 1.713050 6.333824 9.519682 4.973114 5.919700 18 C 2.540641 6.346762 8.770205 4.068423 5.337580 19 C 8.183174 11.567613 12.236954 7.970272 9.162802 20 C 3.979680 7.629902 9.467248 4.744795 6.048233 21 C 4.695257 8.721880 10.824794 6.068980 7.046724 22 C 6.069254 9.946371 11.620110 6.954980 7.955325 23 C 6.759235 10.210644 11.198858 6.757185 7.996317 24 C 6.292591 9.301344 9.893124 5.599213 7.131941 25 C 4.977813 7.982403 8.956525 4.461240 6.108837 26 C 5.260862 2.372478 3.623988 2.357418 3.010352 27 C 6.418397 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945795 5.143125 30 C 6.922453 2.342249 3.607704 4.795986 4.704842 31 C 5.602146 1.352677 4.066154 3.684582 3.675058 32 H 7.998869 6.913068 6.801982 4.784000 3.123128 33 H 6.772031 3.405001 5.057165 4.299343 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240128 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244462 10.599508 6.036866 6.843432 37 H 4.419116 8.734566 11.356689 6.573195 7.301643 38 H 6.765923 10.809648 12.669679 7.977289 8.806435 39 H 7.118195 9.739952 9.729766 5.786039 7.456324 40 H 4.921993 7.361038 7.945052 3.610189 5.607030 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364161 2.554668 4.507664 5.765397 5.434864 44 H 4.146834 2.310685 6.149817 3.359343 2.072134 45 H 3.494236 3.840526 6.765635 2.719265 2.043480 46 H 4.204425 4.648745 5.471408 2.622319 5.176759 47 H 3.462227 4.386515 6.569995 3.940022 5.954566 48 H 4.608838 3.468042 4.877593 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430692 0.000000 9 N 9.176275 11.265644 7.627329 0.000000 10 C 1.320823 1.357194 5.736022 9.952688 0.000000 11 C 2.201441 1.321495 5.663039 11.335736 2.085602 12 C 2.431677 3.599826 3.369525 10.035453 3.470145 13 C 3.293655 4.409073 2.965409 10.001797 4.286425 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734102 6.925361 3.169176 10.357325 6.776774 16 C 4.710875 6.426911 1.304377 8.888128 5.981949 17 C 6.029067 8.036059 2.305424 7.756023 7.344838 18 C 5.241616 7.365607 1.377539 6.858435 6.547519 19 C 8.243694 10.390695 6.482214 1.162477 9.104977 20 C 5.630090 7.867037 2.461139 5.389751 6.853895 21 C 6.547236 8.798872 3.730685 4.829850 7.727605 22 C 7.270392 9.521141 4.875020 3.508333 8.343523 23 C 7.190221 9.401463 5.085707 2.591207 8.170278 24 C 6.363352 8.532842 4.248315 3.508909 7.344913 25 C 5.530709 7.726817 2.867742 4.831016 6.645560 26 C 4.018172 4.363534 4.421577 11.335379 4.647602 27 C 4.390442 4.473142 5.177655 11.501120 4.770115 28 C 5.474494 5.047088 6.526915 12.814301 5.615476 29 C 6.166162 5.501404 7.202038 13.905315 6.288098 30 C 5.907756 5.408296 6.683562 13.778334 6.195127 31 C 4.902534 4.858822 5.358723 12.559635 5.424314 32 H 2.100207 2.150286 6.356848 9.657856 1.081900 33 H 3.230217 2.148920 6.155740 12.279062 3.145710 34 H 3.253576 5.037705 1.905909 8.155898 4.394455 35 H 5.082959 6.123495 3.320575 10.941019 6.138318 36 H 6.898989 8.925747 3.349423 7.712840 8.199061 37 H 6.919393 9.124826 4.072016 5.633691 8.124123 38 H 8.103729 10.335349 5.833614 3.490922 9.145629 39 H 6.619659 8.676665 4.888209 3.492334 7.480610 40 H 5.115270 7.205685 2.520768 5.645366 6.206722 41 H 4.181988 4.544840 4.920315 10.692510 4.576243 42 H 7.113424 6.226754 8.275374 14.906758 7.112724 43 H 6.704635 6.077827 7.445167 14.691807 6.963956 44 H 3.259580 3.955574 4.080086 10.965192 4.116275 45 H 2.520679 4.186070 2.760388 9.208961 3.749307 46 H 5.634808 6.959347 2.985563 9.629299 6.662751 47 H 6.634123 7.914808 3.468623 10.540029 7.738635 48 H 6.076922 6.932239 4.175809 11.318461 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965561 2.519001 1.503242 2.479219 17 C 7.206939 4.782679 4.811624 3.912249 4.669278 18 C 6.669368 4.379713 4.263887 3.667465 4.342960 19 C 10.374394 8.959090 8.918765 8.913597 9.256460 20 C 7.386080 5.359535 5.276005 4.929745 5.473942 21 C 8.379295 6.405325 6.522830 6.142211 6.763200 22 C 9.258758 7.483795 7.588417 7.339771 7.878748 23 C 9.256618 7.670931 7.620008 7.537295 7.927646 24 C 8.367732 6.824745 6.587861 6.593392 6.867899 25 C 7.390105 5.626455 5.332706 5.231833 5.558170 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687414 5.081932 4.350877 5.121835 5.093117 30 C 4.351681 4.392881 3.848360 4.420316 4.634225 31 C 3.660688 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081163 2.855929 3.585433 4.860586 5.904306 34 H 4.396954 2.661720 1.921873 2.470147 3.062146 35 H 4.899236 2.735832 2.167490 1.093492 2.153886 36 H 8.125446 5.740508 5.870909 4.948539 5.668873 37 H 8.625051 6.561774 6.816819 6.309121 7.040337 38 H 10.098432 8.346799 8.551270 8.271040 8.857031 39 H 8.614877 7.279942 6.928085 7.069145 7.210617 40 H 6.837018 5.136384 4.614063 4.607226 4.787247 41 H 4.018397 3.823964 2.724617 3.859938 3.813275 42 H 5.519595 6.129933 5.434742 6.172663 6.057212 43 H 4.997026 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176351 2.732519 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762391 2.485250 3.716594 1.401809 26 C 3.860725 6.240626 5.749223 10.281073 6.755797 27 C 4.868264 7.229988 6.544776 10.512211 7.359941 28 C 6.122605 8.522773 7.897450 11.846483 8.739527 29 C 6.573671 8.983918 8.545632 12.897840 9.538790 30 C 5.869168 8.214627 7.958927 12.719614 9.088173 31 C 4.527882 6.852948 6.606898 11.479989 7.760442 32 H 6.768059 7.946496 7.060658 8.903981 7.156906 33 H 5.721275 7.616404 7.214046 11.287652 8.079035 34 H 2.423391 4.170879 3.155664 7.093392 3.768642 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825937 2.737574 2.728297 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050813 9.622204 13.915276 10.609182 43 H 6.515033 8.776668 8.662086 13.614939 9.866106 44 H 3.376791 5.133215 5.001449 9.872551 6.121823 45 H 2.554156 3.920917 3.532020 8.118910 4.475616 46 H 2.763857 4.791740 4.182525 8.565531 5.078160 47 H 2.689344 4.480407 4.393033 9.430193 5.579030 48 H 3.434342 5.703704 5.399233 10.233810 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029984 9.070177 9.021979 7.912650 6.702645 27 C 8.693305 9.599902 9.351899 8.128962 7.045065 28 C 10.076066 10.982809 10.710407 9.465643 8.406341 29 C 10.839054 11.845447 11.699286 10.509176 9.368524 30 C 10.323050 11.429464 11.446219 10.350779 9.121015 31 C 8.969696 10.100019 10.178275 9.135257 7.873624 32 H 7.939999 8.388791 8.111197 7.339620 6.831258 33 H 9.098665 10.063235 10.119464 9.214472 8.156669 34 H 5.101066 5.995396 5.840151 4.722258 3.528111 35 H 6.800792 8.069978 8.397428 7.540839 6.166308 36 H 2.928295 4.248915 5.272146 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244146 9.036089 8.656837 7.381832 6.399261 42 H 11.916344 12.911686 12.736608 11.525921 10.407268 43 H 11.054631 12.213247 12.312958 11.263368 10.000966 44 H 7.088630 8.245724 8.555106 7.776991 6.541143 45 H 5.419242 6.517937 6.812290 6.091320 4.901686 46 H 6.433250 7.420242 7.299546 6.144484 4.914641 47 H 6.774072 7.930416 8.086445 7.124084 5.812635 48 H 7.825997 8.928265 8.927687 7.816094 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418137 7.181272 7.194999 33 H 3.148048 3.671405 4.080005 4.070448 3.593778 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053580 4.100513 36 H 7.294816 8.306242 9.593928 10.024523 9.210548 37 H 8.335436 9.139996 10.509791 11.159163 10.518703 38 H 10.049590 10.624885 12.010003 12.843264 12.381174 39 H 8.134141 8.165346 9.447629 10.583625 10.567292 40 H 5.881408 6.107216 7.446028 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732518 5.438066 5.221077 47 H 4.004030 4.723071 5.635211 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850855 8.751698 8.539425 5.213477 5.205135 37 H 9.141926 8.403163 9.278340 5.631116 6.814874 38 H 11.035663 9.149024 10.906031 7.020030 8.938921 39 H 9.429275 7.385835 9.487563 5.010217 8.078592 40 H 7.113812 6.459295 7.565805 2.740127 5.624284 41 H 3.368893 5.262533 4.235288 3.170663 4.520359 42 H 3.389605 7.961207 4.837422 6.929718 6.060475 43 H 2.135752 7.984410 4.096580 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641785 2.556999 45 H 4.104404 4.599013 3.786425 2.555021 3.024797 46 H 4.246089 7.405782 6.245018 2.639536 3.062179 47 H 4.424393 8.587178 6.821991 3.871030 2.512281 48 H 3.062549 7.870446 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305475 0.000000 38 H 4.707952 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763444 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801696 10.082839 7.316281 5.416274 42 H 11.087528 12.242293 13.914807 11.558851 9.475859 43 H 9.723419 11.167094 13.133730 11.532097 9.223466 44 H 6.023881 7.103657 9.055062 8.290381 6.096586 45 H 4.826060 5.525840 7.338626 6.660682 4.587163 46 H 5.803148 6.868303 8.444932 6.372297 4.036954 47 H 5.371113 6.958246 8.858595 7.544057 5.157576 48 H 6.700437 8.105746 9.917378 8.081577 5.697135 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194341 6.082807 1.772397 0.000000 46 H 3.490528 6.393233 6.056355 4.762131 4.403985 47 H 4.891519 6.870277 5.982081 4.903900 4.822649 48 H 3.550612 5.129084 4.542025 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599646221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000009 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3608 3442. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000009 0.000000576 0.000000223 2 9 0.000000329 0.000001066 0.000000634 3 9 -0.000000315 0.000000478 -0.000000050 4 8 -0.000000127 0.000000003 -0.000000090 5 7 0.000000602 -0.000000150 0.000000443 6 7 0.000000626 -0.000000521 0.000000262 7 7 0.000000963 -0.000000394 0.000000485 8 7 -0.000000110 -0.000000017 -0.000000079 9 7 -0.000000443 -0.000002039 -0.000001110 10 6 0.000000820 -0.000000708 0.000000326 11 6 0.000000806 -0.000000097 0.000000584 12 6 0.000000439 0.000000199 0.000000363 13 6 0.000000083 0.000000349 0.000000178 14 6 -0.000000160 0.000000553 0.000000123 15 6 -0.000000551 0.000000817 -0.000000092 16 6 -0.000000230 0.000000469 0.000000080 17 6 -0.000000043 0.000000151 -0.000000019 18 6 -0.000000143 -0.000000114 -0.000000147 19 6 -0.000000322 -0.000001754 -0.000000892 20 6 -0.000000218 -0.000000529 -0.000000387 21 6 -0.000000114 -0.000000716 -0.000000368 22 6 -0.000000219 -0.000001093 -0.000000513 23 6 -0.000000347 -0.000001305 -0.000000755 24 6 -0.000000430 -0.000001112 -0.000000830 25 6 -0.000000412 -0.000000726 -0.000000585 26 6 0.000000023 0.000000549 0.000000219 27 6 -0.000000145 0.000000416 0.000000058 28 6 -0.000000178 0.000000648 0.000000113 29 6 -0.000000016 0.000000973 0.000000363 30 6 0.000000131 0.000001132 0.000000554 31 6 0.000000133 0.000000924 0.000000449 32 1 0.000000902 -0.000001030 0.000000252 33 1 0.000000836 0.000000236 0.000000706 34 1 -0.000000142 -0.000000133 -0.000000147 35 1 -0.000000006 0.000000878 0.000000326 36 1 -0.000000035 0.000000117 0.000000017 37 1 0.000000053 -0.000000592 -0.000000193 38 1 -0.000000069 -0.000001264 -0.000000527 39 1 -0.000000567 -0.000001280 -0.000000920 40 1 -0.000000467 -0.000000589 -0.000000561 41 1 -0.000000264 0.000000142 -0.000000125 42 1 -0.000000047 0.000001140 0.000000405 43 1 0.000000250 0.000001403 0.000000720 44 1 0.000000572 0.000000419 0.000000622 45 1 0.000000474 0.000000040 0.000000329 46 1 -0.000000668 0.000000535 -0.000000286 47 1 -0.000000671 0.000000973 -0.000000118 48 1 -0.000000567 0.000000976 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 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 0.000000134 RMS 0.000000026 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= -3.55D-11 DEPred=-1.70D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.37976183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-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 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 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 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.032589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976595 6.695383 2 9 0 -1.994762 10.815135 2.800213 3 9 0 2.386994 9.360152 -0.036057 4 8 0 1.081036 8.426392 4.479608 5 7 0 1.111822 11.204074 5.090522 6 7 0 2.122457 10.931588 5.940778 7 7 0 2.691252 12.623074 4.552820 8 7 0 -0.489716 7.380869 6.490452 9 7 0 3.765525 4.212405 11.970409 10 6 0 3.042677 11.807294 5.578968 11 6 0 1.467956 12.209518 4.271985 12 6 0 -0.110353 10.433925 5.116191 13 6 0 -0.055257 9.193681 4.184244 14 6 0 -1.352897 8.342839 4.379034 15 6 0 -1.366126 7.118934 3.456148 16 6 0 -1.476023 7.894190 5.808472 17 6 0 -2.183967 7.277343 8.050509 18 6 0 -0.864691 7.031793 7.769184 19 6 0 2.980426 4.692470 11.260120 20 6 0 0.122879 6.437197 8.679383 21 6 0 -0.115383 6.360309 10.059255 22 6 0 0.815466 5.786673 10.908695 23 6 0 2.015180 5.282164 10.387291 24 6 0 2.268699 5.360192 9.011602 25 6 0 1.328065 5.933192 8.170882 26 6 0 0.068978 9.646648 2.734864 27 6 0 1.185376 9.289436 1.978298 28 6 0 1.299919 9.719923 0.665794 29 6 0 0.336114 10.505735 0.054417 30 6 0 -0.782373 10.869077 0.796881 31 6 0 -0.895018 10.438606 2.108458 32 1 0 4.000062 11.862243 6.079871 33 1 0 0.813321 12.606016 3.508340 34 1 0 0.898009 7.979853 5.329451 35 1 0 -2.211513 8.977298 4.142466 36 1 0 -2.733963 7.069983 8.957300 37 1 0 -1.029274 6.766987 10.479607 38 1 0 0.623745 5.734160 11.974942 39 1 0 3.197090 4.969566 8.608863 40 1 0 1.518923 5.987303 7.104952 41 1 0 1.958302 8.675425 2.423412 42 1 0 0.459683 10.823452 -0.974738 43 1 0 -1.569164 11.481960 0.371110 44 1 0 -0.941531 11.084419 4.839196 45 1 0 -0.251349 10.109623 6.148704 46 1 0 -0.485230 6.498883 3.638137 47 1 0 -2.260581 6.517139 3.635739 48 1 0 -1.365658 7.427279 2.407807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441371 3.879131 5.595348 2.844236 0.000000 6 N 5.931142 5.179595 6.185624 3.081490 1.348542 7 N 7.626780 5.319681 5.638886 4.495586 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375114 9 N 9.342812 12.683432 13.136014 9.004236 10.161615 10 C 7.211568 5.837950 6.160109 4.060435 2.081023 11 C 6.590681 4.012585 5.246213 3.808524 1.344526 12 C 4.083922 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874925 2.437443 3.842879 15 C 3.712546 3.806222 5.595039 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262362 17 C 1.713050 6.333829 9.519681 4.973117 5.919710 18 C 2.540641 6.346763 8.770205 4.068424 5.337580 19 C 8.183174 11.567608 12.236954 7.970269 9.162783 20 C 3.979680 7.629901 9.467248 4.744794 6.048227 21 C 4.695256 8.721882 10.824799 6.068985 7.046729 22 C 6.069253 9.946371 11.620114 6.954984 7.955325 23 C 6.759236 10.210640 11.198858 6.757182 7.996301 24 C 6.292592 9.301336 9.893119 5.599204 7.131913 25 C 4.977814 7.982396 8.956520 4.461230 6.108811 26 C 5.260866 2.372478 3.623988 2.357418 3.010352 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922457 2.342249 3.607705 4.795986 4.704843 31 C 5.602151 1.352677 4.066154 3.684582 3.675058 32 H 7.998882 6.913068 6.801987 4.783997 3.123128 33 H 6.772048 3.405000 5.057156 4.299336 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240124 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447725 7.244468 10.599508 6.036870 6.843446 37 H 4.419114 8.734573 11.356698 6.573205 7.301662 38 H 6.765922 10.809650 12.669686 7.977296 8.806441 39 H 7.118196 9.739940 9.729756 5.786024 7.456283 40 H 4.921995 7.361027 7.945040 3.610170 5.606991 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869065 4.502735 2.595553 5.990148 6.112082 43 H 7.364166 2.554668 4.507664 5.765397 5.434864 44 H 4.146850 2.310685 6.149819 3.359343 2.072134 45 H 3.494252 3.840525 6.765636 2.719265 2.043480 46 H 4.204417 4.648745 5.471401 2.622319 5.176757 47 H 3.462214 4.386517 6.569990 3.940022 5.954566 48 H 4.608831 3.468043 4.877588 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430684 0.000000 9 N 9.176249 11.265613 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952656 0.000000 11 C 2.201441 1.321495 5.663031 11.335712 2.085602 12 C 2.431676 3.599826 3.369520 10.035439 3.470145 13 C 3.293655 4.409070 2.965407 10.001792 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734102 6.925357 3.169181 10.357336 6.776772 16 C 4.710876 6.426911 1.304377 8.888129 5.981949 17 C 6.029076 8.036071 2.305424 7.756024 7.344848 18 C 5.241614 7.365606 1.377539 6.858436 6.547517 19 C 8.243670 10.390667 6.482214 1.162477 9.104948 20 C 5.630082 7.867029 2.461139 5.389751 6.853885 21 C 6.547242 8.798878 3.730686 4.829850 7.727610 22 C 7.270391 9.521140 4.875021 3.508333 8.343521 23 C 7.190200 9.401441 5.085707 2.591207 8.170254 24 C 6.363316 8.532803 4.248315 3.508909 7.344872 25 C 5.530677 7.726783 2.867742 4.831016 6.645524 26 C 4.018174 4.363531 4.421576 11.335375 4.647603 27 C 4.390448 4.473139 5.177654 11.501118 4.770116 28 C 5.474500 5.047085 6.526914 12.814300 5.615479 29 C 6.166166 5.501402 7.202037 13.905313 6.288100 30 C 5.907759 5.408295 6.683561 13.778330 6.195129 31 C 4.902536 4.858821 5.358722 12.559630 5.424315 32 H 2.100207 2.150286 6.356839 9.657819 1.081900 33 H 3.230217 2.148920 6.155734 12.279040 3.145710 34 H 3.253572 5.037696 1.905908 8.155895 4.394448 35 H 5.082959 6.123495 3.320574 10.941018 6.138318 36 H 6.899001 8.925762 3.349423 7.712841 8.199075 37 H 6.919413 9.124849 4.072018 5.633691 8.124146 38 H 8.103735 10.335357 5.833615 3.490922 9.145637 39 H 6.619609 8.676609 4.888209 3.492335 7.480551 40 H 5.115223 7.205636 2.520767 5.645366 6.206670 41 H 4.181994 4.544835 4.920313 10.692509 4.576244 42 H 7.113429 6.226753 8.275374 14.906756 7.112727 43 H 6.704637 6.077827 7.445166 14.691802 6.963958 44 H 3.259579 3.955576 4.080082 10.965178 4.116276 45 H 2.520678 4.186071 2.760382 9.208947 3.749307 46 H 5.634807 6.959339 2.985569 9.629313 6.662746 47 H 6.634123 7.914805 3.468628 10.540041 7.738633 48 H 6.076924 6.932235 4.175813 11.318471 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883167 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965563 2.519002 1.503242 2.479219 17 C 7.206950 4.782689 4.811628 3.912249 4.669273 18 C 6.669368 4.379715 4.263887 3.667465 4.342961 19 C 10.374372 8.959078 8.918760 8.913598 9.256470 20 C 7.386073 5.359531 5.276003 4.929745 5.473947 21 C 8.379302 6.405330 6.522834 6.142212 6.763201 22 C 9.258758 7.483796 7.588419 7.339772 7.878752 23 C 9.256600 7.670921 7.620004 7.537296 7.927654 24 C 8.367700 6.824725 6.587851 6.593392 6.867910 25 C 7.390077 5.626436 5.332697 5.231832 5.558181 26 C 3.299725 2.514494 1.523586 2.534746 2.994847 27 C 3.723940 3.582617 2.532694 3.619725 3.661323 28 C 4.385309 4.722785 3.806957 4.766754 4.653924 29 C 4.687411 5.081933 4.350877 5.121835 5.093114 30 C 4.351679 4.392881 3.848360 4.420316 4.634224 31 C 3.660686 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211548 6.628214 7.627508 33 H 1.081162 2.855930 3.585429 4.860585 5.904301 34 H 4.396947 2.661718 1.921873 2.470148 3.062149 35 H 4.899237 2.735833 2.167489 1.093492 2.153886 36 H 8.125462 5.740519 5.870914 4.948538 5.668867 37 H 8.625072 6.561790 6.816828 6.309123 7.040335 38 H 10.098440 8.346805 8.551275 8.271042 8.857033 39 H 8.614831 7.279915 6.928071 7.069145 7.210631 40 H 6.836977 5.136356 4.614047 4.607226 4.787261 41 H 4.018392 3.823965 2.724617 3.859936 3.813270 42 H 5.519593 6.129934 5.434742 6.172663 6.057209 43 H 4.997025 5.073686 4.697672 5.095518 5.347398 44 H 2.719044 1.091203 2.188455 2.810201 4.221157 45 H 3.299643 1.091392 2.176351 2.732520 4.175740 46 H 6.068612 4.220158 2.782992 2.168397 1.092503 47 H 6.834470 4.707062 3.511152 2.170152 1.092914 48 H 5.862963 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281069 6.755796 27 C 4.868264 7.229989 6.544776 10.512209 7.359940 28 C 6.122605 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545632 12.897837 9.538790 30 C 5.869168 8.214629 7.958927 12.719611 9.088172 31 C 4.527883 6.852952 6.606899 11.479985 7.760441 32 H 6.768058 7.946505 7.060655 8.903948 7.156895 33 H 5.721276 7.616416 7.214047 11.287632 8.079030 34 H 2.423392 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825938 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066145 4.646256 2.673955 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033568 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622204 13.915274 10.609182 43 H 6.515034 8.776671 8.662087 13.614935 9.866105 44 H 3.376794 5.133226 5.001450 9.872538 6.121819 45 H 2.554159 3.920929 3.532022 8.118897 4.475611 46 H 2.763857 4.791736 4.182527 8.565543 5.078166 47 H 2.689343 4.480399 4.393034 9.430204 5.579034 48 H 3.434342 5.703700 5.399235 10.233819 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070180 9.021976 7.912642 6.702637 27 C 8.693310 9.599906 9.351897 8.128955 7.045058 28 C 10.076070 10.982812 10.710406 9.465637 8.406335 29 C 10.839058 11.845450 11.699284 10.509170 9.368518 30 C 10.323053 11.429466 11.446216 10.350772 9.121009 31 C 8.969699 10.100020 10.178272 9.135249 7.873617 32 H 7.940004 8.388787 8.111170 7.339573 6.831219 33 H 9.098672 10.063235 10.119449 9.214444 8.156644 34 H 5.101071 5.995399 5.840149 4.722250 3.528101 35 H 6.800793 8.069978 8.397428 7.540838 6.166307 36 H 2.928293 4.248915 5.272147 5.287056 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036093 8.656837 7.381826 6.399254 42 H 11.916348 12.911689 12.736607 11.525916 10.407262 43 H 11.054634 12.213249 12.312955 11.263362 10.000960 44 H 7.088635 8.245724 8.555095 7.776973 6.541127 45 H 5.419248 6.517937 6.812278 6.091298 4.901666 46 H 6.433253 7.420248 7.299558 6.144499 4.914655 47 H 6.774070 7.930418 8.086455 7.124100 5.812650 48 H 7.825999 8.928269 8.927695 7.816105 6.534636 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600419 6.418141 7.181276 7.195001 33 H 3.148042 3.671396 4.079997 4.070440 3.593773 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762247 4.039791 4.996888 5.053580 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335445 9.140005 10.509800 11.159172 10.518711 38 H 10.049595 10.624891 12.010009 12.843269 12.381178 39 H 8.134128 8.165334 9.447618 10.583615 10.567281 40 H 5.881395 6.107202 7.446016 8.457263 8.301773 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711445 6.135336 5.431461 46 H 3.321366 3.651462 4.732512 5.438062 5.221074 47 H 4.004029 4.723067 5.635207 5.956307 5.402182 48 H 2.662845 3.187457 3.923790 4.232182 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431164 5.025815 4.972424 0.000000 35 H 2.829447 7.117592 4.766480 3.474617 0.000000 36 H 7.850859 8.751712 8.539441 5.213480 5.205136 37 H 9.141934 8.403186 9.278361 5.631125 6.814875 38 H 11.035667 9.149032 10.906039 7.020035 8.938921 39 H 9.429264 7.385768 9.487521 5.010204 8.078590 40 H 7.113800 6.459238 7.565768 2.740108 5.624282 41 H 3.368893 5.262536 4.235279 3.170663 4.520357 42 H 3.389605 7.961211 4.837415 6.929718 6.060475 43 H 2.135752 7.984412 4.096577 6.552621 4.572643 44 H 2.806451 5.153991 2.676927 3.641783 2.557000 45 H 4.104404 4.599012 3.786426 2.555019 3.024797 46 H 4.246087 7.405778 6.245010 2.639539 3.062179 47 H 4.424393 8.587175 6.821988 3.871032 2.512282 48 H 3.062548 7.870445 5.725245 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456670 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763448 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801706 10.082846 7.316269 5.416259 42 H 11.087529 12.242301 13.914813 11.558841 9.475849 43 H 9.723423 11.167102 13.133733 11.532087 9.223457 44 H 6.023894 7.103672 9.055066 8.290356 6.096562 45 H 4.826075 5.525858 7.338631 6.660653 4.587133 46 H 5.803142 6.868303 8.444936 6.372316 4.036973 47 H 5.371103 6.958238 8.858594 7.544078 5.157598 48 H 6.700431 8.105744 9.917380 8.081591 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490521 6.393228 6.056354 4.762131 4.403986 47 H 4.891514 6.870274 5.982082 4.903902 4.822650 48 H 3.550608 5.129081 4.542024 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602008230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 -0.000000052 0.000000626 0.000000191 2 9 0.000000289 0.000001067 0.000000651 3 9 -0.000000332 0.000000502 -0.000000039 4 8 -0.000000140 -0.000000004 -0.000000097 5 7 0.000000676 -0.000000021 0.000000360 6 7 0.000000688 -0.000000581 0.000000269 7 7 0.000000822 -0.000000401 0.000000473 8 7 -0.000000276 0.000000063 -0.000000162 9 7 -0.000000437 -0.000002046 -0.000001108 10 6 0.000000829 -0.000000742 0.000000412 11 6 0.000000836 -0.000000063 0.000000536 12 6 0.000000420 0.000000127 0.000000428 13 6 0.000000051 0.000000324 0.000000148 14 6 -0.000000151 0.000000655 0.000000135 15 6 -0.000000529 0.000000754 -0.000000105 16 6 0.000000020 0.000000322 0.000000046 17 6 -0.000000063 0.000000175 0.000000064 18 6 -0.000000158 -0.000000144 -0.000000192 19 6 -0.000000519 -0.000001647 -0.000001055 20 6 -0.000000215 -0.000000529 -0.000000330 21 6 -0.000000069 -0.000000736 -0.000000301 22 6 -0.000000041 -0.000001155 -0.000000592 23 6 -0.000000327 -0.000001320 -0.000000733 24 6 -0.000000471 -0.000001139 -0.000000656 25 6 -0.000000312 -0.000000782 -0.000000548 26 6 0.000000013 0.000000566 0.000000248 27 6 -0.000000155 0.000000436 0.000000057 28 6 -0.000000137 0.000000602 0.000000147 29 6 -0.000000051 0.000000997 0.000000356 30 6 0.000000139 0.000001124 0.000000501 31 6 0.000000200 0.000000895 0.000000488 32 1 0.000000898 -0.000001010 0.000000264 33 1 0.000000839 0.000000219 0.000000707 34 1 -0.000000158 -0.000000096 -0.000000164 35 1 -0.000000026 0.000000870 0.000000326 36 1 -0.000000014 0.000000130 0.000000053 37 1 0.000000029 -0.000000552 -0.000000190 38 1 -0.000000069 -0.000001248 -0.000000557 39 1 -0.000000607 -0.000001285 -0.000000924 40 1 -0.000000489 -0.000000593 -0.000000592 41 1 -0.000000243 0.000000158 -0.000000135 42 1 -0.000000045 0.000001138 0.000000407 43 1 0.000000243 0.000001397 0.000000724 44 1 0.000000590 0.000000443 0.000000555 45 1 0.000000450 0.000000008 0.000000359 46 1 -0.000000694 0.000000537 -0.000000293 47 1 -0.000000682 0.000000980 -0.000000111 48 1 -0.000000569 0.000000982 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 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 0.000000161 RMS 0.000000030 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.18D-11 DEPred=-4.03D-12 R= 5.41D+00 Trust test= 5.41D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.50753894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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0.00000 -1.07812 D48 -0.01190 -0.00000 0.00000 -0.00000 -0.00000 -0.01190 D49 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06931 D51 -1.05698 0.00000 0.00000 -0.00000 -0.00000 -1.05698 D52 -2.11152 -0.00000 0.00000 -0.00000 -0.00000 -2.11152 D53 1.04537 -0.00000 0.00000 -0.00000 -0.00000 1.04537 D54 1.00729 -0.00000 0.00000 0.00000 0.00000 1.00729 D55 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D56 -1.09027 -0.00000 0.00000 0.00000 0.00000 -1.09027 D57 -1.13038 0.00000 0.00000 0.00000 0.00000 -1.13038 D58 0.96460 0.00000 0.00000 0.00000 0.00000 0.96460 D59 3.05524 0.00000 0.00000 0.00000 0.00000 3.05524 D60 3.08697 -0.00000 0.00000 0.00000 0.00000 3.08697 D61 -1.10124 -0.00000 0.00000 0.00000 0.00000 -1.10124 D62 0.98941 -0.00000 0.00000 0.00000 0.00000 0.98941 D63 2.36323 -0.00000 0.00000 -0.00001 -0.00001 2.36322 D64 -0.80571 -0.00000 0.00000 -0.00001 -0.00001 -0.80572 D65 -1.77097 -0.00000 0.00000 -0.00001 -0.00001 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D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.980779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976615 6.695390 2 9 0 -1.994765 10.815124 2.800206 3 9 0 2.387005 9.360158 -0.036052 4 8 0 1.081040 8.426398 4.479612 5 7 0 1.111814 11.204083 5.090518 6 7 0 2.122451 10.931603 5.940773 7 7 0 2.691233 12.623097 4.552819 8 7 0 -0.489713 7.380866 6.490453 9 7 0 3.765514 4.212371 11.970401 10 6 0 3.042665 11.807317 5.578965 11 6 0 1.467940 12.209532 4.271984 12 6 0 -0.110357 10.433928 5.116188 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352892 8.342837 4.379035 15 6 0 -1.366117 7.118929 3.456153 16 6 0 -1.476019 7.894193 5.808474 17 6 0 -2.183959 7.277362 8.050517 18 6 0 -0.864687 7.031800 7.769187 19 6 0 2.980418 4.692443 11.260114 20 6 0 0.122881 6.437197 8.679385 21 6 0 -0.115373 6.360323 10.059259 22 6 0 0.815473 5.786678 10.908697 23 6 0 2.015176 5.282146 10.387288 24 6 0 2.268687 5.360161 9.011596 25 6 0 1.328056 5.933169 8.170879 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185383 9.289440 1.978301 28 6 0 1.299926 9.719924 0.665797 29 6 0 0.336118 10.505730 0.054416 30 6 0 -0.782373 10.869067 0.796877 31 6 0 -0.895017 10.438599 2.108454 32 1 0 4.000049 11.862273 6.079868 33 1 0 0.813302 12.606026 3.508339 34 1 0 0.898012 7.979857 5.329454 35 1 0 -2.211511 8.977292 4.142463 36 1 0 -2.733954 7.070011 8.957311 37 1 0 -1.029255 6.767018 10.479614 38 1 0 0.623759 5.734176 11.974945 39 1 0 3.197069 4.969517 8.608854 40 1 0 1.518908 5.987271 7.104947 41 1 0 1.958311 8.675434 2.423418 42 1 0 0.459688 10.823445 -0.974740 43 1 0 -1.569165 11.481945 0.371103 44 1 0 -0.941537 11.084418 4.839191 45 1 0 -0.251353 10.109628 6.148702 46 1 0 -0.485220 6.498880 3.638145 47 1 0 -2.260570 6.517132 3.635744 48 1 0 -1.365647 7.427271 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916294 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441356 3.879131 5.595346 2.844238 0.000000 6 N 5.931129 5.179594 6.185617 3.081490 1.348542 7 N 7.626763 5.319680 5.638888 4.495594 2.190270 8 N 2.553703 5.260916 7.401916 2.757514 4.375122 9 N 9.342811 12.683440 13.136016 9.004240 10.161641 10 C 7.211553 5.837949 6.160105 4.060439 2.081023 11 C 6.590664 4.012584 5.246216 3.808530 1.344526 12 C 4.083907 3.009997 5.825408 2.419677 1.444818 13 C 4.031217 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002816 5.874926 2.437443 3.842879 15 C 3.712554 3.806221 5.595044 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262360 17 C 1.713050 6.333824 9.519682 4.973114 5.919700 18 C 2.540641 6.346763 8.770206 4.068423 5.337582 19 C 8.183174 11.567615 12.236955 7.970274 9.162808 20 C 3.979680 7.629903 9.467249 4.744796 6.048236 21 C 4.695257 8.721882 10.824796 6.068981 7.046729 22 C 6.069254 9.946373 11.620111 6.954982 7.955331 23 C 6.759235 10.210645 11.198859 6.757186 7.996322 24 C 6.292591 9.301345 9.893124 5.599214 7.131945 25 C 4.977813 7.982403 8.956525 4.461240 6.108840 26 C 5.260862 2.372478 3.623988 2.357417 3.010352 27 C 6.418397 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835364 3.614983 2.350884 4.945796 5.143125 30 C 6.922452 2.342249 3.607704 4.795986 4.704842 31 C 5.602145 1.352677 4.066154 3.684582 3.675058 32 H 7.998869 6.913067 6.801982 4.784001 3.123128 33 H 6.772030 3.405000 5.057164 4.299343 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240129 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244462 10.599508 6.036866 6.843433 37 H 4.419116 8.734569 11.356691 6.573197 7.301649 38 H 6.765923 10.809650 12.669681 7.977292 8.806442 39 H 7.118195 9.739952 9.729765 5.786039 7.456326 40 H 4.921993 7.361037 7.945050 3.610188 5.607030 41 H 6.555302 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112080 43 H 7.364161 2.554668 4.507664 5.765397 5.434864 44 H 4.146832 2.310685 6.149817 3.359343 2.072134 45 H 3.494235 3.840526 6.765635 2.719265 2.043480 46 H 4.204425 4.648745 5.471408 2.622319 5.176760 47 H 3.462228 4.386515 6.569995 3.940022 5.954566 48 H 4.608838 3.468042 4.877593 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442216 6.430694 0.000000 9 N 9.176282 11.265652 7.627329 0.000000 10 C 1.320823 1.357194 5.736024 9.952697 0.000000 11 C 2.201441 1.321495 5.663040 11.335742 2.085602 12 C 2.431677 3.599826 3.369526 10.035457 3.470145 13 C 3.293655 4.409073 2.965410 10.001799 4.286425 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734102 6.925361 3.169176 10.357323 6.776775 16 C 4.710876 6.426911 1.304377 8.888128 5.981950 17 C 6.029068 8.036060 2.305424 7.756023 7.344839 18 C 5.241618 7.365609 1.377539 6.858435 6.547522 19 C 8.243701 10.390702 6.482214 1.162477 9.104985 20 C 5.630095 7.867041 2.461139 5.389751 6.853899 21 C 6.547243 8.798878 3.730686 4.829850 7.727612 22 C 7.270400 9.521149 4.875020 3.508333 8.343531 23 C 7.190227 9.401470 5.085707 2.591207 8.170285 24 C 6.363356 8.532847 4.248315 3.508909 7.344918 25 C 5.530712 7.726819 2.867742 4.831016 6.645564 26 C 4.018172 4.363533 4.421578 11.335381 4.647602 27 C 4.390442 4.473142 5.177656 11.501121 4.770114 28 C 5.474494 5.047087 6.526915 12.814302 5.615476 29 C 6.166162 5.501403 7.202038 13.905317 6.288098 30 C 5.907756 5.408296 6.683563 13.778336 6.195127 31 C 4.902534 4.858821 5.358723 12.559636 5.424314 32 H 2.100207 2.150286 6.356850 9.657867 1.081900 33 H 3.230217 2.148920 6.155741 12.279067 3.145710 34 H 3.253577 5.037705 1.905909 8.155899 4.394456 35 H 5.082959 6.123495 3.320575 10.941019 6.138318 36 H 6.898990 8.925748 3.349423 7.712840 8.199062 37 H 6.919400 9.124834 4.072017 5.633691 8.124131 38 H 8.103737 10.335358 5.833615 3.490922 9.145639 39 H 6.619662 8.676668 4.888209 3.492334 7.480614 40 H 5.115270 7.205685 2.520767 5.645366 6.206722 41 H 4.181988 4.544839 4.920315 10.692511 4.576243 42 H 7.113424 6.226753 8.275374 14.906759 7.112724 43 H 6.704635 6.077827 7.445167 14.691809 6.963956 44 H 3.259580 3.955574 4.080086 10.965196 4.116275 45 H 2.520679 4.186070 2.760389 9.208965 3.749307 46 H 5.634809 6.959346 2.985562 9.629297 6.662751 47 H 6.634123 7.914808 3.468622 10.540025 7.738635 48 H 6.076923 6.932239 4.175809 11.318459 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965561 2.519001 1.503242 2.479219 17 C 7.206940 4.782679 4.811624 3.912249 4.669277 18 C 6.669370 4.379715 4.263887 3.667465 4.342959 19 C 10.374400 8.959094 8.918767 8.913597 9.256458 20 C 7.386083 5.359537 5.276006 4.929745 5.473941 21 C 8.379301 6.405329 6.522832 6.142212 6.763199 22 C 9.258765 7.483799 7.588419 7.339771 7.878746 23 C 9.256624 7.670935 7.620010 7.537295 7.927645 24 C 8.367736 6.824747 6.587861 6.593392 6.867897 25 C 7.390107 5.626456 5.332706 5.231832 5.558169 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661327 28 C 4.385311 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081932 4.350877 5.121835 5.093117 30 C 4.351680 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108405 2.562015 3.123684 3.613645 32 H 3.130592 4.456936 5.211550 6.628216 7.627511 33 H 1.081162 2.855929 3.585433 4.860586 5.904305 34 H 4.396954 2.661721 1.921873 2.470146 3.062146 35 H 4.899236 2.735832 2.167490 1.093492 2.153886 36 H 8.125447 5.740508 5.870910 4.948539 5.668873 37 H 8.625058 6.561779 6.816822 6.309122 7.040336 38 H 10.098440 8.346804 8.551272 8.271041 8.857029 39 H 8.614879 7.279943 6.928085 7.069145 7.210615 40 H 6.837018 5.136383 4.614062 4.607225 4.787245 41 H 4.018396 3.823964 2.724617 3.859939 3.813275 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997026 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025732 2.501356 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240626 5.749224 10.281074 6.755798 27 C 4.868264 7.229988 6.544776 10.512212 7.359941 28 C 6.122605 8.522773 7.897450 11.846484 8.739527 29 C 6.573671 8.983918 8.545632 12.897841 9.538791 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527881 6.852948 6.606898 11.479991 7.760443 32 H 6.768060 7.946497 7.060661 8.903991 7.156911 33 H 5.721274 7.616404 7.214047 11.287657 8.079038 34 H 2.423390 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125815 6.264830 9.746595 6.893158 42 H 7.638028 10.050813 9.622204 13.915277 10.609182 43 H 6.515032 8.776668 8.662087 13.614941 9.866107 44 H 3.376791 5.133215 5.001450 9.872554 6.121825 45 H 2.554156 3.920917 3.532022 8.118914 4.475618 46 H 2.763857 4.791740 4.182524 8.565528 5.078158 47 H 2.689344 4.480407 4.393032 9.430190 5.579028 48 H 3.434342 5.703704 5.399233 10.233808 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070179 9.021980 7.912650 6.702645 27 C 8.693307 9.599904 9.351900 8.128962 7.045065 28 C 10.076067 10.982810 10.710408 9.465643 8.406341 29 C 10.839056 11.845449 11.699287 10.509176 9.368524 30 C 10.323052 11.429466 11.446220 10.350779 9.121015 31 C 8.969698 10.100021 10.178277 9.135257 7.873624 32 H 7.940007 8.388800 8.111205 7.339625 6.831262 33 H 9.098670 10.063240 10.119469 9.214475 8.156670 34 H 5.101068 5.995398 5.840152 4.722258 3.528111 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248915 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244147 9.036091 8.656838 7.381833 6.399261 42 H 11.916346 12.911688 12.736609 11.525921 10.407268 43 H 11.054632 12.213249 12.312959 11.263369 10.000966 44 H 7.088634 8.245728 8.555109 7.776993 6.541144 45 H 5.419247 6.517942 6.812293 6.091322 4.901688 46 H 6.433249 7.420239 7.299544 6.144482 4.914639 47 H 6.774069 7.930413 8.086442 7.124082 5.812634 48 H 7.825996 8.928263 8.927685 7.816092 6.534625 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418137 7.181272 7.194999 33 H 3.148047 3.671404 4.080004 4.070446 3.593777 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593927 10.024523 9.210548 37 H 8.335439 9.139998 10.509793 11.159166 10.518706 38 H 10.049592 10.624887 12.010005 12.843266 12.381176 39 H 8.134140 8.165345 9.447628 10.583625 10.567291 40 H 5.881407 6.107214 7.446027 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321368 3.651468 4.732518 5.438066 5.221076 47 H 4.004030 4.723071 5.635211 5.956309 5.402182 48 H 2.662846 3.187461 3.923793 4.232185 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025824 4.972431 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850855 8.751700 8.539426 5.213477 5.205135 37 H 9.141928 8.403171 9.278346 5.631118 6.814875 38 H 11.035666 9.149035 10.906038 7.020032 8.938922 39 H 9.429275 7.385840 9.487564 5.010217 8.078591 40 H 7.113810 6.459296 7.565804 2.740125 5.624283 41 H 3.368893 5.262534 4.235287 3.170663 4.520359 42 H 3.389605 7.961207 4.837421 6.929718 6.060475 43 H 2.135752 7.984410 4.096579 6.552620 4.572642 44 H 2.806451 5.153990 2.676923 3.641785 2.556999 45 H 4.104404 4.599013 3.786425 2.555021 3.024797 46 H 4.246089 7.405783 6.245017 2.639536 3.062179 47 H 4.424393 8.587178 6.821990 3.871029 2.512281 48 H 3.062549 7.870447 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305474 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202834 8.801698 10.082841 7.316280 5.416273 42 H 11.087528 12.242295 13.914810 11.558850 9.475858 43 H 9.723419 11.167097 13.133732 11.532097 9.223465 44 H 6.023881 7.103662 9.055067 8.290382 6.096585 45 H 4.826061 5.525846 7.338631 6.660684 4.587162 46 H 5.803148 6.868302 8.444930 6.372295 4.036953 47 H 5.371112 6.958243 8.858592 7.544055 5.157575 48 H 6.700437 8.105745 9.917376 8.081575 5.697134 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490528 6.393232 6.056355 4.762131 4.403986 47 H 4.891519 6.870276 5.982081 4.903900 4.822649 48 H 3.550613 5.129084 4.542024 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598639741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000005 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000003 0.000000575 0.000000255 2 9 0.000000338 0.000001060 0.000000627 3 9 -0.000000313 0.000000477 -0.000000050 4 8 -0.000000096 0.000000006 -0.000000085 5 7 0.000000597 -0.000000276 0.000000510 6 7 0.000000563 -0.000000436 0.000000209 7 7 0.000001092 -0.000000414 0.000000550 8 7 -0.000000109 -0.000000041 -0.000000095 9 7 -0.000000448 -0.000002032 -0.000001114 10 6 0.000000823 -0.000000680 0.000000296 11 6 0.000000754 -0.000000115 0.000000609 12 6 0.000000506 0.000000244 0.000000356 13 6 0.000000040 0.000000335 0.000000169 14 6 -0.000000160 0.000000586 0.000000117 15 6 -0.000000558 0.000000825 -0.000000076 16 6 -0.000000240 0.000000420 0.000000088 17 6 -0.000000064 0.000000132 -0.000000029 18 6 -0.000000136 -0.000000077 -0.000000152 19 6 -0.000000303 -0.000001764 -0.000000876 20 6 -0.000000212 -0.000000534 -0.000000376 21 6 -0.000000132 -0.000000714 -0.000000398 22 6 -0.000000260 -0.000001077 -0.000000501 23 6 -0.000000315 -0.000001323 -0.000000750 24 6 -0.000000423 -0.000001115 -0.000000857 25 6 -0.000000442 -0.000000701 -0.000000590 26 6 0.000000012 0.000000560 0.000000214 27 6 -0.000000126 0.000000402 0.000000051 28 6 -0.000000180 0.000000656 0.000000101 29 6 -0.000000011 0.000000975 0.000000368 30 6 0.000000130 0.000001125 0.000000570 31 6 0.000000101 0.000000946 0.000000434 32 1 0.000000885 -0.000001033 0.000000239 33 1 0.000000806 0.000000262 0.000000660 34 1 -0.000000134 -0.000000154 -0.000000130 35 1 -0.000000003 0.000000878 0.000000328 36 1 -0.000000030 0.000000132 0.000000009 37 1 0.000000062 -0.000000597 -0.000000190 38 1 -0.000000071 -0.000001269 -0.000000513 39 1 -0.000000559 -0.000001278 -0.000000919 40 1 -0.000000460 -0.000000585 -0.000000557 41 1 -0.000000263 0.000000137 -0.000000121 42 1 -0.000000047 0.000001138 0.000000404 43 1 0.000000252 0.000001400 0.000000720 44 1 0.000000555 0.000000420 0.000000618 45 1 0.000000470 0.000000033 0.000000326 46 1 -0.000000662 0.000000533 -0.000000284 47 1 -0.000000669 0.000000977 -0.000000118 48 1 -0.000000566 0.000000979 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 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 0.000000136 RMS 0.000000034 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= -8.64D-12 DEPred=-3.98D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.10346490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00081 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 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.927440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976599 6.695385 2 9 0 -1.994763 10.815134 2.800211 3 9 0 2.386993 9.360149 -0.036058 4 8 0 1.081035 8.426394 4.479609 5 7 0 1.111823 11.204073 5.090522 6 7 0 2.122454 10.931589 5.940783 7 7 0 2.691259 12.623067 4.552820 8 7 0 -0.489716 7.380870 6.490453 9 7 0 3.765527 4.212405 11.970407 10 6 0 3.042678 11.807292 5.578974 11 6 0 1.467963 12.209512 4.271982 12 6 0 -0.110353 10.433928 5.116189 13 6 0 -0.055258 9.193682 4.184244 14 6 0 -1.352898 8.342841 4.379035 15 6 0 -1.366129 7.118936 3.456149 16 6 0 -1.476024 7.894192 5.808473 17 6 0 -2.183966 7.277346 8.050511 18 6 0 -0.864691 7.031795 7.769185 19 6 0 2.980428 4.692470 11.260118 20 6 0 0.122879 6.437198 8.679384 21 6 0 -0.115388 6.360298 10.059254 22 6 0 0.815462 5.786662 10.908693 23 6 0 2.015181 5.282164 10.387290 24 6 0 2.268705 5.360204 9.011602 25 6 0 1.328071 5.933204 8.170883 26 6 0 0.068977 9.646648 2.734864 27 6 0 1.185375 9.289435 1.978297 28 6 0 1.299918 9.719921 0.665794 29 6 0 0.336113 10.505732 0.054416 30 6 0 -0.782375 10.869075 0.796880 31 6 0 -0.895019 10.438605 2.108457 32 1 0 4.000060 11.862241 6.079880 33 1 0 0.813332 12.606008 3.508331 34 1 0 0.898008 7.979855 5.329452 35 1 0 -2.211514 8.977300 4.142467 36 1 0 -2.733963 7.069987 8.957303 37 1 0 -1.029283 6.766966 10.479606 38 1 0 0.623738 5.734139 11.974939 39 1 0 3.197100 4.969586 8.608864 40 1 0 1.518932 5.987324 7.104954 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459682 10.823448 -0.974740 43 1 0 -1.569165 11.481957 0.371108 44 1 0 -0.941530 11.084423 4.839192 45 1 0 -0.251352 10.109627 6.148703 46 1 0 -0.485232 6.498885 3.638138 47 1 0 -2.260583 6.517140 3.635742 48 1 0 -1.365661 7.427280 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916303 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441371 3.879134 5.595349 2.844234 0.000000 6 N 5.931138 5.179598 6.185631 3.081491 1.348542 7 N 7.626779 5.319687 5.638884 4.495581 2.190270 8 N 2.553703 5.260915 7.401915 2.757512 4.375113 9 N 9.342812 12.683433 13.136012 9.004235 10.161613 10 C 7.211564 5.837955 6.160114 4.060433 2.081023 11 C 6.590682 4.012590 5.246207 3.808518 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712546 3.806221 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930473 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919709 18 C 2.540641 6.346765 8.770205 4.068423 5.337579 19 C 8.183175 11.567609 12.236951 7.970269 9.162782 20 C 3.979680 7.629902 9.467247 4.744794 6.048226 21 C 4.695256 8.721888 10.824801 6.068988 7.046737 22 C 6.069253 9.946376 11.620116 6.954987 7.955331 23 C 6.759236 10.210641 11.198856 6.757182 7.996300 24 C 6.292592 9.301333 9.893113 5.599200 7.131904 25 C 4.977815 7.982393 8.956514 4.461225 6.108802 26 C 5.260866 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922457 2.342249 3.607705 4.795986 4.704846 31 C 5.602152 1.352677 4.066154 3.684582 3.675061 32 H 7.998877 6.913073 6.801996 4.783996 3.123128 33 H 6.772052 3.405006 5.057144 4.299328 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240122 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244468 10.599507 6.036869 6.843445 37 H 4.419114 8.734582 11.356703 6.573211 7.301677 38 H 6.765921 10.809657 12.669690 7.977300 8.806452 39 H 7.118197 9.739935 9.729747 5.786017 7.456268 40 H 4.921996 7.361020 7.945031 3.610160 5.606973 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364167 2.554668 4.507664 5.765397 5.434868 44 H 4.146853 2.310685 6.149817 3.359343 2.072134 45 H 3.494251 3.840524 6.765637 2.719266 2.043480 46 H 4.204417 4.648744 5.471400 2.622319 5.176756 47 H 3.462214 4.386516 6.569990 3.940022 5.954566 48 H 4.608830 3.468040 4.877589 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430681 0.000000 9 N 9.176246 11.265606 7.627330 0.000000 10 C 1.320823 1.357194 5.736010 9.952649 0.000000 11 C 2.201441 1.321496 5.663030 11.335708 2.085602 12 C 2.431676 3.599826 3.369522 10.035442 3.470145 13 C 3.293657 4.409068 2.965407 10.001792 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734103 6.925355 3.169181 10.357335 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029071 8.036069 2.305424 7.756024 7.344843 18 C 5.241610 7.365603 1.377539 6.858436 6.547513 19 C 8.243667 10.390661 6.482214 1.162477 9.104942 20 C 5.630078 7.867025 2.461139 5.389751 6.853880 21 C 6.547246 8.798884 3.730687 4.829850 7.727615 22 C 7.270395 9.521144 4.875022 3.508333 8.343524 23 C 7.190197 9.401435 5.085707 2.591207 8.170248 24 C 6.363305 8.532788 4.248314 3.508909 7.344856 25 C 5.530665 7.726768 2.867740 4.831016 6.645509 26 C 4.018179 4.363531 4.421576 11.335375 4.647606 27 C 4.390453 4.473137 5.177654 11.501116 4.770120 28 C 5.474506 5.047085 6.526914 12.814298 5.615485 29 C 6.166173 5.501405 7.202037 13.905312 6.288107 30 C 5.907764 5.408300 6.683562 13.778330 6.195136 31 C 4.902540 4.858825 5.358722 12.559630 5.424320 32 H 2.100207 2.150286 6.356835 9.657810 1.081900 33 H 3.230216 2.148920 6.155733 12.279037 3.145710 34 H 3.253572 5.037691 1.905908 8.155895 4.394445 35 H 5.082959 6.123496 3.320574 10.941018 6.138318 36 H 6.898995 8.925760 3.349423 7.712842 8.199069 37 H 6.919425 9.124864 4.072020 5.633690 8.124158 38 H 8.103744 10.335367 5.833617 3.490922 9.145645 39 H 6.619592 8.676586 4.888207 3.492335 7.480528 40 H 5.115202 7.205611 2.520764 5.645366 6.206645 41 H 4.182000 4.544831 4.920312 10.692507 4.576247 42 H 7.113436 6.226756 8.275373 14.906754 7.112734 43 H 6.704643 6.077834 7.445167 14.691802 6.963965 44 H 3.259579 3.955577 4.080085 10.965182 4.116276 45 H 2.520676 4.186071 2.760384 9.208951 3.749306 46 H 5.634809 6.959336 2.985569 9.629312 6.662746 47 H 6.634123 7.914804 3.468627 10.540040 7.738632 48 H 6.076926 6.932235 4.175813 11.318471 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206951 4.782690 4.811628 3.912248 4.669273 18 C 6.669368 4.379717 4.263888 3.667465 4.342961 19 C 10.374369 8.959081 8.918761 8.913598 9.256469 20 C 7.386072 5.359533 5.276004 4.929745 5.473946 21 C 8.379309 6.405339 6.522838 6.142214 6.763200 22 C 9.258764 7.483804 7.588423 7.339773 7.878750 23 C 9.256598 7.670924 7.620005 7.537296 7.927654 24 C 8.367689 6.824722 6.587848 6.593391 6.867911 25 C 7.390065 5.626432 5.332693 5.231831 5.558182 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723935 3.582616 2.532694 3.619726 3.661323 28 C 4.385305 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081163 2.855930 3.585425 4.860584 5.904298 34 H 4.396942 2.661719 1.921873 2.470148 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125462 5.740520 5.870914 4.948538 5.668867 37 H 8.625088 6.561804 6.816836 6.309126 7.040333 38 H 10.098451 8.346816 8.551280 8.271043 8.857031 39 H 8.614812 7.279907 6.928065 7.069143 7.210633 40 H 6.836955 5.136345 4.614039 4.607223 4.787264 41 H 4.018385 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997029 5.073686 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068608 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762394 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122605 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214630 7.958928 12.719610 9.088173 31 C 4.527883 6.852952 6.606899 11.479985 7.760442 32 H 6.768055 7.946498 7.060649 8.903939 7.156888 33 H 5.721277 7.616419 7.214048 11.287630 8.079030 34 H 2.423392 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825940 2.737569 2.728297 4.581541 2.162643 38 H 6.862953 5.066144 4.646256 2.673955 3.406733 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779785 4.033570 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050814 9.622204 13.915272 10.609181 43 H 6.515034 8.776672 8.662088 13.614936 9.866106 44 H 3.376797 5.133230 5.001455 9.872542 6.121824 45 H 2.554159 3.920929 3.532024 8.118901 4.475615 46 H 2.763857 4.791736 4.182527 8.565542 5.078165 47 H 2.689343 4.480398 4.393033 9.430203 5.579033 48 H 3.434342 5.703700 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029992 9.070183 9.021976 7.912638 6.702633 27 C 8.693313 9.599908 9.351896 8.128951 7.045053 28 C 10.076073 10.982815 10.710405 9.465632 8.406330 29 C 10.839062 11.845452 11.699283 10.509165 9.368514 30 C 10.323057 11.429470 11.446216 10.350768 9.121005 31 C 8.969704 10.100024 10.178273 9.135246 7.873613 32 H 7.940006 8.388788 8.111161 7.339555 6.831201 33 H 9.098681 10.063242 10.119447 9.214433 8.156633 34 H 5.101074 5.995402 5.840149 4.722246 3.528097 35 H 6.800795 8.069980 8.397428 7.540837 6.166305 36 H 2.928291 4.248914 5.272148 5.287058 4.290786 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244153 9.036095 8.656835 7.381820 6.399249 42 H 11.916352 12.911692 12.736606 11.525911 10.407258 43 H 11.054638 12.213253 12.312956 11.263358 10.000957 44 H 7.088646 8.245734 8.555100 7.776971 6.541124 45 H 5.419258 6.517947 6.812283 6.091297 4.901663 46 H 6.433251 7.420246 7.299557 6.144500 4.914656 47 H 6.774066 7.930415 8.086454 7.124102 5.812652 48 H 7.825998 8.928267 8.927695 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600425 6.418149 7.181284 7.195009 33 H 3.148036 3.671386 4.079986 4.070433 3.593771 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335452 9.140011 10.509806 11.159179 10.518719 38 H 10.049600 10.624895 12.010014 12.843274 12.381184 39 H 8.134122 8.165326 9.447610 10.583607 10.567274 40 H 5.881387 6.107193 7.446008 8.457255 8.301765 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221073 47 H 4.004029 4.723068 5.635207 5.956307 5.402182 48 H 2.662845 3.187458 3.923790 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462255 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431164 5.025813 4.972418 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850859 8.751704 8.539445 5.213480 5.205135 37 H 9.141942 8.403196 9.278379 5.631131 6.814879 38 H 11.035673 9.149038 10.906052 7.020039 8.938923 39 H 9.429258 7.385743 9.487503 5.010198 8.078587 40 H 7.113793 6.459212 7.565748 2.740097 5.624279 41 H 3.368893 5.262541 4.235267 3.170663 4.520358 42 H 3.389605 7.961221 4.837408 6.929718 6.060475 43 H 2.135752 7.984420 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676930 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555020 3.024794 46 H 4.246086 7.405778 6.245004 2.639540 3.062179 47 H 4.424393 8.587175 6.821986 3.871032 2.512282 48 H 3.062547 7.870448 5.725241 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305464 0.000000 38 H 4.707947 2.456670 0.000000 39 H 6.301634 4.959088 4.305484 0.000000 40 H 4.763451 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801711 10.082850 7.316260 5.416249 42 H 11.087529 12.242308 13.914818 11.558833 9.475841 43 H 9.723424 11.167110 13.133740 11.532080 9.223449 44 H 6.023897 7.103689 9.055080 8.290350 6.096553 45 H 4.826075 5.525873 7.338644 6.660648 4.587124 46 H 5.803142 6.868300 8.444933 6.372318 4.036977 47 H 5.371102 6.958232 8.858589 7.544082 5.157604 48 H 6.700431 8.105743 9.917379 8.081592 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986093 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490521 6.393227 6.056352 4.762132 4.403986 47 H 4.891514 6.870274 5.982081 4.903903 4.822649 48 H 3.550610 5.129081 4.542023 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602652202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000003 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 761. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 -0.000000011 0.000000614 0.000000169 2 9 0.000000284 0.000001070 0.000000653 3 9 -0.000000328 0.000000501 -0.000000044 4 8 -0.000000154 -0.000000003 -0.000000105 5 7 0.000000589 0.000000074 0.000000257 6 7 0.000000829 -0.000000698 0.000000413 7 7 0.000000673 -0.000000494 0.000000514 8 7 -0.000000272 0.000000101 -0.000000206 9 7 -0.000000486 -0.000002019 -0.000001151 10 6 0.000000842 -0.000000653 0.000000329 11 6 0.000000965 0.000000066 0.000000471 12 6 0.000000337 0.000000061 0.000000421 13 6 0.000000075 0.000000293 0.000000139 14 6 -0.000000151 0.000000639 0.000000175 15 6 -0.000000525 0.000000753 -0.000000111 16 6 -0.000000021 0.000000389 -0.000000002 17 6 -0.000000080 0.000000196 0.000000045 18 6 -0.000000169 -0.000000201 -0.000000092 19 6 -0.000000311 -0.000001775 -0.000000871 20 6 -0.000000205 -0.000000534 -0.000000315 21 6 -0.000000071 -0.000000728 -0.000000330 22 6 -0.000000126 -0.000001106 -0.000000562 23 6 -0.000000435 -0.000001259 -0.000000793 24 6 -0.000000459 -0.000001133 -0.000000776 25 6 -0.000000330 -0.000000778 -0.000000554 26 6 0.000000030 0.000000572 0.000000234 27 6 -0.000000174 0.000000450 0.000000065 28 6 -0.000000143 0.000000599 0.000000166 29 6 -0.000000043 0.000000993 0.000000345 30 6 0.000000136 0.000001134 0.000000493 31 6 0.000000226 0.000000874 0.000000511 32 1 0.000000879 -0.000001028 0.000000268 33 1 0.000000855 0.000000187 0.000000759 34 1 -0.000000165 -0.000000082 -0.000000172 35 1 -0.000000015 0.000000860 0.000000332 36 1 -0.000000010 0.000000119 0.000000061 37 1 0.000000039 -0.000000546 -0.000000188 38 1 -0.000000052 -0.000001249 -0.000000541 39 1 -0.000000588 -0.000001308 -0.000000916 40 1 -0.000000491 -0.000000606 -0.000000593 41 1 -0.000000249 0.000000160 -0.000000138 42 1 -0.000000046 0.000001139 0.000000405 43 1 0.000000237 0.000001401 0.000000721 44 1 0.000000601 0.000000441 0.000000561 45 1 0.000000456 0.000000023 0.000000384 46 1 -0.000000699 0.000000538 -0.000000299 47 1 -0.000000679 0.000000978 -0.000000116 48 1 -0.000000568 0.000000975 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 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 0.000000221 RMS 0.000000043 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= 6.82D-12 DEPred=-6.93D-12 R=-9.85D-01 Trust test=-9.85D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.33501164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.187605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976617 6.695391 2 9 0 -1.994764 10.815122 2.800206 3 9 0 2.387008 9.360161 -0.036050 4 8 0 1.081042 8.426398 4.479612 5 7 0 1.111812 11.204085 5.090517 6 7 0 2.122453 10.931605 5.940768 7 7 0 2.691225 12.623105 4.552818 8 7 0 -0.489712 7.380865 6.490453 9 7 0 3.765511 4.212364 11.970402 10 6 0 3.042663 11.807324 5.578960 11 6 0 1.467932 12.209538 4.271985 12 6 0 -0.110357 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184245 14 6 0 -1.352891 8.342835 4.379034 15 6 0 -1.366113 7.118927 3.456153 16 6 0 -1.476018 7.894192 5.808473 17 6 0 -2.183958 7.277364 8.050518 18 6 0 -0.864686 7.031800 7.769188 19 6 0 2.980416 4.692438 11.260115 20 6 0 0.122881 6.437196 8.679385 21 6 0 -0.115369 6.360331 10.059260 22 6 0 0.815477 5.786685 10.908698 23 6 0 2.015174 5.282143 10.387288 24 6 0 2.268681 5.360148 9.011595 25 6 0 1.328051 5.933158 8.170878 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185385 9.289441 1.978301 28 6 0 1.299929 9.719926 0.665798 29 6 0 0.336120 10.505731 0.054417 30 6 0 -0.782372 10.869067 0.796877 31 6 0 -0.895016 10.438598 2.108454 32 1 0 4.000048 11.862280 6.079859 33 1 0 0.813290 12.606032 3.508344 34 1 0 0.898014 7.979856 5.329454 35 1 0 -2.211510 8.977289 4.142462 36 1 0 -2.733952 7.070014 8.957312 37 1 0 -1.029246 6.767035 10.479616 38 1 0 0.623766 5.734190 11.974947 39 1 0 3.197059 4.969496 8.608852 40 1 0 1.518899 5.987252 7.104945 41 1 0 1.958314 8.675435 2.423419 42 1 0 0.459690 10.823447 -0.974739 43 1 0 -1.569165 11.481944 0.371103 44 1 0 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6.333822 9.519682 4.973114 5.919699 18 C 2.540641 6.346762 8.770206 4.068423 5.337583 19 C 8.183174 11.567616 12.236957 7.970275 9.162814 20 C 3.979680 7.629903 9.467250 4.744796 6.048239 21 C 4.695257 8.721879 10.824794 6.068979 7.046725 22 C 6.069254 9.946371 11.620110 6.954980 7.955330 23 C 6.759235 10.210646 11.198860 6.757187 7.996327 24 C 6.292590 9.301347 9.893128 5.599218 7.131956 25 C 4.977813 7.982406 8.956529 4.461244 6.108851 26 C 5.260861 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588168 4.075556 1.343042 4.033151 4.670788 29 C 7.835363 3.614983 2.350884 4.945796 5.143122 30 C 6.922451 2.342249 3.607704 4.795986 4.704840 31 C 5.602144 1.352677 4.066154 3.684582 3.675055 32 H 7.998870 6.913064 6.801974 4.784002 3.123128 33 H 6.772024 3.404995 5.057173 4.299349 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240132 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244460 10.599508 6.036866 6.843432 37 H 4.419116 8.734563 11.356687 6.573192 7.301639 38 H 6.765923 10.809647 12.669678 7.977288 8.806436 39 H 7.118194 9.739957 9.729772 5.786046 7.456343 40 H 4.921992 7.361042 7.945057 3.610197 5.607048 41 H 6.555302 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112077 43 H 7.364159 2.554668 4.507664 5.765397 5.434861 44 H 4.146826 2.310686 6.149818 3.359343 2.072133 45 H 3.494233 3.840527 6.765635 2.719264 2.043480 46 H 4.204427 4.648746 5.471410 2.622319 5.176760 47 H 3.462231 4.386515 6.569996 3.940021 5.954567 48 H 4.608840 3.468043 4.877593 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442220 6.430698 0.000000 9 N 9.176291 11.265665 7.627330 0.000000 10 C 1.320823 1.357194 5.736029 9.952710 0.000000 11 C 2.201442 1.321495 5.663043 11.335752 2.085602 12 C 2.431677 3.599826 3.369526 10.035458 3.470145 13 C 3.293654 4.409074 2.965410 10.001800 4.286425 14 C 4.606382 5.891162 2.475591 10.044286 5.723932 15 C 5.734101 6.925362 3.169175 10.357322 6.776775 16 C 4.710878 6.426912 1.304377 8.888129 5.981952 17 C 6.029070 8.036060 2.305424 7.756023 7.344841 18 C 5.241622 7.365612 1.377539 6.858435 6.547526 19 C 8.243710 10.390714 6.482214 1.162477 9.104998 20 C 5.630100 7.867047 2.461139 5.389751 6.853907 21 C 6.547242 8.798876 3.730685 4.829850 7.727612 22 C 7.270400 9.521150 4.875020 3.508333 8.343534 23 C 7.190235 9.401480 5.085707 2.591207 8.170296 24 C 6.363371 8.532865 4.248316 3.508909 7.344937 25 C 5.530727 7.726836 2.867743 4.831016 6.645582 26 C 4.018168 4.363532 4.421578 11.335382 4.647599 27 C 4.390437 4.473143 5.177656 11.501123 4.770111 28 C 5.474488 5.047086 6.526916 12.814304 5.615471 29 C 6.166156 5.501400 7.202038 13.905319 6.288091 30 C 5.907751 5.408291 6.683563 13.778337 6.195121 31 C 4.902530 4.858818 5.358723 12.559638 5.424310 32 H 2.100207 2.150286 6.356856 9.657883 1.081900 33 H 3.230217 2.148920 6.155743 12.279075 3.145710 34 H 3.253579 5.037711 1.905910 8.155901 4.394460 35 H 5.082960 6.123493 3.320575 10.941020 6.138318 36 H 6.898993 8.925746 3.349423 7.712839 8.199064 37 H 6.919393 9.124824 4.072015 5.633691 8.124124 38 H 8.103734 10.335354 5.833614 3.490922 9.145636 39 H 6.619683 8.676695 4.888210 3.492334 7.480640 40 H 5.115292 7.205709 2.520769 5.645366 6.206748 41 H 4.181983 4.544843 4.920316 10.692513 4.576240 42 H 7.113418 6.226749 8.275375 14.906761 7.112717 43 H 6.704631 6.077821 7.445167 14.691810 6.963950 44 H 3.259581 3.955573 4.080085 10.965197 4.116275 45 H 2.520681 4.186070 2.760390 9.208966 3.749308 46 H 5.634808 6.959350 2.985560 9.629294 6.662752 47 H 6.634123 7.914809 3.468621 10.540023 7.738636 48 H 6.076921 6.932240 4.175808 11.318457 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379820 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883172 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965559 2.519000 1.503242 2.479219 17 C 7.206937 4.782676 4.811623 3.912249 4.669279 18 C 6.669371 4.379713 4.263887 3.667465 4.342959 19 C 10.374408 8.959096 8.918768 8.913597 9.256457 20 C 7.386087 5.359537 5.276006 4.929745 5.473940 21 C 8.379297 6.405323 6.522829 6.142211 6.763199 22 C 9.258763 7.483795 7.588417 7.339771 7.878746 23 C 9.256631 7.670936 7.620010 7.537295 7.927643 24 C 8.367750 6.824752 6.587865 6.593392 6.867894 25 C 7.390120 5.626462 5.332710 5.231833 5.558166 26 C 3.299729 2.514494 1.523586 2.534747 2.994849 27 C 3.723947 3.582615 2.532694 3.619727 3.661327 28 C 4.385313 4.722783 3.806957 4.766755 4.653929 29 C 4.687412 5.081932 4.350877 5.121835 5.093118 30 C 4.351678 4.392881 3.848360 4.420316 4.634226 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211549 6.628217 7.627511 33 H 1.081162 2.855929 3.585435 4.860586 5.904308 34 H 4.396959 2.661721 1.921873 2.470146 3.062145 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125444 5.740505 5.870909 4.948539 5.668874 37 H 8.625046 6.561769 6.816816 6.309120 7.040337 38 H 10.098434 8.346798 8.551269 8.271040 8.857030 39 H 8.614900 7.279953 6.928091 7.069146 7.210611 40 H 6.837039 5.136394 4.614070 4.607227 4.787241 41 H 4.018401 3.823964 2.724617 3.859939 3.813276 42 H 5.519594 6.129934 5.434742 6.172663 6.057213 43 H 4.997022 5.073687 4.697672 5.095517 5.347399 44 H 2.719040 1.091203 2.188454 2.810198 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068621 4.220158 2.782994 2.168398 1.092502 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862968 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719458 3.025732 2.501355 3.715885 1.402400 22 C 5.975351 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423809 25 C 4.158054 3.762391 2.485250 3.716595 1.401810 26 C 3.860724 6.240625 5.749224 10.281076 6.755798 27 C 4.868265 7.229988 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983918 8.545632 12.897843 9.538791 30 C 5.869167 8.214626 7.958927 12.719617 9.088174 31 C 4.527881 6.852947 6.606898 11.479992 7.760443 32 H 6.768063 7.946501 7.060667 8.904007 7.156920 33 H 5.721273 7.616399 7.214047 11.287664 8.079040 34 H 2.423391 4.170879 3.155665 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737575 2.728297 4.581541 2.162642 38 H 6.862951 5.066147 4.646256 2.673954 3.406733 39 H 6.183334 5.881610 4.632052 2.674488 3.407300 40 H 3.779786 4.033565 2.685848 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622204 13.915278 10.609183 43 H 6.515032 8.776666 8.662086 13.614942 9.866107 44 H 3.376788 5.133210 5.001447 9.872555 6.121823 45 H 2.554156 3.920915 3.532020 8.118915 4.475617 46 H 2.763857 4.791741 4.182524 8.565526 5.078157 47 H 2.689345 4.480409 4.393032 9.430188 5.579027 48 H 3.434342 5.703705 5.399232 10.233806 6.521395 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029983 9.070177 9.021981 7.912654 6.702649 27 C 8.693305 9.599902 9.351901 8.128966 7.045069 28 C 10.076065 10.982809 10.710409 9.465647 8.406345 29 C 10.839054 11.845447 11.699288 10.509180 9.368527 30 C 10.323049 11.429464 11.446221 10.350783 9.121019 31 C 8.969695 10.100019 10.178277 9.135260 7.873627 32 H 7.940009 8.388804 8.111219 7.339648 6.831282 33 H 9.098665 10.063237 10.119474 9.214487 8.156682 34 H 5.101066 5.995396 5.840153 4.722262 3.528115 35 H 6.800792 8.069978 8.397429 7.540840 6.166309 36 H 2.928296 4.248916 5.272145 5.287052 4.290780 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244146 9.036090 8.656840 7.381837 6.399266 42 H 11.916343 12.911686 12.736611 11.525925 10.407271 43 H 11.054630 12.213247 12.312960 11.263372 10.000969 44 H 7.088627 8.245723 8.555108 7.776997 6.541148 45 H 5.419240 6.517937 6.812293 6.091326 4.901693 46 H 6.433249 7.420239 7.299542 6.144478 4.914635 47 H 6.774071 7.930414 8.086440 7.124077 5.812629 48 H 7.825996 8.928263 8.927684 7.816089 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617055 5.600412 6.418130 7.181264 7.194992 33 H 3.148051 3.671411 4.080011 4.070451 3.593777 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593927 10.024523 9.210547 37 H 8.335433 9.139993 10.509788 11.159161 10.518700 38 H 10.049589 10.624884 12.010002 12.843263 12.381173 39 H 8.134147 8.165352 9.447635 10.583631 10.567297 40 H 5.881414 6.107222 7.446034 8.457279 8.301788 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321370 3.651469 4.732520 5.438067 5.221078 47 H 4.004030 4.723072 5.635212 5.956310 5.402183 48 H 2.662847 3.187461 3.923794 4.232186 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462243 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025827 4.972437 0.000000 35 H 2.829446 7.117593 4.766476 3.474616 0.000000 36 H 7.850854 8.751704 8.539420 5.213477 5.205135 37 H 9.141922 8.403165 9.278333 5.631113 6.814873 38 H 11.035662 9.149035 10.906031 7.020029 8.938921 39 H 9.429281 7.385870 9.487583 5.010223 8.078593 40 H 7.113817 6.459323 7.565823 2.740135 5.624284 41 H 3.368892 5.262529 4.235296 3.170663 4.520359 42 H 3.389605 7.961198 4.837425 6.929718 6.060475 43 H 2.135752 7.984403 4.096577 6.552620 4.572642 44 H 2.806452 5.153990 2.676921 3.641784 2.556998 45 H 4.104405 4.599014 3.786423 2.555020 3.024800 46 H 4.246090 7.405784 6.245021 2.639534 3.062179 47 H 4.424393 8.587179 6.821991 3.871028 2.512281 48 H 3.062550 7.870445 5.725253 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305478 0.000000 38 H 4.707953 2.456671 0.000000 39 H 6.301626 4.959089 4.305484 0.000000 40 H 4.763442 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801694 10.082838 7.316288 5.416281 42 H 11.087527 12.242290 13.914806 11.558857 9.475864 43 H 9.723418 11.167091 13.133729 11.532103 9.223470 44 H 6.023875 7.103650 9.055058 8.290390 6.096594 45 H 4.826058 5.525835 7.338624 6.660692 4.587173 46 H 5.803149 6.868303 8.444930 6.372290 4.036946 47 H 5.371115 6.958247 8.858595 7.544049 5.157567 48 H 6.700438 8.105745 9.917376 8.081572 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529433 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393234 6.056357 4.762130 4.403985 47 H 4.891520 6.870277 5.982081 4.903898 4.822650 48 H 3.550612 5.129085 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597479606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000007 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000024 0.000000570 0.000000276 2 9 0.000000347 0.000001057 0.000000630 3 9 -0.000000312 0.000000475 -0.000000044 4 8 -0.000000068 -0.000000013 -0.000000074 5 7 0.000000587 -0.000000352 0.000000529 6 7 0.000000504 -0.000000373 0.000000194 7 7 0.000001192 -0.000000417 0.000000570 8 7 -0.000000049 -0.000000073 -0.000000090 9 7 -0.000000428 -0.000002047 -0.000001096 10 6 0.000000826 -0.000000664 0.000000263 11 6 0.000000720 -0.000000139 0.000000648 12 6 0.000000530 0.000000266 0.000000345 13 6 0.000000003 0.000000360 0.000000185 14 6 -0.000000149 0.000000588 0.000000101 15 6 -0.000000567 0.000000834 -0.000000067 16 6 -0.000000304 0.000000396 0.000000118 17 6 -0.000000066 0.000000123 -0.000000031 18 6 -0.000000149 -0.000000039 -0.000000172 19 6 -0.000000403 -0.000001693 -0.000000965 20 6 -0.000000202 -0.000000535 -0.000000411 21 6 -0.000000122 -0.000000720 -0.000000371 22 6 -0.000000230 -0.000001103 -0.000000509 23 6 -0.000000272 -0.000001347 -0.000000750 24 6 -0.000000419 -0.000001119 -0.000000782 25 6 -0.000000450 -0.000000694 -0.000000581 26 6 -0.000000001 0.000000554 0.000000230 27 6 -0.000000105 0.000000389 0.000000046 28 6 -0.000000190 0.000000672 0.000000069 29 6 -0.000000009 0.000000967 0.000000382 30 6 0.000000137 0.000001115 0.000000578 31 6 0.000000071 0.000000966 0.000000413 32 1 0.000000889 -0.000001034 0.000000244 33 1 0.000000787 0.000000282 0.000000629 34 1 -0.000000125 -0.000000159 -0.000000131 35 1 -0.000000007 0.000000887 0.000000321 36 1 -0.000000041 0.000000140 -0.000000003 37 1 0.000000057 -0.000000606 -0.000000187 38 1 -0.000000077 -0.000001270 -0.000000523 39 1 -0.000000568 -0.000001266 -0.000000922 40 1 -0.000000450 -0.000000581 -0.000000558 41 1 -0.000000258 0.000000133 -0.000000114 42 1 -0.000000049 0.000001139 0.000000409 43 1 0.000000258 0.000001396 0.000000722 44 1 0.000000559 0.000000429 0.000000623 45 1 0.000000470 0.000000014 0.000000307 46 1 -0.000000656 0.000000531 -0.000000279 47 1 -0.000000667 0.000000980 -0.000000116 48 1 -0.000000566 0.000000982 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 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 0.000000200 RMS 0.000000046 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= -2.64D-11 DEPred=-1.19D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.99608936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 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0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.505150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695386 2 9 0 -1.994764 10.815134 2.800210 3 9 0 2.386992 9.360147 -0.036058 4 8 0 1.081035 8.426394 4.479609 5 7 0 1.111824 11.204074 5.090522 6 7 0 2.122452 10.931591 5.940786 7 7 0 2.691263 12.623064 4.552819 8 7 0 -0.489716 7.380871 6.490454 9 7 0 3.765528 4.212405 11.970406 10 6 0 3.042678 11.807291 5.578975 11 6 0 1.467967 12.209510 4.271980 12 6 0 -0.110354 10.433929 5.116189 13 6 0 -0.055258 9.193683 4.184244 14 6 0 -1.352899 8.342842 4.379036 15 6 0 -1.366130 7.118937 3.456150 16 6 0 -1.476024 7.894194 5.808474 17 6 0 -2.183966 7.277347 8.050512 18 6 0 -0.864691 7.031796 7.769185 19 6 0 2.980429 4.692470 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115390 6.360293 10.059253 22 6 0 0.815460 5.786656 10.908692 23 6 0 2.015182 5.282164 10.387289 24 6 0 2.268707 5.360210 9.011602 25 6 0 1.328073 5.933210 8.170884 26 6 0 0.068976 9.646648 2.734864 27 6 0 1.185374 9.289435 1.978297 28 6 0 1.299917 9.719919 0.665793 29 6 0 0.336113 10.505731 0.054415 30 6 0 -0.782375 10.869073 0.796879 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000060 11.862240 6.079883 33 1 0 0.813338 12.606004 3.508327 34 1 0 0.898008 7.979856 5.329453 35 1 0 -2.211515 8.977301 4.142468 36 1 0 -2.733963 7.069989 8.957303 37 1 0 -1.029287 6.766956 10.479605 38 1 0 0.623733 5.734129 11.974937 39 1 0 3.197104 4.969597 8.608865 40 1 0 1.518937 5.987335 7.104955 41 1 0 1.958300 8.675424 2.423413 42 1 0 0.459681 10.823445 -0.974741 43 1 0 -1.569165 11.481956 0.371107 44 1 0 -0.941529 11.084424 4.839191 45 1 0 -0.251353 10.109629 6.148702 46 1 0 -0.485233 6.498886 3.638138 47 1 0 -2.260584 6.517142 3.635743 48 1 0 -1.365663 7.427281 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441371 3.879135 5.595349 2.844233 0.000000 6 N 5.931136 5.179599 6.185634 3.081492 1.348542 7 N 7.626780 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683433 13.136010 9.004235 10.161613 10 C 7.211563 5.837956 6.160116 4.060433 2.081023 11 C 6.590683 4.012591 5.246205 3.808516 1.344526 12 C 4.083923 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930473 4.262361 17 C 1.713050 6.333830 9.519681 4.973116 5.919709 18 C 2.540641 6.346765 8.770204 4.068423 5.337579 19 C 8.183175 11.567609 12.236950 7.970268 9.162782 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721890 10.824802 6.068990 7.046741 22 C 6.069253 9.946378 11.620116 6.954988 7.955335 23 C 6.759236 10.210641 11.198855 6.757181 7.996300 24 C 6.292592 9.301332 9.893110 5.599198 7.131900 25 C 4.977815 7.982391 8.956511 4.461223 6.108797 26 C 5.260867 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913074 6.801999 4.783996 3.123128 33 H 6.772054 3.405008 5.057138 4.299325 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734587 11.356706 6.573214 7.301684 38 H 6.765921 10.809661 12.669691 7.977303 8.806458 39 H 7.118197 9.739932 9.729743 5.786013 7.456261 40 H 4.921996 7.361017 7.945027 3.610154 5.606964 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146855 2.310685 6.149816 3.359343 2.072135 45 H 3.494251 3.840523 6.765637 2.719266 2.043479 46 H 4.204417 4.648743 5.471399 2.622320 5.176756 47 H 3.462213 4.386516 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430680 0.000000 9 N 9.176245 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952647 0.000000 11 C 2.201441 1.321496 5.663029 11.335707 2.085602 12 C 2.431676 3.599827 3.369522 10.035443 3.470145 13 C 3.293658 4.409068 2.965408 10.001792 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710873 6.426909 1.304377 8.888129 5.981946 17 C 6.029070 8.036069 2.305424 7.756025 7.344842 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243667 10.390659 6.482214 1.162477 9.104940 20 C 5.630078 7.867024 2.461139 5.389752 6.853879 21 C 6.547250 8.798888 3.730688 4.829850 7.727618 22 C 7.270398 9.521147 4.875022 3.508333 8.343527 23 C 7.190197 9.401433 5.085707 2.591207 8.170246 24 C 6.363300 8.532781 4.248313 3.508909 7.344849 25 C 5.530659 7.726761 2.867739 4.831016 6.645502 26 C 4.018181 4.363531 4.421576 11.335375 4.647608 27 C 4.390456 4.473136 5.177654 11.501115 4.770122 28 C 5.474509 5.047084 6.526913 12.814297 5.615487 29 C 6.166176 5.501406 7.202037 13.905311 6.288110 30 C 5.907767 5.408302 6.683562 13.778329 6.195138 31 C 4.902542 4.858826 5.358722 12.559630 5.424322 32 H 2.100207 2.150286 6.356833 9.657807 1.081900 33 H 3.230217 2.148920 6.155733 12.279036 3.145710 34 H 3.253572 5.037689 1.905907 8.155894 4.394444 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898994 8.925761 3.349424 7.712843 8.199068 37 H 6.919431 9.124872 4.072022 5.633690 8.124165 38 H 8.103749 10.335374 5.833617 3.490922 9.145651 39 H 6.619584 8.676575 4.888206 3.492335 7.480517 40 H 5.115192 7.205599 2.520763 5.645366 6.206633 41 H 4.182002 4.544829 4.920312 10.692505 4.576248 42 H 7.113439 6.226757 8.275373 14.906753 7.112737 43 H 6.704645 6.077836 7.445167 14.691802 6.963967 44 H 3.259578 3.955578 4.080087 10.965184 4.116276 45 H 2.520675 4.186071 2.760385 9.208953 3.749305 46 H 5.634810 6.959334 2.985569 9.629311 6.662745 47 H 6.634123 7.914803 3.468627 10.540040 7.738632 48 H 6.076928 6.932234 4.175813 11.318471 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811628 3.912248 4.669272 18 C 6.669368 4.379718 4.263888 3.667465 4.342960 19 C 10.374368 8.959082 8.918761 8.913598 9.256469 20 C 7.386072 5.359535 5.276004 4.929745 5.473946 21 C 8.379314 6.405344 6.522841 6.142215 6.763199 22 C 9.258768 7.483808 7.588425 7.339774 7.878749 23 C 9.256597 7.670925 7.620005 7.537296 7.927654 24 C 8.367683 6.824720 6.587846 6.593390 6.867911 25 C 7.390059 5.626429 5.332691 5.231830 5.558182 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687409 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634223 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396940 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668867 37 H 8.625097 6.561811 6.816840 6.309127 7.040332 38 H 10.098458 8.346822 8.551283 8.271044 8.857030 39 H 8.614803 7.279903 6.928061 7.069141 7.210633 40 H 6.836945 5.136339 4.614034 4.607221 4.787265 41 H 4.018382 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359939 28 C 6.122605 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214630 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479985 7.760442 32 H 6.768054 7.946497 7.060647 8.903936 7.156886 33 H 5.721277 7.616421 7.214049 11.287629 8.079030 34 H 2.423391 4.170880 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825941 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033571 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915272 10.609181 43 H 6.515034 8.776672 8.662088 13.614936 9.866106 44 H 3.376798 5.133232 5.001457 9.872544 6.121826 45 H 2.554159 3.920930 3.532025 8.118903 4.475616 46 H 2.763857 4.791736 4.182527 8.565542 5.078165 47 H 2.689343 4.480398 4.393032 9.430203 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029994 9.070185 9.021976 7.912636 6.702631 27 C 8.693314 9.599909 9.351895 8.128948 7.045051 28 C 10.076074 10.982815 10.710404 9.465629 8.406328 29 C 10.839064 11.845454 11.699283 10.509163 9.368511 30 C 10.323059 11.429472 11.446216 10.350766 9.121003 31 C 8.969706 10.100026 10.178273 9.135244 7.873611 32 H 7.940009 8.388790 8.111159 7.339547 6.831193 33 H 9.098686 10.063247 10.119447 9.214428 8.156628 34 H 5.101076 5.995403 5.840148 4.722244 3.528094 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287060 4.290787 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244154 9.036096 8.656834 7.381817 6.399246 42 H 11.916353 12.911693 12.736605 11.525909 10.407255 43 H 11.054641 12.213255 12.312956 11.263356 10.000955 44 H 7.088651 8.245739 8.555101 7.776970 6.541123 45 H 5.419263 6.517951 6.812284 6.091295 4.901661 46 H 6.433250 7.420244 7.299556 6.144500 4.914657 47 H 6.774064 7.930413 8.086453 7.124102 5.812653 48 H 7.825997 8.928267 8.927694 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600428 6.418152 7.181288 7.195012 33 H 3.148033 3.671381 4.079981 4.070430 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335456 9.140014 10.509809 11.159182 10.518723 38 H 10.049603 10.624898 12.010016 12.843277 12.381187 39 H 8.134118 8.165322 9.447606 10.583603 10.567270 40 H 5.881382 6.107188 7.446003 8.457251 8.301761 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221072 47 H 4.004028 4.723067 5.635207 5.956307 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025812 4.972416 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539447 5.213479 5.205135 37 H 9.141946 8.403203 9.278388 5.631133 6.814881 38 H 11.035676 9.149043 10.906059 7.020041 8.938924 39 H 9.429254 7.385731 9.487495 5.010194 8.078586 40 H 7.113789 6.459200 7.565738 2.740092 5.624278 41 H 3.368893 5.262543 4.235262 3.170663 4.520358 42 H 3.389605 7.961225 4.837405 6.929718 6.060476 43 H 2.135752 7.984423 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676932 3.641785 2.557002 45 H 4.104403 4.599011 3.786429 2.555021 3.024794 46 H 4.246085 7.405778 6.245001 2.639540 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062546 7.870449 5.725239 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763453 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801713 10.082851 7.316256 5.416244 42 H 11.087529 12.242311 13.914820 11.558829 9.475837 43 H 9.723424 11.167114 13.133743 11.532077 9.223446 44 H 6.023899 7.103697 9.055086 8.290346 6.096548 45 H 4.826075 5.525881 7.338650 6.660645 4.587118 46 H 5.803142 6.868298 8.444932 6.372319 4.036979 47 H 5.371101 6.958229 8.858586 7.544084 5.157607 48 H 6.700431 8.105742 9.917378 8.081592 5.697151 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393226 6.056351 4.762132 4.403986 47 H 4.891514 6.870274 5.982081 4.903903 4.822648 48 H 3.550610 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602827151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000011 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000127 0.000000633 0.000000164 2 9 0.000000284 0.000001072 0.000000652 3 9 -0.000000335 0.000000501 -0.000000044 4 8 -0.000000185 0.000000011 -0.000000107 5 7 0.000000765 0.000000111 0.000000346 6 7 0.000000726 -0.000000663 0.000000260 7 7 0.000000698 -0.000000346 0.000000397 8 7 -0.000000328 0.000000087 -0.000000068 9 7 -0.000000463 -0.000002030 -0.000001130 10 6 0.000000798 -0.000000834 0.000000501 11 6 0.000000799 -0.000000070 0.000000484 12 6 0.000000403 0.000000118 0.000000442 13 6 0.000000119 0.000000316 0.000000155 14 6 -0.000000144 0.000000638 0.000000125 15 6 -0.000000512 0.000000731 -0.000000122 16 6 0.000000096 0.000000371 0.000000039 17 6 0.000000007 0.000000173 0.000000059 18 6 -0.000000130 -0.000000196 -0.000000215 19 6 -0.000000349 -0.000001760 -0.000000903 20 6 -0.000000228 -0.000000527 -0.000000302 21 6 -0.000000068 -0.000000723 -0.000000388 22 6 -0.000000126 -0.000001101 -0.000000555 23 6 -0.000000413 -0.000001265 -0.000000767 24 6 -0.000000469 -0.000001126 -0.000000803 25 6 -0.000000355 -0.000000773 -0.000000537 26 6 0.000000026 0.000000565 0.000000234 27 6 -0.000000174 0.000000450 0.000000061 28 6 -0.000000134 0.000000592 0.000000172 29 6 -0.000000053 0.000001000 0.000000346 30 6 0.000000140 0.000001136 0.000000487 31 6 0.000000232 0.000000874 0.000000508 32 1 0.000000926 -0.000001006 0.000000271 33 1 0.000000877 0.000000197 0.000000757 34 1 -0.000000182 -0.000000074 -0.000000175 35 1 -0.000000032 0.000000868 0.000000331 36 1 -0.000000011 0.000000116 0.000000059 37 1 0.000000036 -0.000000553 -0.000000187 38 1 -0.000000054 -0.000001257 -0.000000539 39 1 -0.000000583 -0.000001300 -0.000000911 40 1 -0.000000491 -0.000000604 -0.000000574 41 1 -0.000000254 0.000000161 -0.000000143 42 1 -0.000000044 0.000001139 0.000000404 43 1 0.000000238 0.000001403 0.000000723 44 1 0.000000592 0.000000423 0.000000555 45 1 0.000000449 0.000000028 0.000000368 46 1 -0.000000706 0.000000543 -0.000000298 47 1 -0.000000690 0.000000974 -0.000000113 48 1 -0.000000569 0.000000977 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 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 0.000000200 RMS 0.000000039 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 6.28D-11 DEPred=-1.51D-11 R=-4.17D+00 Trust test=-4.17D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.31216158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57679 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60481 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 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0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.710186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976611 6.695389 2 9 0 -1.994764 10.815126 2.800208 3 9 0 2.387002 9.360157 -0.036053 4 8 0 1.081040 8.426397 4.479611 5 7 0 1.111816 11.204082 5.090518 6 7 0 2.122454 10.931600 5.940772 7 7 0 2.691236 12.623094 4.552817 8 7 0 -0.489713 7.380867 6.490453 9 7 0 3.765515 4.212376 11.970404 10 6 0 3.042668 11.807314 5.578963 11 6 0 1.467942 12.209530 4.271983 12 6 0 -0.110355 10.433928 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366118 7.118930 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183960 7.277358 8.050515 18 6 0 -0.864688 7.031798 7.769187 19 6 0 2.980419 4.692447 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115376 6.360319 10.059258 22 6 0 0.815471 5.786676 10.908697 23 6 0 2.015176 5.282149 10.387289 24 6 0 2.268689 5.360167 9.011598 25 6 0 1.328058 5.933173 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978300 28 6 0 1.299925 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869070 0.796878 31 6 0 -0.895017 10.438601 2.108455 32 1 0 4.000053 11.862268 6.079864 33 1 0 0.813303 12.606025 3.508340 34 1 0 0.898012 7.979856 5.329454 35 1 0 -2.211511 8.977293 4.142464 36 1 0 -2.733955 7.070005 8.957309 37 1 0 -1.029259 6.767011 10.479613 38 1 0 0.623755 5.734171 11.974945 39 1 0 3.197073 4.969526 8.608857 40 1 0 1.518911 5.987277 7.104949 41 1 0 1.958309 8.675432 2.423416 42 1 0 0.459686 10.823447 -0.974740 43 1 0 -1.569165 11.481949 0.371105 44 1 0 -0.941536 11.084417 4.839193 45 1 0 -0.251351 10.109627 6.148703 46 1 0 -0.485221 6.498881 3.638144 47 1 0 -2.260572 6.517133 3.635743 48 1 0 -1.365648 7.427272 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916295 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441360 3.879130 5.595346 2.844238 0.000000 6 N 5.931133 5.179593 6.185617 3.081489 1.348542 7 N 7.626767 5.319678 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375121 9 N 9.342812 12.683439 13.136018 9.004241 10.161639 10 C 7.211557 5.837948 6.160105 4.060438 2.081023 11 C 6.590667 4.012582 5.246216 3.808530 1.344526 12 C 4.083910 3.009996 5.825408 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712553 3.806222 5.595043 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333824 9.519682 4.973115 5.919703 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567614 12.236957 7.970274 9.162806 20 C 3.979680 7.629903 9.467250 4.744796 6.048236 21 C 4.695256 8.721882 10.824797 6.068983 7.046731 22 C 6.069253 9.946373 11.620113 6.954984 7.955332 23 C 6.759236 10.210645 11.198861 6.757186 7.996320 24 C 6.292591 9.301343 9.893125 5.599213 7.131940 25 C 4.977814 7.982402 8.956525 4.461239 6.108835 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602146 1.352677 4.066154 3.684582 3.675057 32 H 7.998873 6.913066 6.801981 4.784000 3.123128 33 H 6.772033 3.404998 5.057165 4.299343 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240129 35 H 2.843547 2.286102 6.225183 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843437 37 H 4.419115 8.734569 11.356693 6.573199 7.301654 38 H 6.765922 10.809651 12.669684 7.977294 8.806444 39 H 7.118195 9.739950 9.729765 5.786037 7.456319 40 H 4.921993 7.361035 7.945050 3.610185 5.607023 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765398 5.434863 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494239 3.840526 6.765636 2.719264 2.043480 46 H 4.204424 4.648745 5.471406 2.622319 5.176759 47 H 3.462225 4.386516 6.569993 3.940021 5.954566 48 H 4.608837 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176279 11.265649 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952694 0.000000 11 C 2.201441 1.321495 5.663039 11.335740 2.085602 12 C 2.431677 3.599826 3.369524 10.035454 3.470145 13 C 3.293655 4.409072 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925360 3.169177 10.357326 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036064 2.305424 7.756023 7.344843 18 C 5.241619 7.365610 1.377539 6.858436 6.547523 19 C 8.243699 10.390700 6.482214 1.162477 9.104982 20 C 5.630095 7.867041 2.461139 5.389751 6.853900 21 C 6.547246 8.798881 3.730686 4.829850 7.727615 22 C 7.270401 9.521150 4.875021 3.508333 8.343533 23 C 7.190225 9.401468 5.085707 2.591207 8.170283 24 C 6.363351 8.532841 4.248315 3.508909 7.344912 25 C 5.530707 7.726815 2.867742 4.831016 6.645559 26 C 4.018171 4.363532 4.421578 11.335381 4.647601 27 C 4.390442 4.473141 5.177656 11.501122 4.770114 28 C 5.474494 5.047086 6.526915 12.814304 5.615475 29 C 6.166161 5.501402 7.202038 13.905318 6.288096 30 C 5.907755 5.408294 6.683563 13.778336 6.195125 31 C 4.902533 4.858819 5.358723 12.559636 5.424312 32 H 2.100207 2.150286 6.356850 9.657863 1.081900 33 H 3.230217 2.148920 6.155740 12.279065 3.145710 34 H 3.253576 5.037705 1.905909 8.155900 4.394455 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.898995 8.925752 3.349423 7.712840 8.199067 37 H 6.919406 9.124839 4.072017 5.633691 8.124138 38 H 8.103741 10.335362 5.833615 3.490922 9.145643 39 H 6.619654 8.676660 4.888209 3.492334 7.480604 40 H 5.115262 7.205677 2.520767 5.645366 6.206714 41 H 4.181988 4.544840 4.920315 10.692513 4.576242 42 H 7.113424 6.226752 8.275375 14.906761 7.112722 43 H 6.704634 6.077824 7.445167 14.691809 6.963954 44 H 3.259580 3.955574 4.080085 10.965193 4.116275 45 H 2.520679 4.186070 2.760388 9.208962 3.749307 46 H 5.634808 6.959345 2.985563 9.629300 6.662750 47 H 6.634123 7.914808 3.468623 10.540028 7.738635 48 H 6.076922 6.932238 4.175810 11.318462 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669276 18 C 6.669371 4.379715 4.263888 3.667465 4.342959 19 C 10.374398 8.959092 8.918766 8.913598 9.256461 20 C 7.386083 5.359536 5.276006 4.929745 5.473942 21 C 8.379303 6.405329 6.522833 6.142212 6.763199 22 C 9.258766 7.483799 7.588420 7.339772 7.878747 23 C 9.256622 7.670933 7.620009 7.537295 7.927646 24 C 8.367731 6.824743 6.587860 6.593392 6.867900 25 C 7.390103 5.626452 5.332705 5.231832 5.558171 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396954 2.661720 1.921873 2.470146 3.062146 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125450 5.740510 5.870911 4.948538 5.668871 37 H 8.625062 6.561782 6.816823 6.309122 7.040335 38 H 10.098442 8.346805 8.551274 8.271041 8.857030 39 H 8.614873 7.279938 6.928083 7.069145 7.210619 40 H 6.837011 5.136378 4.614060 4.607226 4.787249 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983918 8.545633 12.897842 9.538791 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606898 11.479991 7.760443 32 H 6.768060 7.946501 7.060662 8.903988 7.156911 33 H 5.721274 7.616406 7.214047 11.287655 8.079037 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673955 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133217 5.001449 9.872552 6.121823 45 H 2.554157 3.920920 3.532022 8.118911 4.475617 46 H 2.763857 4.791739 4.182525 8.565531 5.078159 47 H 2.689344 4.480405 4.393032 9.430192 5.579028 48 H 3.434342 5.703703 5.399233 10.233811 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070180 9.021981 7.912649 6.702644 27 C 8.693308 9.599905 9.351901 8.128962 7.045065 28 C 10.076068 10.982812 10.710409 9.465643 8.406341 29 C 10.839057 11.845450 11.699287 10.509176 9.368524 30 C 10.323052 11.429467 11.446220 10.350779 9.121015 31 C 8.969698 10.100021 10.178276 9.135256 7.873623 32 H 7.940011 8.388803 8.111203 7.339619 6.831257 33 H 9.098671 10.063241 10.119467 9.214471 8.156667 34 H 5.101069 5.995399 5.840153 4.722258 3.528110 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248914 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244149 9.036093 8.656840 7.381833 6.399261 42 H 11.916347 12.911689 12.736610 11.525922 10.407268 43 H 11.054633 12.213250 12.312959 11.263368 10.000965 44 H 7.088634 8.245727 8.555106 7.776989 6.541140 45 H 5.419247 6.517941 6.812290 6.091317 4.901683 46 H 6.433249 7.420241 7.299547 6.144485 4.914642 47 H 6.774068 7.930414 8.086444 7.124085 5.812637 48 H 7.825996 8.928264 8.927687 7.816095 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181270 7.194997 33 H 3.148047 3.671404 4.080004 4.070446 3.593775 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306242 9.593928 10.024523 9.210549 37 H 8.335440 9.140000 10.509795 11.159167 10.518707 38 H 10.049593 10.624889 12.010007 12.843268 12.381177 39 H 8.134139 8.165345 9.447628 10.583624 10.567291 40 H 5.881405 6.107213 7.446026 8.457272 8.301781 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025823 4.972431 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751706 8.539428 5.213478 5.205135 37 H 9.141929 8.403179 9.278350 5.631120 6.814875 38 H 11.035667 9.149040 10.906040 7.020033 8.938922 39 H 9.429274 7.385830 9.487558 5.010215 8.078591 40 H 7.113809 6.459287 7.565799 2.740123 5.624283 41 H 3.368892 5.262533 4.235288 3.170663 4.520359 42 H 3.389605 7.961205 4.837420 6.929718 6.060475 43 H 2.135752 7.984408 4.096577 6.552620 4.572642 44 H 2.806452 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024798 46 H 4.246089 7.405782 6.245016 2.639536 3.062179 47 H 4.424393 8.587178 6.821990 3.871029 2.512281 48 H 3.062549 7.870446 5.725249 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801701 10.082844 7.316280 5.416271 42 H 11.087528 12.242297 13.914811 11.558850 9.475857 43 H 9.723420 11.167098 13.133733 11.532096 9.223464 44 H 6.023883 7.103663 9.055066 8.290377 6.096580 45 H 4.826064 5.525849 7.338632 6.660677 4.587156 46 H 5.803146 6.868301 8.444931 6.372300 4.036957 47 H 5.371110 6.958241 8.858592 7.544060 5.157579 48 H 6.700435 8.105744 9.917377 8.081579 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598530700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000029 0.000000570 0.000000261 2 9 0.000000333 0.000001063 0.000000634 3 9 -0.000000310 0.000000480 -0.000000049 4 8 -0.000000072 -0.000000028 -0.000000082 5 7 0.000000539 -0.000000362 0.000000519 6 7 0.000000530 -0.000000373 0.000000177 7 7 0.000001201 -0.000000433 0.000000613 8 7 -0.000000139 -0.000000024 -0.000000189 9 7 -0.000000445 -0.000002035 -0.000001113 10 6 0.000000860 -0.000000620 0.000000248 11 6 0.000000757 -0.000000128 0.000000658 12 6 0.000000491 0.000000245 0.000000363 13 6 -0.000000026 0.000000352 0.000000152 14 6 -0.000000158 0.000000627 0.000000121 15 6 -0.000000558 0.000000826 -0.000000065 16 6 -0.000000182 0.000000361 0.000000083 17 6 -0.000000125 0.000000131 0.000000013 18 6 -0.000000146 -0.000000037 -0.000000163 19 6 -0.000000426 -0.000001686 -0.000000981 20 6 -0.000000196 -0.000000545 -0.000000380 21 6 -0.000000121 -0.000000728 -0.000000331 22 6 -0.000000173 -0.000001128 -0.000000536 23 6 -0.000000274 -0.000001349 -0.000000734 24 6 -0.000000426 -0.000001127 -0.000000728 25 6 -0.000000410 -0.000000710 -0.000000588 26 6 0.000000005 0.000000558 0.000000232 27 6 -0.000000134 0.000000403 0.000000062 28 6 -0.000000181 0.000000653 0.000000097 29 6 -0.000000010 0.000000976 0.000000368 30 6 0.000000131 0.000001119 0.000000565 31 6 0.000000112 0.000000929 0.000000445 32 1 0.000000859 -0.000001029 0.000000228 33 1 0.000000784 0.000000276 0.000000628 34 1 -0.000000110 -0.000000155 -0.000000133 35 1 -0.000000005 0.000000876 0.000000325 36 1 -0.000000033 0.000000137 0.000000010 37 1 0.000000051 -0.000000592 -0.000000187 38 1 -0.000000077 -0.000001262 -0.000000532 39 1 -0.000000577 -0.000001269 -0.000000926 40 1 -0.000000459 -0.000000580 -0.000000577 41 1 -0.000000249 0.000000137 -0.000000120 42 1 -0.000000047 0.000001139 0.000000407 43 1 0.000000252 0.000001398 0.000000721 44 1 0.000000567 0.000000435 0.000000607 45 1 0.000000465 0.000000014 0.000000321 46 1 -0.000000663 0.000000530 -0.000000283 47 1 -0.000000669 0.000000981 -0.000000114 48 1 -0.000000565 0.000000983 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 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 0.000000203 RMS 0.000000037 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= -1.55D-11 DEPred=-7.71D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.28934124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.313142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695386 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386992 9.360146 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111824 11.204074 5.090522 6 7 0 2.122452 10.931591 5.940786 7 7 0 2.691263 12.623064 4.552819 8 7 0 -0.489716 7.380872 6.490454 9 7 0 3.765528 4.212404 11.970406 10 6 0 3.042679 11.807291 5.578976 11 6 0 1.467968 12.209510 4.271979 12 6 0 -0.110353 10.433929 5.116188 13 6 0 -0.055258 9.193683 4.184244 14 6 0 -1.352899 8.342842 4.379036 15 6 0 -1.366130 7.118937 3.456151 16 6 0 -1.476024 7.894194 5.808474 17 6 0 -2.183966 7.277346 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692470 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115391 6.360291 10.059253 22 6 0 0.815459 5.786654 10.908692 23 6 0 2.015182 5.282164 10.387289 24 6 0 2.268708 5.360212 9.011603 25 6 0 1.328074 5.933212 8.170884 26 6 0 0.068976 9.646648 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719919 0.665793 29 6 0 0.336112 10.505730 0.054415 30 6 0 -0.782375 10.869073 0.796878 31 6 0 -0.895019 10.438604 2.108456 32 1 0 4.000060 11.862240 6.079884 33 1 0 0.813339 12.606004 3.508326 34 1 0 0.898008 7.979856 5.329453 35 1 0 -2.211515 8.977301 4.142468 36 1 0 -2.733963 7.069988 8.957303 37 1 0 -1.029289 6.766952 10.479605 38 1 0 0.623732 5.734125 11.974937 39 1 0 3.197106 4.969600 8.608865 40 1 0 1.518938 5.987338 7.104956 41 1 0 1.958300 8.675424 2.423413 42 1 0 0.459681 10.823445 -0.974741 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941529 11.084425 4.839191 45 1 0 -0.251354 10.109629 6.148702 46 1 0 -0.485234 6.498886 3.638139 47 1 0 -2.260585 6.517142 3.635744 48 1 0 -1.365663 7.427281 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792563 0.000000 5 N 5.441371 3.879135 5.595350 2.844233 0.000000 6 N 5.931136 5.179599 6.185635 3.081492 1.348542 7 N 7.626780 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683434 13.136010 9.004235 10.161613 10 C 7.211563 5.837957 6.160117 4.060433 2.081023 11 C 6.590684 4.012592 5.246205 3.808515 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930473 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919710 18 C 2.540641 6.346765 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236950 7.970269 9.162782 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721891 10.824803 6.068991 7.046743 22 C 6.069253 9.946379 11.620117 6.954989 7.955337 23 C 6.759236 10.210642 11.198855 6.757182 7.996301 24 C 6.292592 9.301332 9.893110 5.599197 7.131899 25 C 4.977815 7.982391 8.956511 4.461222 6.108796 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802000 4.783996 3.123128 33 H 6.772055 3.405008 5.057137 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244469 10.599507 6.036869 6.843445 37 H 4.419114 8.734588 11.356707 6.573216 7.301687 38 H 6.765921 10.809662 12.669692 7.977304 8.806460 39 H 7.118197 9.739931 9.729742 5.786013 7.456259 40 H 4.921996 7.361016 7.945025 3.610153 5.606962 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146856 2.310685 6.149816 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719266 2.043479 46 H 4.204417 4.648743 5.471399 2.622320 5.176756 47 H 3.462213 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430679 0.000000 9 N 9.176245 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952647 0.000000 11 C 2.201441 1.321496 5.663029 11.335707 2.085602 12 C 2.431676 3.599827 3.369522 10.035443 3.470145 13 C 3.293658 4.409068 2.965408 10.001793 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241609 7.365603 1.377539 6.858436 6.547512 19 C 8.243667 10.390659 6.482214 1.162477 9.104940 20 C 5.630077 7.867024 2.461139 5.389752 6.853878 21 C 6.547251 8.798889 3.730688 4.829850 7.727619 22 C 7.270399 9.521148 4.875022 3.508333 8.343528 23 C 7.190197 9.401433 5.085707 2.591207 8.170246 24 C 6.363299 8.532779 4.248313 3.508909 7.344847 25 C 5.530657 7.726759 2.867739 4.831016 6.645500 26 C 4.018181 4.363531 4.421576 11.335375 4.647608 27 C 4.390457 4.473136 5.177654 11.501116 4.770122 28 C 5.474510 5.047085 6.526913 12.814297 5.615488 29 C 6.166176 5.501407 7.202037 13.905311 6.288111 30 C 5.907767 5.408303 6.683562 13.778330 6.195139 31 C 4.902543 4.858827 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356833 9.657807 1.081900 33 H 3.230216 2.148920 6.155733 12.279036 3.145710 34 H 3.253572 5.037688 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898994 8.925761 3.349424 7.712843 8.199068 37 H 6.919434 9.124875 4.072022 5.633690 8.124168 38 H 8.103752 10.335376 5.833618 3.490922 9.145653 39 H 6.619582 8.676572 4.888206 3.492335 7.480514 40 H 5.115189 7.205595 2.520762 5.645366 6.206629 41 H 4.182003 4.544829 4.920312 10.692506 4.576248 42 H 7.113440 6.226758 8.275373 14.906754 7.112738 43 H 6.704646 6.077837 7.445167 14.691803 6.963968 44 H 3.259578 3.955578 4.080087 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208954 3.749305 46 H 5.634810 6.959334 2.985569 9.629312 6.662746 47 H 6.634123 7.914803 3.468627 10.540040 7.738632 48 H 6.076928 6.932234 4.175813 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782692 4.811629 3.912248 4.669272 18 C 6.669368 4.379718 4.263888 3.667465 4.342960 19 C 10.374368 8.959082 8.918761 8.913598 9.256469 20 C 7.386072 5.359535 5.276004 4.929745 5.473946 21 C 8.379315 6.405345 6.522841 6.142215 6.763199 22 C 9.258769 7.483809 7.588425 7.339774 7.878749 23 C 9.256597 7.670925 7.620005 7.537296 7.927654 24 C 8.367682 6.824719 6.587846 6.593390 6.867912 25 C 7.390057 5.626429 5.332690 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396939 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625099 6.561814 6.816841 6.309128 7.040331 38 H 10.098460 8.346824 8.551284 8.271045 8.857030 39 H 8.614801 7.279902 6.928061 7.069141 7.210634 40 H 6.836942 5.136337 4.614033 4.607221 4.787266 41 H 4.018381 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073687 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359939 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214630 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768054 7.946496 7.060647 8.903936 7.156885 33 H 5.721278 7.616422 7.214049 11.287629 8.079030 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746590 6.893156 42 H 7.638028 10.050815 9.622204 13.915272 10.609181 43 H 6.515034 8.776672 8.662088 13.614936 9.866107 44 H 3.376799 5.133233 5.001457 9.872545 6.121827 45 H 2.554159 3.920931 3.532026 8.118904 4.475617 46 H 2.763857 4.791736 4.182527 8.565542 5.078165 47 H 2.689343 4.480397 4.393032 9.430203 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070185 9.021976 7.912636 6.702631 27 C 8.693315 9.599910 9.351896 8.128948 7.045050 28 C 10.076075 10.982816 10.710404 9.465629 8.406327 29 C 10.839064 11.845454 11.699283 10.509163 9.368511 30 C 10.323060 11.429472 11.446216 10.350766 9.121003 31 C 8.969707 10.100027 10.178273 9.135244 7.873611 32 H 7.940010 8.388791 8.111158 7.339545 6.831191 33 H 9.098688 10.063248 10.119447 9.214427 8.156627 34 H 5.101076 5.995404 5.840149 4.722244 3.528094 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244155 9.036096 8.656834 7.381817 6.399245 42 H 11.916354 12.911694 12.736606 11.525908 10.407255 43 H 11.054641 12.213255 12.312956 11.263356 10.000954 44 H 7.088653 8.245740 8.555102 7.776970 6.541122 45 H 5.419265 6.517953 6.812285 6.091295 4.901661 46 H 6.433250 7.420244 7.299557 6.144501 4.914658 47 H 6.774064 7.930412 8.086453 7.124103 5.812654 48 H 7.825997 8.928267 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418153 7.181289 7.195013 33 H 3.148033 3.671380 4.079981 4.070430 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335457 9.140016 10.509810 11.159183 10.518724 38 H 10.049604 10.624899 12.010017 12.843278 12.381188 39 H 8.134117 8.165321 9.447605 10.583603 10.567270 40 H 5.881381 6.107187 7.446002 8.457250 8.301760 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221072 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025812 4.972416 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539448 5.213480 5.205135 37 H 9.141947 8.403205 9.278391 5.631134 6.814881 38 H 11.035677 9.149045 10.906061 7.020042 8.938925 39 H 9.429254 7.385727 9.487492 5.010194 8.078586 40 H 7.113788 6.459196 7.565736 2.740090 5.624277 41 H 3.368893 5.262543 4.235261 3.170663 4.520358 42 H 3.389605 7.961226 4.837405 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676932 3.641785 2.557002 45 H 4.104403 4.599011 3.786429 2.555021 3.024793 46 H 4.246085 7.405778 6.245001 2.639540 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062546 7.870449 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801715 10.082852 7.316255 5.416243 42 H 11.087529 12.242312 13.914821 11.558828 9.475836 43 H 9.723425 11.167115 13.133744 11.532076 9.223445 44 H 6.023901 7.103700 9.055088 8.290345 6.096547 45 H 4.826076 5.525884 7.338653 6.660644 4.587117 46 H 5.803142 6.868298 8.444931 6.372320 4.036980 47 H 5.371101 6.958228 8.858586 7.544085 5.157608 48 H 6.700430 8.105742 9.917378 8.081593 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550610 5.129080 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602594421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3160 1610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000051 0.000000621 0.000000177 2 9 0.000000290 0.000001065 0.000000649 3 9 -0.000000331 0.000000500 -0.000000043 4 8 -0.000000152 0.000000010 -0.000000106 5 7 0.000000687 0.000000059 0.000000325 6 7 0.000000779 -0.000000704 0.000000350 7 7 0.000000701 -0.000000454 0.000000509 8 7 -0.000000249 0.000000084 -0.000000141 9 7 -0.000000409 -0.000002063 -0.000001080 10 6 0.000000818 -0.000000696 0.000000363 11 6 0.000000868 0.000000029 0.000000455 12 6 0.000000377 0.000000105 0.000000419 13 6 0.000000092 0.000000283 0.000000154 14 6 -0.000000147 0.000000625 0.000000158 15 6 -0.000000530 0.000000753 -0.000000116 16 6 -0.000000021 0.000000402 0.000000020 17 6 -0.000000052 0.000000193 0.000000022 18 6 -0.000000170 -0.000000205 -0.000000118 19 6 -0.000000595 -0.000001605 -0.000001127 20 6 -0.000000211 -0.000000528 -0.000000320 21 6 -0.000000075 -0.000000727 -0.000000314 22 6 0.000000010 -0.000001158 -0.000000603 23 6 -0.000000308 -0.000001333 -0.000000689 24 6 -0.000000481 -0.000001151 -0.000000631 25 6 -0.000000301 -0.000000798 -0.000000552 26 6 0.000000026 0.000000577 0.000000225 27 6 -0.000000153 0.000000442 0.000000048 28 6 -0.000000143 0.000000607 0.000000166 29 6 -0.000000044 0.000000994 0.000000350 30 6 0.000000141 0.000001133 0.000000497 31 6 0.000000204 0.000000897 0.000000497 32 1 0.000000897 -0.000001029 0.000000269 33 1 0.000000855 0.000000200 0.000000752 34 1 -0.000000188 -0.000000078 -0.000000165 35 1 -0.000000017 0.000000867 0.000000331 36 1 -0.000000007 0.000000120 0.000000056 37 1 0.000000035 -0.000000536 -0.000000192 38 1 -0.000000068 -0.000001231 -0.000000562 39 1 -0.000000619 -0.000001298 -0.000000930 40 1 -0.000000501 -0.000000610 -0.000000594 41 1 -0.000000256 0.000000160 -0.000000140 42 1 -0.000000045 0.000001139 0.000000405 43 1 0.000000240 0.000001400 0.000000722 44 1 0.000000586 0.000000427 0.000000560 45 1 0.000000458 0.000000027 0.000000381 46 1 -0.000000693 0.000000537 -0.000000296 47 1 -0.000000680 0.000000977 -0.000000116 48 1 -0.000000567 0.000000974 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 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 0.000000230 RMS 0.000000050 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= -4.55D-13 DEPred=-8.31D-12 R= 5.47D-02 Trust test= 5.47D-02 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.85956083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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-0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.957291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976614 6.695389 2 9 0 -1.994764 10.815123 2.800207 3 9 0 2.387008 9.360163 -0.036050 4 8 0 1.081042 8.426396 4.479611 5 7 0 1.111812 11.204084 5.090519 6 7 0 2.122454 10.931601 5.940766 7 7 0 2.691223 12.623106 4.552821 8 7 0 -0.489712 7.380863 6.490452 9 7 0 3.765511 4.212369 11.970403 10 6 0 3.042663 11.807321 5.578960 11 6 0 1.467931 12.209538 4.271988 12 6 0 -0.110357 10.433925 5.116190 13 6 0 -0.055254 9.193681 4.184244 14 6 0 -1.352891 8.342834 4.379033 15 6 0 -1.366113 7.118926 3.456151 16 6 0 -1.476018 7.894190 5.808472 17 6 0 -2.183958 7.277362 8.050516 18 6 0 -0.864686 7.031798 7.769187 19 6 0 2.980416 4.692442 11.260116 20 6 0 0.122881 6.437196 8.679385 21 6 0 -0.115367 6.360338 10.059261 22 6 0 0.815479 5.786693 10.908699 23 6 0 2.015174 5.282145 10.387289 24 6 0 2.268679 5.360144 9.011595 25 6 0 1.328049 5.933152 8.170877 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185385 9.289442 1.978301 28 6 0 1.299929 9.719928 0.665798 29 6 0 0.336121 10.505734 0.054417 30 6 0 -0.782371 10.869069 0.796878 31 6 0 -0.895016 10.438599 2.108455 32 1 0 4.000049 11.862277 6.079858 33 1 0 0.813287 12.606035 3.508350 34 1 0 0.898014 7.979855 5.329453 35 1 0 -2.211510 8.977288 4.142461 36 1 0 -2.733953 7.070010 8.957311 37 1 0 -1.029242 6.767046 10.479616 38 1 0 0.623771 5.734203 11.974949 39 1 0 3.197055 4.969487 8.608852 40 1 0 1.518895 5.987242 7.104944 41 1 0 1.958314 8.675436 2.423419 42 1 0 0.459690 10.823450 -0.974738 43 1 0 -1.569164 11.481947 0.371105 44 1 0 -0.941539 11.084413 4.839194 45 1 0 -0.251351 10.109624 6.148704 46 1 0 -0.485216 6.498878 3.638144 47 1 0 -2.260567 6.517129 3.635741 48 1 0 -1.365642 7.427268 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916292 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441354 3.879128 5.595344 2.844240 0.000000 6 N 5.931131 5.179591 6.185608 3.081487 1.348542 7 N 7.626761 5.319675 5.638890 4.495600 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375124 9 N 9.342811 12.683439 13.136018 9.004241 10.161644 10 C 7.211554 5.837945 6.160098 4.060441 2.081023 11 C 6.590660 4.012579 5.246221 3.808537 1.344526 12 C 4.083904 3.009997 5.825407 2.419677 1.444818 13 C 4.031216 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002816 5.874927 2.437442 3.842879 15 C 3.712556 3.806223 5.595045 2.957282 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333822 9.519682 4.973114 5.919699 18 C 2.540641 6.346762 8.770207 4.068423 5.337582 19 C 8.183173 11.567614 12.236957 7.970275 9.162810 20 C 3.979680 7.629902 9.467250 4.744796 6.048237 21 C 4.695257 8.721875 10.824793 6.068977 7.046719 22 C 6.069254 9.946367 11.620109 6.954978 7.955323 23 C 6.759235 10.210645 11.198861 6.757187 7.996324 24 C 6.292590 9.301348 9.893131 5.599220 7.131957 25 C 4.977813 7.982407 8.956532 4.461247 6.108853 26 C 5.260861 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670788 29 C 7.835364 3.614983 2.350884 4.945796 5.143122 30 C 6.922451 2.342249 3.607704 4.795986 4.704839 31 C 5.602144 1.352677 4.066154 3.684582 3.675055 32 H 7.998871 6.913063 6.801971 4.784001 3.123128 33 H 6.772023 3.404994 5.057178 4.299352 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240131 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244460 10.599508 6.036866 6.843431 37 H 4.419116 8.734557 11.356684 6.573188 7.301629 38 H 6.765923 10.809642 12.669676 7.977285 8.806427 39 H 7.118194 9.739959 9.729777 5.786049 7.456347 40 H 4.921991 7.361046 7.945062 3.610202 5.607055 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112077 43 H 7.364159 2.554667 4.507664 5.765397 5.434860 44 H 4.146826 2.310686 6.149818 3.359343 2.072133 45 H 3.494234 3.840527 6.765635 2.719264 2.043480 46 H 4.204427 4.648746 5.471410 2.622319 5.176760 47 H 3.462230 4.386516 6.569996 3.940021 5.954567 48 H 4.608840 3.468044 4.877593 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442219 6.430698 0.000000 9 N 9.176287 11.265661 7.627329 0.000000 10 C 1.320823 1.357194 5.736028 9.952706 0.000000 11 C 2.201441 1.321495 5.663042 11.335748 2.085602 12 C 2.431677 3.599826 3.369524 10.035455 3.470145 13 C 3.293653 4.409075 2.965410 10.001799 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734100 6.925363 3.169175 10.357323 6.776774 16 C 4.710878 6.426913 1.304377 8.888128 5.981952 17 C 6.029071 8.036059 2.305424 7.756022 7.344841 18 C 5.241621 7.365611 1.377539 6.858435 6.547526 19 C 8.243706 10.390711 6.482214 1.162477 9.104994 20 C 5.630098 7.867045 2.461139 5.389750 6.853905 21 C 6.547235 8.798869 3.730684 4.829850 7.727605 22 C 7.270393 9.521142 4.875019 3.508333 8.343526 23 C 7.190231 9.401477 5.085707 2.591207 8.170293 24 C 6.363372 8.532868 4.248316 3.508909 7.344939 25 C 5.530729 7.726840 2.867744 4.831016 6.645585 26 C 4.018166 4.363533 4.421578 11.335382 4.647598 27 C 4.390435 4.473144 5.177656 11.501123 4.770109 28 C 5.474485 5.047087 6.526916 12.814304 5.615469 29 C 6.166154 5.501400 7.202038 13.905318 6.288089 30 C 5.907749 5.408290 6.683563 13.778336 6.195120 31 C 4.902529 4.858817 5.358723 12.559637 5.424308 32 H 2.100207 2.150286 6.356855 9.657878 1.081900 33 H 3.230217 2.148920 6.155742 12.279072 3.145710 34 H 3.253577 5.037712 1.905910 8.155900 4.394459 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.898993 8.925746 3.349423 7.712838 8.199064 37 H 6.919383 9.124813 4.072014 5.633691 8.124113 38 H 8.103725 10.335344 5.833613 3.490921 9.145626 39 H 6.619687 8.676701 4.888211 3.492334 7.480646 40 H 5.115299 7.205718 2.520771 5.645366 6.206756 41 H 4.181980 4.544844 4.920316 10.692513 4.576239 42 H 7.113416 6.226749 8.275375 14.906761 7.112715 43 H 6.704629 6.077820 7.445167 14.691809 6.963948 44 H 3.259581 3.955572 4.080083 10.965193 4.116275 45 H 2.520682 4.186070 2.760388 9.208962 3.749308 46 H 5.634806 6.959351 2.985561 9.629296 6.662752 47 H 6.634122 7.914810 3.468622 10.540025 7.738636 48 H 6.076919 6.932240 4.175808 11.318458 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883173 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965559 2.519000 1.503242 2.479219 17 C 7.206936 4.782676 4.811623 3.912249 4.669279 18 C 6.669370 4.379712 4.263887 3.667465 4.342960 19 C 10.374405 8.959093 8.918767 8.913597 9.256458 20 C 7.386085 5.359534 5.276005 4.929745 5.473941 21 C 8.379290 6.405318 6.522826 6.142210 6.763201 22 C 9.258756 7.483790 7.588414 7.339770 7.878748 23 C 9.256628 7.670933 7.620009 7.537295 7.927644 24 C 8.367752 6.824753 6.587866 6.593393 6.867895 25 C 7.390123 5.626463 5.332712 5.231834 5.558167 26 C 3.299730 2.514494 1.523586 2.534747 2.994850 27 C 3.723949 3.582615 2.532694 3.619727 3.661328 28 C 4.385315 4.722783 3.806957 4.766755 4.653929 29 C 4.687414 5.081932 4.350877 5.121836 5.093118 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660686 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585437 4.860587 5.904310 34 H 4.396960 2.661720 1.921873 2.470146 3.062145 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125443 5.740504 5.870909 4.948539 5.668874 37 H 8.625036 6.561760 6.816811 6.309118 7.040339 38 H 10.098424 8.346790 8.551265 8.271039 8.857032 39 H 8.614906 7.279955 6.928093 7.069147 7.210612 40 H 6.837047 5.136399 4.614074 4.607228 4.787240 41 H 4.018404 3.823964 2.724617 3.859939 3.813276 42 H 5.519595 6.129934 5.434742 6.172664 6.057213 43 H 4.997022 5.073687 4.697672 5.095517 5.347400 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068623 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862969 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451171 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401810 26 C 3.860724 6.240625 5.749223 10.281075 6.755798 27 C 4.868265 7.229988 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983918 8.545632 12.897842 9.538791 30 C 5.869167 8.214626 7.958926 12.719616 9.088173 31 C 4.527881 6.852947 6.606897 11.479991 7.760442 32 H 6.768063 7.946502 7.060666 8.904002 7.156918 33 H 5.721273 7.616398 7.214045 11.287661 8.079038 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603768 2.939251 37 H 4.825935 2.737576 2.728297 4.581541 2.162642 38 H 6.862951 5.066148 4.646256 2.673954 3.406733 39 H 6.183334 5.881609 4.632052 2.674488 3.407299 40 H 3.779787 4.033564 2.685847 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622204 13.915278 10.609183 43 H 6.515032 8.776666 8.662086 13.614941 9.866106 44 H 3.376787 5.133209 5.001445 9.872551 6.121820 45 H 2.554156 3.920914 3.532019 8.118911 4.475615 46 H 2.763857 4.791741 4.182524 8.565528 5.078158 47 H 2.689345 4.480409 4.393033 9.430190 5.579028 48 H 3.434342 5.703705 5.399233 10.233808 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029981 9.070175 9.021981 7.912655 6.702651 27 C 8.693303 9.599901 9.351901 8.128969 7.045072 28 C 10.076063 10.982807 10.710410 9.465649 8.406347 29 C 10.839052 11.845445 11.699288 10.509182 9.368530 30 C 10.323046 11.429462 11.446220 10.350784 9.121020 31 C 8.969692 10.100016 10.178277 9.135262 7.873629 32 H 7.940002 8.388797 8.111216 7.339650 6.831285 33 H 9.098658 10.063231 10.119472 9.214490 8.156685 34 H 5.101064 5.995394 5.840153 4.722264 3.528117 35 H 6.800791 8.069977 8.397429 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287051 4.290779 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244144 9.036088 8.656840 7.381840 6.399268 42 H 11.916341 12.911684 12.736611 11.525927 10.407274 43 H 11.054627 12.213244 12.312959 11.263373 10.000971 44 H 7.088621 8.245717 8.555105 7.776997 6.541149 45 H 5.419234 6.517930 6.812290 6.091326 4.901694 46 H 6.433251 7.420241 7.299544 6.144479 4.914636 47 H 6.774074 7.930418 8.086442 7.124078 5.812629 48 H 7.825997 8.928264 8.927685 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617053 5.600409 6.418127 7.181261 7.194990 33 H 3.148055 3.671416 4.080017 4.070455 3.593780 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210547 37 H 8.335429 9.139990 10.509785 11.159157 10.518696 38 H 10.049585 10.624881 12.009999 12.843260 12.381169 39 H 8.134150 8.165356 9.447639 10.583635 10.567301 40 H 5.881418 6.107227 7.446038 8.457284 8.301792 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051175 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321370 3.651470 4.732520 5.438068 5.221079 47 H 4.004031 4.723072 5.635212 5.956310 5.402184 48 H 2.662847 3.187461 3.923794 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462241 0.000000 33 H 3.094476 4.161885 0.000000 34 H 4.431163 5.025826 4.972438 0.000000 35 H 2.829446 7.117593 4.766477 3.474616 0.000000 36 H 7.850854 8.751705 8.539418 5.213477 5.205135 37 H 9.141918 8.403155 9.278323 5.631110 6.814871 38 H 11.035658 9.149024 10.906021 7.020026 8.938919 39 H 9.429284 7.385876 9.487589 5.010226 8.078594 40 H 7.113821 6.459331 7.565831 2.740140 5.624286 41 H 3.368892 5.262527 4.235301 3.170664 4.520359 42 H 3.389605 7.961195 4.837429 6.929718 6.060475 43 H 2.135752 7.984400 4.096578 6.552621 4.572642 44 H 2.806452 5.153991 2.676919 3.641784 2.556998 45 H 4.104405 4.599015 3.786423 2.555020 3.024800 46 H 4.246091 7.405782 6.245024 2.639534 3.062179 47 H 4.424394 8.587178 6.821993 3.871028 2.512281 48 H 3.062551 7.870444 5.725256 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305484 0.000000 40 H 4.763440 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801691 10.082836 7.316292 5.416286 42 H 11.087527 12.242286 13.914803 11.558860 9.475868 43 H 9.723418 11.167086 13.133725 11.532106 9.223474 44 H 6.023874 7.103641 9.055050 8.290392 6.096598 45 H 4.826058 5.525825 7.338615 6.660694 4.587178 46 H 5.803149 6.868305 8.444933 6.372291 4.036945 47 H 5.371115 6.958251 8.858599 7.544048 5.157565 48 H 6.700438 8.105746 9.917378 8.081573 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393235 6.056358 4.762130 4.403985 47 H 4.891520 6.870278 5.982082 4.903898 4.822650 48 H 3.550612 5.129086 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598086764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000019 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1350 735. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000038 0.000000571 0.000000277 2 9 0.000000352 0.000001056 0.000000631 3 9 -0.000000302 0.000000473 -0.000000049 4 8 -0.000000073 -0.000000033 -0.000000061 5 7 0.000000636 -0.000000356 0.000000542 6 7 0.000000430 -0.000000327 0.000000160 7 7 0.000001236 -0.000000381 0.000000532 8 7 -0.000000069 -0.000000068 -0.000000101 9 7 -0.000000446 -0.000002041 -0.000001112 10 6 0.000000845 -0.000000696 0.000000294 11 6 0.000000649 -0.000000187 0.000000674 12 6 0.000000539 0.000000287 0.000000346 13 6 -0.000000023 0.000000372 0.000000168 14 6 -0.000000142 0.000000590 0.000000087 15 6 -0.000000572 0.000000840 -0.000000066 16 6 -0.000000293 0.000000380 0.000000124 17 6 -0.000000076 0.000000121 -0.000000005 18 6 -0.000000131 -0.000000023 -0.000000207 19 6 -0.000000331 -0.000001730 -0.000000899 20 6 -0.000000210 -0.000000532 -0.000000439 21 6 -0.000000124 -0.000000725 -0.000000331 22 6 -0.000000281 -0.000001084 -0.000000505 23 6 -0.000000270 -0.000001352 -0.000000756 24 6 -0.000000419 -0.000001107 -0.000000813 25 6 -0.000000447 -0.000000686 -0.000000603 26 6 0.000000007 0.000000542 0.000000232 27 6 -0.000000130 0.000000393 0.000000073 28 6 -0.000000200 0.000000674 0.000000065 29 6 -0.000000002 0.000000965 0.000000375 30 6 0.000000130 0.000001115 0.000000590 31 6 0.000000084 0.000000946 0.000000424 32 1 0.000000897 -0.000001023 0.000000247 33 1 0.000000806 0.000000286 0.000000634 34 1 -0.000000106 -0.000000157 -0.000000146 35 1 -0.000000008 0.000000887 0.000000323 36 1 -0.000000055 0.000000139 0.000000001 37 1 0.000000052 -0.000000614 -0.000000187 38 1 -0.000000085 -0.000001273 -0.000000522 39 1 -0.000000560 -0.000001265 -0.000000932 40 1 -0.000000445 -0.000000578 -0.000000555 41 1 -0.000000256 0.000000134 -0.000000114 42 1 -0.000000050 0.000001140 0.000000408 43 1 0.000000256 0.000001398 0.000000718 44 1 0.000000570 0.000000430 0.000000632 45 1 0.000000466 0.000000009 0.000000295 46 1 -0.000000657 0.000000533 -0.000000279 47 1 -0.000000665 0.000000979 -0.000000116 48 1 -0.000000565 0.000000980 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 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 0.000000247 RMS 0.000000054 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.55D-11 DEPred=-1.96D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.71515547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00001 -0.00001 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 -0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00001 -0.00001 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00001 0.00001 -3.10849 D13 0.04391 0.00000 0.00000 0.00001 0.00001 0.04392 D14 -1.56080 -0.00000 0.00000 -0.00002 -0.00002 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00002 -0.00002 2.57679 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54078 -0.00000 0.00000 -0.00002 -0.00002 1.54076 D18 -0.60479 -0.00000 0.00000 -0.00002 -0.00002 -0.60482 D19 -2.64492 -0.00000 0.00000 -0.00002 -0.00002 -2.64494 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.324669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695386 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386990 9.360144 -0.036058 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204073 5.090522 6 7 0 2.122451 10.931590 5.940789 7 7 0 2.691267 12.623059 4.552819 8 7 0 -0.489717 7.380873 6.490454 9 7 0 3.765529 4.212407 11.970405 10 6 0 3.042680 11.807288 5.578978 11 6 0 1.467971 12.209507 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366132 7.118938 3.456151 16 6 0 -1.476025 7.894195 5.808474 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864692 7.031796 7.769186 19 6 0 2.980430 4.692472 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360287 10.059253 22 6 0 0.815458 5.786650 10.908691 23 6 0 2.015183 5.282165 10.387289 24 6 0 2.268711 5.360218 9.011603 25 6 0 1.328076 5.933217 8.170885 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185373 9.289434 1.978297 28 6 0 1.299916 9.719918 0.665793 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438605 2.108456 32 1 0 4.000060 11.862237 6.079888 33 1 0 0.813345 12.606001 3.508324 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211516 8.977303 4.142469 36 1 0 -2.733963 7.069987 8.957303 37 1 0 -1.029293 6.766944 10.479604 38 1 0 0.623729 5.734118 11.974935 39 1 0 3.197110 4.969610 8.608866 40 1 0 1.518942 5.987346 7.104957 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459680 10.823444 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941528 11.084427 4.839190 45 1 0 -0.251354 10.109630 6.148702 46 1 0 -0.485235 6.498887 3.638138 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365665 7.427282 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879136 5.595350 2.844232 0.000000 6 N 5.931136 5.179600 6.185638 3.081493 1.348542 7 N 7.626781 5.319692 5.638883 4.495576 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683433 13.136009 9.004234 10.161610 10 C 7.211563 5.837958 6.160120 4.060431 2.081023 11 C 6.590686 4.012594 5.246203 3.808513 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595038 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333831 9.519680 4.973117 5.919710 18 C 2.540641 6.346766 8.770204 4.068423 5.337579 19 C 8.183175 11.567609 12.236949 7.970268 9.162780 20 C 3.979680 7.629903 9.467246 4.744794 6.048225 21 C 4.695256 8.721893 10.824804 6.068992 7.046745 22 C 6.069253 9.946380 11.620117 6.954990 7.955338 23 C 6.759236 10.210642 11.198854 6.757181 7.996298 24 C 6.292593 9.301330 9.893108 5.599195 7.131894 25 C 4.977815 7.982390 8.956509 4.461220 6.108791 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704849 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998875 6.913077 6.802004 4.783996 3.123128 33 H 6.772058 3.405011 5.057132 4.299321 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036869 6.843446 37 H 4.419113 8.734591 11.356709 6.573218 7.301692 38 H 6.765921 10.809663 12.669693 7.977305 8.806463 39 H 7.118197 9.739929 9.729738 5.786009 7.456252 40 H 4.921997 7.361014 7.945022 3.610148 5.606953 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434871 44 H 4.146859 2.310684 6.149815 3.359343 2.072135 45 H 3.494252 3.840522 6.765638 2.719267 2.043479 46 H 4.204416 4.648742 5.471398 2.622320 5.176756 47 H 3.462212 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430677 0.000000 9 N 9.176241 11.265598 7.627330 0.000000 10 C 1.320823 1.357194 5.736006 9.952641 0.000000 11 C 2.201441 1.321496 5.663028 11.335702 2.085602 12 C 2.431676 3.599827 3.369523 10.035442 3.470145 13 C 3.293659 4.409067 2.965407 10.001792 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734104 6.925353 3.169181 10.357335 6.776772 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029069 8.036070 2.305424 7.756025 7.344841 18 C 5.241608 7.365601 1.377539 6.858436 6.547509 19 C 8.243663 10.390653 6.482214 1.162477 9.104934 20 C 5.630075 7.867021 2.461139 5.389752 6.853875 21 C 6.547252 8.798890 3.730689 4.829850 7.727619 22 C 7.270399 9.521148 4.875023 3.508333 8.343527 23 C 7.190193 9.401429 5.085707 2.591207 8.170241 24 C 6.363292 8.532771 4.248313 3.508909 7.344839 25 C 5.530651 7.726751 2.867739 4.831016 6.645491 26 C 4.018183 4.363532 4.421576 11.335374 4.647610 27 C 4.390459 4.473136 5.177653 11.501114 4.770124 28 C 5.474513 5.047085 6.526913 12.814296 5.615490 29 C 6.166179 5.501408 7.202036 13.905310 6.288114 30 C 5.907770 5.408305 6.683562 13.778329 6.195142 31 C 4.902544 4.858828 5.358722 12.559630 5.424325 32 H 2.100207 2.150286 6.356830 9.657799 1.081900 33 H 3.230216 2.148920 6.155732 12.279032 3.145710 34 H 3.253571 5.037686 1.905907 8.155894 4.394441 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898993 8.925762 3.349424 7.712843 8.199067 37 H 6.919437 9.124880 4.072023 5.633690 8.124171 38 H 8.103753 10.335378 5.833618 3.490922 9.145654 39 H 6.619572 8.676559 4.888205 3.492335 7.480502 40 H 5.115179 7.205584 2.520762 5.645365 6.206618 41 H 4.182005 4.544827 4.920311 10.692504 4.576249 42 H 7.113443 6.226759 8.275373 14.906753 7.112741 43 H 6.704648 6.077840 7.445167 14.691802 6.963971 44 H 3.259578 3.955578 4.080088 10.965184 4.116276 45 H 2.520674 4.186071 2.760386 9.208954 3.749305 46 H 5.634810 6.959332 2.985569 9.629313 6.662745 47 H 6.634123 7.914802 3.468628 10.540040 7.738632 48 H 6.076929 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479219 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669367 4.379719 4.263888 3.667465 4.342960 19 C 10.374364 8.959082 8.918761 8.913598 9.256469 20 C 7.386070 5.359535 5.276004 4.929745 5.473946 21 C 8.379317 6.405348 6.522843 6.142215 6.763198 22 C 9.258770 7.483811 7.588426 7.339774 7.878749 23 C 9.256594 7.670925 7.620005 7.537296 7.927654 24 C 8.367675 6.824717 6.587844 6.593390 6.867913 25 C 7.390051 5.626426 5.332688 5.231830 5.558184 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723931 3.582617 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396937 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625105 6.561819 6.816844 6.309129 7.040331 38 H 10.098463 8.346827 8.551286 8.271045 8.857029 39 H 8.614791 7.279898 6.928058 7.069141 7.210635 40 H 6.836933 5.136332 4.614030 4.607221 4.787268 41 H 4.018379 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997033 5.073686 4.697672 5.095518 5.347396 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068604 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544775 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846478 8.739525 29 C 6.573671 8.983920 8.545632 12.897835 9.538789 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479985 7.760442 32 H 6.768052 7.946494 7.060644 8.903928 7.156881 33 H 5.721278 7.616424 7.214049 11.287626 8.079030 34 H 2.423391 4.170880 3.155665 7.093388 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591078 2.151785 41 H 4.885032 7.125814 6.264828 9.746588 6.893155 42 H 7.638028 10.050815 9.622204 13.915271 10.609181 43 H 6.515034 8.776673 8.662089 13.614935 9.866107 44 H 3.376800 5.133236 5.001459 9.872545 6.121828 45 H 2.554159 3.920932 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689343 4.480396 4.393032 9.430203 5.579032 48 H 3.434342 5.703699 5.399234 10.233820 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021976 7.912634 6.702629 27 C 8.693316 9.599910 9.351895 8.128946 7.045048 28 C 10.076076 10.982817 10.710404 9.465627 8.406325 29 C 10.839065 11.845455 11.699282 10.509161 9.368509 30 C 10.323061 11.429473 11.446216 10.350764 9.121001 31 C 8.969708 10.100028 10.178273 9.135242 7.873609 32 H 7.940009 8.388789 8.111152 7.339535 6.831182 33 H 9.098690 10.063249 10.119444 9.214421 8.156621 34 H 5.101077 5.995404 5.840148 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540835 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656833 7.381815 6.399243 42 H 11.916355 12.911694 12.736605 11.525906 10.407253 43 H 11.054643 12.213256 12.312956 11.263355 10.000953 44 H 7.088657 8.245743 8.555103 7.776968 6.541120 45 H 5.419268 6.517956 6.812286 6.091293 4.901658 46 H 6.433250 7.420244 7.299558 6.144502 4.914659 47 H 6.774062 7.930412 8.086454 7.124105 5.812656 48 H 7.825997 8.928267 8.927695 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600431 6.418157 7.181293 7.195017 33 H 3.148031 3.671376 4.079977 4.070427 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335460 9.140018 10.509812 11.159186 10.518727 38 H 10.049605 10.624900 12.010018 12.843279 12.381189 39 H 8.134114 8.165318 9.447602 10.583599 10.567267 40 H 5.881378 6.107184 7.445998 8.457247 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187458 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025810 4.972413 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850860 8.751700 8.539451 5.213480 5.205135 37 H 9.141950 8.403207 9.278397 5.631136 6.814882 38 H 11.035679 9.149045 10.906064 7.020043 8.938925 39 H 9.429251 7.385714 9.487483 5.010191 8.078585 40 H 7.113785 6.459183 7.565727 2.740086 5.624277 41 H 3.368893 5.262545 4.235256 3.170662 4.520358 42 H 3.389605 7.961230 4.837403 6.929718 6.060476 43 H 2.135752 7.984428 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676933 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246084 7.405778 6.244998 2.639541 3.062179 47 H 4.424392 8.587174 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456669 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801716 10.082853 7.316251 5.416239 42 H 11.087530 12.242315 13.914823 11.558825 9.475833 43 H 9.723425 11.167118 13.133745 11.532074 9.223442 44 H 6.023903 7.103705 9.055092 8.290342 6.096543 45 H 4.826077 5.525889 7.338656 6.660640 4.587112 46 H 5.803141 6.868297 8.444931 6.372322 4.036983 47 H 5.371100 6.958226 8.858584 7.544087 5.157611 48 H 6.700430 8.105742 9.917377 8.081594 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550610 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9603247029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000021 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3168 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000118 0.000000633 0.000000149 2 9 0.000000282 0.000001073 0.000000648 3 9 -0.000000339 0.000000502 -0.000000044 4 8 -0.000000189 0.000000026 -0.000000110 5 7 0.000000746 0.000000151 0.000000316 6 7 0.000000789 -0.000000713 0.000000301 7 7 0.000000622 -0.000000366 0.000000396 8 7 -0.000000336 0.000000094 -0.000000083 9 7 -0.000000451 -0.000002035 -0.000001119 10 6 0.000000792 -0.000000821 0.000000500 11 6 0.000000859 -0.000000032 0.000000460 12 6 0.000000384 0.000000083 0.000000443 13 6 0.000000136 0.000000307 0.000000156 14 6 -0.000000152 0.000000635 0.000000149 15 6 -0.000000507 0.000000727 -0.000000121 16 6 0.000000079 0.000000389 0.000000015 17 6 0.000000005 0.000000178 0.000000045 18 6 -0.000000134 -0.000000217 -0.000000166 19 6 -0.000000413 -0.000001727 -0.000000961 20 6 -0.000000230 -0.000000523 -0.000000291 21 6 -0.000000060 -0.000000727 -0.000000384 22 6 -0.000000065 -0.000001122 -0.000000581 23 6 -0.000000409 -0.000001265 -0.000000761 24 6 -0.000000484 -0.000001133 -0.000000748 25 6 -0.000000331 -0.000000793 -0.000000522 26 6 0.000000033 0.000000572 0.000000228 27 6 -0.000000166 0.000000450 0.000000049 28 6 -0.000000125 0.000000585 0.000000186 29 6 -0.000000055 0.000001003 0.000000341 30 6 0.000000134 0.000001140 0.000000486 31 6 0.000000227 0.000000885 0.000000507 32 1 0.000000919 -0.000001011 0.000000268 33 1 0.000000881 0.000000187 0.000000769 34 1 -0.000000189 -0.000000073 -0.000000167 35 1 -0.000000028 0.000000863 0.000000333 36 1 -0.000000004 0.000000113 0.000000064 37 1 0.000000033 -0.000000544 -0.000000190 38 1 -0.000000056 -0.000001252 -0.000000545 39 1 -0.000000593 -0.000001297 -0.000000911 40 1 -0.000000497 -0.000000603 -0.000000584 41 1 -0.000000257 0.000000163 -0.000000147 42 1 -0.000000043 0.000001139 0.000000403 43 1 0.000000239 0.000001403 0.000000723 44 1 0.000000585 0.000000424 0.000000548 45 1 0.000000452 0.000000035 0.000000380 46 1 -0.000000708 0.000000543 -0.000000301 47 1 -0.000000690 0.000000974 -0.000000113 48 1 -0.000000570 0.000000978 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 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 0.000000229 RMS 0.000000046 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= -4.64D-11 DEPred=-2.32D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.34718469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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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=-1.203827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976610 6.695388 2 9 0 -1.994764 10.815127 2.800208 3 9 0 2.387002 9.360157 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111816 11.204082 5.090519 6 7 0 2.122454 10.931599 5.940771 7 7 0 2.691235 12.623095 4.552818 8 7 0 -0.489713 7.380867 6.490453 9 7 0 3.765514 4.212377 11.970405 10 6 0 3.042668 11.807313 5.578963 11 6 0 1.467941 12.209531 4.271985 12 6 0 -0.110355 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379034 15 6 0 -1.366118 7.118930 3.456151 16 6 0 -1.476019 7.894192 5.808473 17 6 0 -2.183960 7.277357 8.050515 18 6 0 -0.864688 7.031798 7.769187 19 6 0 2.980419 4.692448 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115375 6.360322 10.059259 22 6 0 0.815472 5.786679 10.908697 23 6 0 2.015176 5.282149 10.387290 24 6 0 2.268688 5.360165 9.011598 25 6 0 1.328057 5.933171 8.170880 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185381 9.289440 1.978299 28 6 0 1.299925 9.719925 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869070 0.796878 31 6 0 -0.895017 10.438601 2.108455 32 1 0 4.000053 11.862267 6.079863 33 1 0 0.813301 12.606027 3.508342 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977292 4.142464 36 1 0 -2.733956 7.070003 8.957309 37 1 0 -1.029258 6.767015 10.479613 38 1 0 0.623757 5.734176 11.974945 39 1 0 3.197071 4.969523 8.608857 40 1 0 1.518910 5.987273 7.104948 41 1 0 1.958309 8.675432 2.423416 42 1 0 0.459686 10.823448 -0.974740 43 1 0 -1.569165 11.481949 0.371105 44 1 0 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6.333824 9.519682 4.973115 5.919703 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567614 12.236957 7.970274 9.162804 20 C 3.979680 7.629902 9.467250 4.744796 6.048235 21 C 4.695257 8.721881 10.824797 6.068982 7.046729 22 C 6.069254 9.946372 11.620113 6.954983 7.955330 23 C 6.759235 10.210644 11.198861 6.757186 7.996319 24 C 6.292591 9.301344 9.893126 5.599213 7.131941 25 C 4.977814 7.982402 8.956526 4.461240 6.108837 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602146 1.352677 4.066154 3.684582 3.675057 32 H 7.998874 6.913065 6.801980 4.784000 3.123128 33 H 6.772032 3.404997 5.057167 4.299344 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843437 37 H 4.419115 8.734567 11.356692 6.573198 7.301650 38 H 6.765922 10.809649 12.669683 7.977293 8.806441 39 H 7.118195 9.739951 9.729767 5.786038 7.456321 40 H 4.921993 7.361036 7.945051 3.610187 5.607026 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765398 5.434862 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494240 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648746 5.471407 2.622319 5.176759 47 H 3.462225 4.386516 6.569994 3.940021 5.954566 48 H 4.608836 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176278 11.265648 7.627329 0.000000 10 C 1.320823 1.357194 5.736023 9.952693 0.000000 11 C 2.201441 1.321495 5.663039 11.335739 2.085602 12 C 2.431676 3.599826 3.369524 10.035453 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044286 5.723931 15 C 5.734101 6.925361 3.169177 10.357326 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036063 2.305424 7.756023 7.344843 18 C 5.241619 7.365610 1.377539 6.858435 6.547523 19 C 8.243697 10.390699 6.482214 1.162477 9.104982 20 C 5.630094 7.867041 2.461139 5.389751 6.853899 21 C 6.547244 8.798879 3.730685 4.829850 7.727613 22 C 7.270399 9.521148 4.875020 3.508333 8.343531 23 C 7.190224 9.401467 5.085707 2.591207 8.170282 24 C 6.363352 8.532843 4.248315 3.508909 7.344913 25 C 5.530708 7.726817 2.867742 4.831016 6.645560 26 C 4.018170 4.363532 4.421578 11.335381 4.647601 27 C 4.390441 4.473142 5.177656 11.501122 4.770113 28 C 5.474492 5.047086 6.526916 12.814304 5.615474 29 C 6.166160 5.501402 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195125 31 C 4.902532 4.858819 5.358723 12.559636 5.424312 32 H 2.100207 2.150286 6.356850 9.657862 1.081900 33 H 3.230217 2.148920 6.155740 12.279064 3.145710 34 H 3.253576 5.037705 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898996 8.925752 3.349423 7.712839 8.199067 37 H 6.919403 9.124836 4.072017 5.633691 8.124134 38 H 8.103738 10.335359 5.833615 3.490922 9.145640 39 H 6.619656 8.676663 4.888210 3.492334 7.480607 40 H 5.115265 7.205681 2.520768 5.645366 6.206717 41 H 4.181987 4.544840 4.920315 10.692513 4.576242 42 H 7.113422 6.226752 8.275375 14.906761 7.112721 43 H 6.704633 6.077824 7.445167 14.691808 6.963953 44 H 3.259580 3.955573 4.080084 10.965192 4.116275 45 H 2.520680 4.186070 2.760387 9.208961 3.749307 46 H 5.634807 6.959346 2.985564 9.629300 6.662750 47 H 6.634123 7.914808 3.468623 10.540029 7.738635 48 H 6.076922 6.932239 4.175810 11.318462 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669276 18 C 6.669370 4.379714 4.263888 3.667465 4.342959 19 C 10.374397 8.959091 8.918766 8.913597 9.256461 20 C 7.386082 5.359535 5.276006 4.929745 5.473942 21 C 8.379301 6.405328 6.522832 6.142211 6.763199 22 C 9.258763 7.483797 7.588419 7.339771 7.878748 23 C 9.256621 7.670932 7.620009 7.537295 7.927647 24 C 8.367732 6.824743 6.587860 6.593392 6.867900 25 C 7.390104 5.626453 5.332706 5.231833 5.558172 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904306 34 H 4.396954 2.661720 1.921873 2.470146 3.062146 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125450 5.740510 5.870911 4.948539 5.668871 37 H 8.625058 6.561779 6.816822 6.309121 7.040336 38 H 10.098439 8.346803 8.551272 8.271041 8.857031 39 H 8.614875 7.279939 6.928084 7.069146 7.210619 40 H 6.837015 5.136380 4.614061 4.607226 4.787248 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538791 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606898 11.479990 7.760443 32 H 6.768061 7.946502 7.060663 8.903987 7.156911 33 H 5.721274 7.616405 7.214047 11.287654 8.079037 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133216 5.001449 9.872550 6.121823 45 H 2.554157 3.920920 3.532022 8.118910 4.475616 46 H 2.763857 4.791739 4.182525 8.565532 5.078160 47 H 2.689344 4.480405 4.393032 9.430193 5.579029 48 H 3.434342 5.703703 5.399233 10.233811 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070179 9.021980 7.912650 6.702645 27 C 8.693308 9.599905 9.351901 8.128963 7.045066 28 C 10.076068 10.982811 10.710410 9.465644 8.406342 29 C 10.839057 11.845449 11.699288 10.509177 9.368525 30 C 10.323051 11.429466 11.446220 10.350779 9.121015 31 C 8.969698 10.100020 10.178276 9.135257 7.873624 32 H 7.940009 8.388801 8.111203 7.339621 6.831259 33 H 9.098669 10.063239 10.119466 9.214472 8.156668 34 H 5.101069 5.995398 5.840153 4.722258 3.528111 35 H 6.800793 8.069979 8.397429 7.540840 6.166308 36 H 2.928294 4.248915 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244149 9.036093 8.656840 7.381834 6.399262 42 H 11.916346 12.911689 12.736610 11.525923 10.407269 43 H 11.054632 12.213249 12.312959 11.263369 10.000966 44 H 7.088632 8.245725 8.555105 7.776989 6.541141 45 H 5.419245 6.517939 6.812289 6.091317 4.901684 46 H 6.433250 7.420242 7.299547 6.144485 4.914642 47 H 6.774069 7.930415 8.086445 7.124085 5.812637 48 H 7.825997 8.928265 8.927688 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181269 7.194996 33 H 3.148048 3.671406 4.080007 4.070448 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335439 9.139999 10.509794 11.159166 10.518705 38 H 10.049592 10.624888 12.010006 12.843267 12.381176 39 H 8.134140 8.165346 9.447630 10.583626 10.567292 40 H 5.881407 6.107215 7.446028 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025823 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751706 8.539427 5.213478 5.205135 37 H 9.141928 8.403176 9.278346 5.631119 6.814874 38 H 11.035665 9.149037 10.906037 7.020033 8.938921 39 H 9.429275 7.385832 9.487561 5.010217 8.078592 40 H 7.113811 6.459290 7.565802 2.740125 5.624283 41 H 3.368892 5.262532 4.235290 3.170664 4.520359 42 H 3.389605 7.961204 4.837422 6.929718 6.060475 43 H 2.135752 7.984407 4.096578 6.552621 4.572642 44 H 2.806452 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405781 6.245017 2.639536 3.062179 47 H 4.424393 8.587177 6.821991 3.871029 2.512281 48 H 3.062550 7.870445 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801700 10.082843 7.316282 5.416273 42 H 11.087528 12.242295 13.914810 11.558852 9.475859 43 H 9.723420 11.167096 13.133732 11.532097 9.223465 44 H 6.023882 7.103660 9.055064 8.290378 6.096582 45 H 4.826064 5.525845 7.338629 6.660678 4.587158 46 H 5.803146 6.868302 8.444931 6.372300 4.036956 47 H 5.371110 6.958242 8.858593 7.544059 5.157579 48 H 6.700435 8.105744 9.917377 8.081579 5.697137 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393233 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598716880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000013 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000000561 0.000000273 2 9 0.000000331 0.000001063 0.000000639 3 9 -0.000000309 0.000000480 -0.000000046 4 8 -0.000000058 -0.000000041 -0.000000085 5 7 0.000000471 -0.000000389 0.000000495 6 7 0.000000559 -0.000000367 0.000000227 7 7 0.000001211 -0.000000483 0.000000652 8 7 -0.000000102 -0.000000024 -0.000000215 9 7 -0.000000461 -0.000002027 -0.000001127 10 6 0.000000869 -0.000000564 0.000000186 11 6 0.000000815 -0.000000083 0.000000661 12 6 0.000000470 0.000000232 0.000000354 13 6 -0.000000041 0.000000350 0.000000156 14 6 -0.000000154 0.000000625 0.000000124 15 6 -0.000000562 0.000000833 -0.000000063 16 6 -0.000000223 0.000000366 0.000000085 17 6 -0.000000143 0.000000137 0.000000008 18 6 -0.000000167 -0.000000036 -0.000000138 19 6 -0.000000354 -0.000001726 -0.000000918 20 6 -0.000000189 -0.000000548 -0.000000390 21 6 -0.000000132 -0.000000725 -0.000000325 22 6 -0.000000228 -0.000001107 -0.000000519 23 6 -0.000000284 -0.000001346 -0.000000743 24 6 -0.000000413 -0.000001121 -0.000000776 25 6 -0.000000421 -0.000000697 -0.000000606 26 6 0.000000002 0.000000555 0.000000239 27 6 -0.000000131 0.000000400 0.000000062 28 6 -0.000000192 0.000000663 0.000000083 29 6 -0.000000006 0.000000970 0.000000375 30 6 0.000000139 0.000001116 0.000000561 31 6 0.000000107 0.000000932 0.000000440 32 1 0.000000845 -0.000001035 0.000000229 33 1 0.000000772 0.000000276 0.000000622 34 1 -0.000000105 -0.000000157 -0.000000136 35 1 -0.000000003 0.000000878 0.000000324 36 1 -0.000000033 0.000000139 0.000000003 37 1 0.000000056 -0.000000598 -0.000000188 38 1 -0.000000077 -0.000001265 -0.000000525 39 1 -0.000000567 -0.000001273 -0.000000928 40 1 -0.000000456 -0.000000580 -0.000000574 41 1 -0.000000246 0.000000134 -0.000000115 42 1 -0.000000049 0.000001138 0.000000411 43 1 0.000000252 0.000001398 0.000000722 44 1 0.000000572 0.000000444 0.000000612 45 1 0.000000467 0.000000010 0.000000324 46 1 -0.000000660 0.000000529 -0.000000282 47 1 -0.000000666 0.000000982 -0.000000115 48 1 -0.000000565 0.000000983 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 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 0.000000219 RMS 0.000000043 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 5.55D-11 DEPred=-1.20D-11 R=-4.61D+00 Trust test=-4.61D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.04487972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.129762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695387 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204073 5.090522 6 7 0 2.122452 10.931591 5.940787 7 7 0 2.691266 12.623061 4.552818 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765528 4.212406 11.970405 10 6 0 3.042680 11.807289 5.578977 11 6 0 1.467970 12.209508 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894195 5.808474 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692471 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360287 10.059253 22 6 0 0.815458 5.786650 10.908692 23 6 0 2.015182 5.282164 10.387289 24 6 0 2.268710 5.360216 9.011603 25 6 0 1.328076 5.933216 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185373 9.289434 1.978297 28 6 0 1.299916 9.719918 0.665793 29 6 0 0.336112 10.505729 0.054415 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438605 2.108456 32 1 0 4.000061 11.862239 6.079886 33 1 0 0.813342 12.606002 3.508324 34 1 0 0.898007 7.979856 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733963 7.069988 8.957303 37 1 0 -1.029292 6.766945 10.479604 38 1 0 0.623729 5.734119 11.974936 39 1 0 3.197110 4.969608 8.608866 40 1 0 1.518941 5.987345 7.104957 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459680 10.823444 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251354 10.109630 6.148702 46 1 0 -0.485235 6.498886 3.638139 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365665 7.427282 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879136 5.595350 2.844233 0.000000 6 N 5.931137 5.179600 6.185637 3.081493 1.348542 7 N 7.626781 5.319691 5.638883 4.495577 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683433 13.136010 9.004235 10.161612 10 C 7.211564 5.837958 6.160119 4.060432 2.081023 11 C 6.590685 4.012593 5.246204 3.808514 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236949 7.970268 9.162781 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721893 10.824804 6.068992 7.046745 22 C 6.069253 9.946380 11.620117 6.954990 7.955338 23 C 6.759236 10.210642 11.198854 6.757182 7.996300 24 C 6.292593 9.301331 9.893108 5.599196 7.131895 25 C 4.977815 7.982390 8.956509 4.461220 6.108792 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998875 6.913076 6.802002 4.783996 3.123128 33 H 6.772057 3.405009 5.057134 4.299322 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036869 6.843446 37 H 4.419114 8.734591 11.356709 6.573218 7.301692 38 H 6.765921 10.809664 12.669693 7.977305 8.806464 39 H 7.118197 9.739929 9.729739 5.786010 7.456254 40 H 4.921997 7.361014 7.945023 3.610149 5.606955 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146858 2.310684 6.149815 3.359343 2.072135 45 H 3.494252 3.840523 6.765637 2.719267 2.043479 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462212 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468039 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430678 0.000000 9 N 9.176243 11.265601 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952644 0.000000 11 C 2.201441 1.321496 5.663029 11.335705 2.085602 12 C 2.431676 3.599827 3.369523 10.035443 3.470145 13 C 3.293659 4.409067 2.965408 10.001792 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241609 7.365602 1.377539 6.858436 6.547511 19 C 8.243665 10.390656 6.482214 1.162477 9.104937 20 C 5.630077 7.867023 2.461139 5.389752 6.853877 21 C 6.547253 8.798892 3.730689 4.829850 7.727621 22 C 7.270400 9.521150 4.875023 3.508333 8.343529 23 C 7.190195 9.401431 5.085707 2.591207 8.170244 24 C 6.363294 8.532774 4.248313 3.508909 7.344842 25 C 5.530653 7.726754 2.867739 4.831016 6.645494 26 C 4.018182 4.363531 4.421576 11.335375 4.647609 27 C 4.390458 4.473136 5.177653 11.501115 4.770123 28 C 5.474512 5.047085 6.526913 12.814296 5.615489 29 C 6.166178 5.501407 7.202036 13.905310 6.288112 30 C 5.907769 5.408304 6.683562 13.778329 6.195140 31 C 4.902544 4.858828 5.358722 12.559630 5.424324 32 H 2.100207 2.150286 6.356831 9.657804 1.081900 33 H 3.230216 2.148920 6.155732 12.279034 3.145710 34 H 3.253572 5.037687 1.905907 8.155894 4.394442 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898994 8.925762 3.349424 7.712843 8.199068 37 H 6.919438 9.124880 4.072023 5.633690 8.124172 38 H 8.103754 10.335379 5.833618 3.490922 9.145656 39 H 6.619575 8.676563 4.888205 3.492335 7.480506 40 H 5.115181 7.205587 2.520762 5.645365 6.206621 41 H 4.182004 4.544828 4.920312 10.692505 4.576248 42 H 7.113441 6.226759 8.275373 14.906753 7.112740 43 H 6.704647 6.077838 7.445167 14.691802 6.963970 44 H 3.259578 3.955578 4.080088 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208954 3.749305 46 H 5.634810 6.959333 2.985569 9.629312 6.662746 47 H 6.634123 7.914803 3.468628 10.540040 7.738632 48 H 6.076928 6.932234 4.175814 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263888 3.667465 4.342960 19 C 10.374366 8.959082 8.918761 8.913598 9.256469 20 C 7.386071 5.359535 5.276004 4.929745 5.473946 21 C 8.379318 6.405348 6.522843 6.142215 6.763199 22 C 9.258771 7.483811 7.588426 7.339774 7.878749 23 C 9.256596 7.670925 7.620005 7.537296 7.927654 24 C 8.367678 6.824718 6.587845 6.593390 6.867913 25 C 7.390053 5.626427 5.332689 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396938 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625105 6.561818 6.816844 6.309129 7.040331 38 H 10.098464 8.346827 8.551286 8.271045 8.857029 39 H 8.614794 7.279899 6.928058 7.069141 7.210635 40 H 6.836935 5.136333 4.614030 4.607221 4.787268 41 H 4.018380 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846478 8.739525 29 C 6.573671 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479985 7.760442 32 H 6.768053 7.946496 7.060646 8.903933 7.156884 33 H 5.721278 7.616423 7.214049 11.287628 8.079030 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915271 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133235 5.001459 9.872545 6.121828 45 H 2.554159 3.920932 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078165 47 H 2.689343 4.480396 4.393032 9.430203 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021976 7.912634 6.702629 27 C 8.693316 9.599910 9.351895 8.128946 7.045049 28 C 10.076076 10.982817 10.710404 9.465627 8.406326 29 C 10.839065 11.845455 11.699283 10.509161 9.368509 30 C 10.323061 11.429473 11.446216 10.350765 9.121001 31 C 8.969708 10.100028 10.178273 9.135243 7.873610 32 H 7.940012 8.388792 8.111156 7.339539 6.831185 33 H 9.098691 10.063250 10.119446 9.214423 8.156623 34 H 5.101078 5.995404 5.840148 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381815 6.399243 42 H 11.916355 12.911694 12.736605 11.525907 10.407254 43 H 11.054643 12.213256 12.312956 11.263355 10.000953 44 H 7.088656 8.245743 8.555103 7.776969 6.541121 45 H 5.419268 6.517956 6.812286 6.091294 4.901659 46 H 6.433250 7.420244 7.299557 6.144502 4.914659 47 H 6.774063 7.930412 8.086453 7.124104 5.812656 48 H 7.825997 8.928267 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181291 7.195015 33 H 3.148032 3.671378 4.079978 4.070428 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335460 9.140018 10.509812 11.159185 10.518726 38 H 10.049605 10.624900 12.010018 12.843279 12.381190 39 H 8.134115 8.165318 9.447603 10.583600 10.567268 40 H 5.881378 6.107184 7.445999 8.457247 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732510 5.438058 5.221071 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025811 4.972414 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751701 8.539450 5.213480 5.205135 37 H 9.141950 8.403209 9.278396 5.631136 6.814882 38 H 11.035679 9.149048 10.906065 7.020043 8.938925 39 H 9.429251 7.385718 9.487486 5.010191 8.078585 40 H 7.113785 6.459187 7.565729 2.740087 5.624277 41 H 3.368893 5.262545 4.235258 3.170662 4.520358 42 H 3.389605 7.961228 4.837404 6.929718 6.060476 43 H 2.135752 7.984426 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024793 46 H 4.246084 7.405778 6.245000 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801716 10.082854 7.316252 5.416240 42 H 11.087530 12.242314 13.914823 11.558826 9.475833 43 H 9.723425 11.167118 13.133746 11.532074 9.223442 44 H 6.023902 7.103705 9.055092 8.290343 6.096544 45 H 4.826077 5.525889 7.338656 6.660641 4.587113 46 H 5.803141 6.868297 8.444931 6.372322 4.036983 47 H 5.371100 6.958226 8.858584 7.544087 5.157611 48 H 6.700430 8.105742 9.917377 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602780338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000013 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3119 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3251 380. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000086 0.000000632 0.000000167 2 9 0.000000290 0.000001065 0.000000647 3 9 -0.000000333 0.000000501 -0.000000043 4 8 -0.000000157 0.000000019 -0.000000103 5 7 0.000000703 0.000000109 0.000000295 6 7 0.000000805 -0.000000738 0.000000370 7 7 0.000000645 -0.000000447 0.000000484 8 7 -0.000000264 0.000000059 -0.000000065 9 7 -0.000000494 -0.000002010 -0.000001157 10 6 0.000000811 -0.000000717 0.000000386 11 6 0.000000872 0.000000036 0.000000442 12 6 0.000000371 0.000000092 0.000000421 13 6 0.000000108 0.000000285 0.000000153 14 6 -0.000000146 0.000000625 0.000000151 15 6 -0.000000528 0.000000747 -0.000000119 16 6 -0.000000014 0.000000406 0.000000017 17 6 0.000000012 0.000000177 0.000000014 18 6 -0.000000132 -0.000000221 -0.000000112 19 6 -0.000000140 -0.000001886 -0.000000716 20 6 -0.000000222 -0.000000525 -0.000000307 21 6 -0.000000088 -0.000000696 -0.000000459 22 6 -0.000000267 -0.000001033 -0.000000508 23 6 -0.000000477 -0.000001231 -0.000000839 24 6 -0.000000452 -0.000001122 -0.000000956 25 6 -0.000000418 -0.000000749 -0.000000540 26 6 0.000000028 0.000000580 0.000000220 27 6 -0.000000151 0.000000444 0.000000044 28 6 -0.000000137 0.000000602 0.000000174 29 6 -0.000000045 0.000000996 0.000000348 30 6 0.000000138 0.000001135 0.000000495 31 6 0.000000204 0.000000898 0.000000499 32 1 0.000000908 -0.000001031 0.000000275 33 1 0.000000863 0.000000192 0.000000767 34 1 -0.000000196 -0.000000077 -0.000000163 35 1 -0.000000021 0.000000868 0.000000330 36 1 -0.000000006 0.000000122 0.000000051 37 1 0.000000064 -0.000000546 -0.000000183 38 1 -0.000000034 -0.000001250 -0.000000503 39 1 -0.000000565 -0.000001332 -0.000000905 40 1 -0.000000489 -0.000000624 -0.000000565 41 1 -0.000000260 0.000000163 -0.000000142 42 1 -0.000000045 0.000001140 0.000000403 43 1 0.000000239 0.000001400 0.000000723 44 1 0.000000585 0.000000423 0.000000558 45 1 0.000000459 0.000000029 0.000000384 46 1 -0.000000694 0.000000538 -0.000000296 47 1 -0.000000682 0.000000977 -0.000000115 48 1 -0.000000568 0.000000975 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 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 0.000000318 RMS 0.000000059 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= -4.46D-11 DEPred=-1.13D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.70055941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00001 -0.00001 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04391 D14 -1.56082 0.00000 0.00000 0.00002 0.00002 -1.56080 D15 2.57679 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00003 0.00003 -0.60479 D19 -2.64494 0.00000 0.00000 0.00003 0.00003 -2.64492 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000251 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.742119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976613 6.695388 2 9 0 -1.994764 10.815122 2.800207 3 9 0 2.387009 9.360166 -0.036050 4 8 0 1.081042 8.426396 4.479611 5 7 0 1.111811 11.204084 5.090519 6 7 0 2.122455 10.931601 5.940764 7 7 0 2.691220 12.623109 4.552821 8 7 0 -0.489712 7.380862 6.490451 9 7 0 3.765510 4.212368 11.970404 10 6 0 3.042662 11.807322 5.578959 11 6 0 1.467927 12.209541 4.271990 12 6 0 -0.110357 10.433924 5.116190 13 6 0 -0.055253 9.193680 4.184244 14 6 0 -1.352890 8.342833 4.379033 15 6 0 -1.366112 7.118925 3.456150 16 6 0 -1.476017 7.894189 5.808471 17 6 0 -2.183958 7.277361 8.050516 18 6 0 -0.864686 7.031797 7.769186 19 6 0 2.980416 4.692441 11.260117 20 6 0 0.122881 6.437195 8.679385 21 6 0 -0.115364 6.360344 10.059261 22 6 0 0.815482 5.786699 10.908700 23 6 0 2.015174 5.282144 10.387289 24 6 0 2.268675 5.360137 9.011594 25 6 0 1.328046 5.933146 8.170877 26 6 0 0.068983 9.646647 2.734865 27 6 0 1.185386 9.289443 1.978301 28 6 0 1.299930 9.719930 0.665799 29 6 0 0.336121 10.505736 0.054418 30 6 0 -0.782371 10.869070 0.796879 31 6 0 -0.895016 10.438599 2.108455 32 1 0 4.000049 11.862278 6.079855 33 1 0 0.813282 12.606039 3.508353 34 1 0 0.898014 7.979854 5.329453 35 1 0 -2.211509 8.977286 4.142460 36 1 0 -2.733952 7.070010 8.957310 37 1 0 -1.029236 6.767058 10.479617 38 1 0 0.623775 5.734214 11.974951 39 1 0 3.197049 4.969475 8.608851 40 1 0 1.518890 5.987230 7.104942 41 1 0 1.958315 8.675437 2.423418 42 1 0 0.459691 10.823452 -0.974737 43 1 0 -1.569164 11.481948 0.371106 44 1 0 -0.941540 11.084411 4.839195 45 1 0 -0.251351 10.109622 6.148704 46 1 0 -0.485214 6.498877 3.638144 47 1 0 -2.260565 6.517127 3.635739 48 1 0 -1.365640 7.427267 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916291 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441354 3.879127 5.595343 2.844241 0.000000 6 N 5.931132 5.179591 6.185605 3.081487 1.348542 7 N 7.626760 5.319673 5.638890 4.495602 2.190270 8 N 2.553703 5.260915 7.401918 2.757515 4.375124 9 N 9.342811 12.683440 13.136020 9.004242 10.161645 10 C 7.211554 5.837943 6.160095 4.060441 2.081023 11 C 6.590658 4.012578 5.246223 3.808539 1.344526 12 C 4.083903 3.009997 5.825407 2.419677 1.444818 13 C 4.031216 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712556 3.806223 5.595046 2.957282 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333821 9.519682 4.973114 5.919698 18 C 2.540641 6.346761 8.770207 4.068423 5.337581 19 C 8.183174 11.567615 12.236959 7.970275 9.162812 20 C 3.979680 7.629901 9.467251 4.744796 6.048237 21 C 4.695257 8.721873 10.824791 6.068974 7.046714 22 C 6.069254 9.946365 11.620108 6.954977 7.955319 23 C 6.759235 10.210644 11.198862 6.757187 7.996325 24 C 6.292590 9.301350 9.893134 5.599222 7.131962 25 C 4.977812 7.982409 8.956534 4.461249 6.108858 26 C 5.260861 2.372478 3.623988 2.357418 3.010349 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670787 29 C 7.835363 3.614983 2.350884 4.945796 5.143121 30 C 6.922451 2.342249 3.607704 4.795986 4.704838 31 C 5.602144 1.352678 4.066154 3.684582 3.675054 32 H 7.998872 6.913061 6.801967 4.784001 3.123128 33 H 6.772020 3.404993 5.057183 4.299355 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240132 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447727 7.244459 10.599509 6.036866 6.843431 37 H 4.419116 8.734553 11.356681 6.573184 7.301621 38 H 6.765923 10.809639 12.669674 7.977283 8.806421 39 H 7.118194 9.739962 9.729781 5.786053 7.456355 40 H 4.921991 7.361049 7.945067 3.610208 5.607065 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869062 4.502735 2.595553 5.990148 6.112076 43 H 7.364158 2.554667 4.507664 5.765397 5.434859 44 H 4.146824 2.310686 6.149819 3.359343 2.072133 45 H 3.494233 3.840528 6.765634 2.719263 2.043481 46 H 4.204427 4.648747 5.471411 2.622318 5.176761 47 H 3.462231 4.386516 6.569996 3.940021 5.954567 48 H 4.608840 3.468045 4.877594 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442219 6.430699 0.000000 9 N 9.176289 11.265665 7.627330 0.000000 10 C 1.320823 1.357194 5.736030 9.952709 0.000000 11 C 2.201442 1.321495 5.663043 11.335750 2.085602 12 C 2.431677 3.599826 3.369524 10.035455 3.470145 13 C 3.293652 4.409075 2.965410 10.001799 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734100 6.925364 3.169175 10.357323 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981953 17 C 6.029072 8.036059 2.305424 7.756022 7.344842 18 C 5.241622 7.365612 1.377539 6.858435 6.547527 19 C 8.243708 10.390714 6.482214 1.162477 9.104997 20 C 5.630099 7.867046 2.461139 5.389751 6.853906 21 C 6.547231 8.798865 3.730683 4.829850 7.727601 22 C 7.270390 9.521139 4.875019 3.508333 8.343523 23 C 7.190233 9.401479 5.085707 2.591207 8.170295 24 C 6.363378 8.532875 4.248317 3.508909 7.344947 25 C 5.530736 7.726848 2.867744 4.831016 6.645592 26 C 4.018164 4.363533 4.421578 11.335382 4.647597 27 C 4.390432 4.473144 5.177657 11.501124 4.770107 28 C 5.474482 5.047087 6.526916 12.814306 5.615467 29 C 6.166151 5.501399 7.202038 13.905320 6.288087 30 C 5.907747 5.408289 6.683563 13.778337 6.195117 31 C 4.902527 4.858816 5.358723 12.559637 5.424306 32 H 2.100207 2.150286 6.356857 9.657883 1.081900 33 H 3.230217 2.148920 6.155743 12.279074 3.145710 34 H 3.253577 5.037714 1.905910 8.155901 4.394460 35 H 5.082960 6.123493 3.320575 10.941020 6.138318 36 H 6.898994 8.925745 3.349423 7.712838 8.199065 37 H 6.919375 9.124803 4.072013 5.633692 8.124105 38 H 8.103719 10.335337 5.833613 3.490922 9.145620 39 H 6.619697 8.676713 4.888212 3.492334 7.480658 40 H 5.115310 7.205731 2.520772 5.645366 6.206769 41 H 4.181978 4.544846 4.920316 10.692515 4.576238 42 H 7.113413 6.226748 8.275375 14.906762 7.112712 43 H 6.704627 6.077817 7.445167 14.691810 6.963946 44 H 3.259581 3.955572 4.080082 10.965192 4.116275 45 H 2.520682 4.186070 2.760387 9.208961 3.749309 46 H 5.634806 6.959352 2.985561 9.629296 6.662752 47 H 6.634122 7.914811 3.468622 10.540026 7.738636 48 H 6.076918 6.932241 4.175808 11.318459 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965559 2.519000 1.503242 2.479219 17 C 7.206935 4.782675 4.811623 3.912249 4.669279 18 C 6.669370 4.379711 4.263886 3.667465 4.342960 19 C 10.374407 8.959093 8.918767 8.913597 9.256458 20 C 7.386085 5.359533 5.276005 4.929745 5.473942 21 C 8.379285 6.405313 6.522824 6.142209 6.763201 22 C 9.258753 7.483786 7.588413 7.339769 7.878749 23 C 9.256629 7.670932 7.620009 7.537295 7.927644 24 C 8.367758 6.824755 6.587868 6.593394 6.867895 25 C 7.390130 5.626466 5.332714 5.231834 5.558166 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723951 3.582615 2.532694 3.619727 3.661328 28 C 4.385317 4.722783 3.806957 4.766755 4.653930 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660685 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585439 4.860587 5.904311 34 H 4.396962 2.661720 1.921873 2.470146 3.062144 35 H 4.899234 2.735833 2.167490 1.093492 2.153886 36 H 8.125441 5.740503 5.870908 4.948539 5.668875 37 H 8.625026 6.561753 6.816807 6.309116 7.040340 38 H 10.098418 8.346785 8.551262 8.271038 8.857033 39 H 8.614916 7.279960 6.928097 7.069148 7.210611 40 H 6.837058 5.136406 4.614079 4.607230 4.787238 41 H 4.018406 3.823964 2.724617 3.859939 3.813276 42 H 5.519595 6.129934 5.434742 6.172664 6.057214 43 H 4.997020 5.073687 4.697672 5.095517 5.347401 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068624 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707061 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025733 2.501355 3.715886 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798545 24 C 5.541131 4.942202 3.762444 2.451172 2.423809 25 C 4.158055 3.762389 2.485250 3.716595 1.401809 26 C 3.860724 6.240625 5.749223 10.281076 6.755798 27 C 4.868265 7.229988 6.544777 10.512215 7.359942 28 C 6.122605 8.522773 7.897451 11.846487 8.739528 29 C 6.573671 8.983918 8.545632 12.897843 9.538791 30 C 5.869167 8.214625 7.958926 12.719617 9.088173 31 C 4.527881 6.852946 6.606897 11.479991 7.760442 32 H 6.768064 7.946503 7.060668 8.904006 7.156921 33 H 5.721273 7.616396 7.214044 11.287663 8.079038 34 H 2.423391 4.170879 3.155665 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825934 2.737577 2.728296 4.581542 2.162642 38 H 6.862950 5.066148 4.646256 2.673955 3.406733 39 H 6.183335 5.881608 4.632052 2.674488 3.407300 40 H 3.779788 4.033563 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264832 9.746598 6.893160 42 H 7.638028 10.050812 9.622204 13.915280 10.609183 43 H 6.515032 8.776666 8.662085 13.614942 9.866106 44 H 3.376786 5.133207 5.001443 9.872551 6.121819 45 H 2.554156 3.920913 3.532017 8.118910 4.475613 46 H 2.763857 4.791742 4.182525 8.565528 5.078158 47 H 2.689345 4.480410 4.393034 9.430190 5.579029 48 H 3.434342 5.703705 5.399233 10.233808 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029978 9.070173 9.021981 7.912658 6.702653 27 C 8.693301 9.599899 9.351902 8.128971 7.045074 28 C 10.076061 10.982806 10.710410 9.465652 8.406350 29 C 10.839050 11.845443 11.699288 10.509184 9.368532 30 C 10.323044 11.429460 11.446220 10.350786 9.121023 31 C 8.969690 10.100014 10.178277 9.135264 7.873631 32 H 7.939999 8.388795 8.111219 7.339659 6.831294 33 H 9.098653 10.063227 10.119473 9.214495 8.156691 34 H 5.101062 5.995393 5.840153 4.722266 3.528120 35 H 6.800790 8.069977 8.397429 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287050 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036087 8.656841 7.381842 6.399271 42 H 11.916340 12.911683 12.736611 11.525930 10.407276 43 H 11.054624 12.213242 12.312959 11.263375 10.000973 44 H 7.088615 8.245712 8.555104 7.776999 6.541151 45 H 5.419228 6.517926 6.812289 6.091328 4.901697 46 H 6.433252 7.420242 7.299544 6.144478 4.914634 47 H 6.774076 7.930419 8.086442 7.124076 5.812627 48 H 7.825998 8.928265 8.927685 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617051 5.600407 6.418123 7.181258 7.194987 33 H 3.148057 3.671420 4.080021 4.070457 3.593781 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294815 8.306242 9.593928 10.024523 9.210547 37 H 8.335425 9.139986 10.509781 11.159153 10.518691 38 H 10.049582 10.624879 12.009997 12.843257 12.381166 39 H 8.134154 8.165360 9.447644 10.583639 10.567304 40 H 5.881423 6.107232 7.446043 8.457288 8.301796 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321371 3.651471 4.732521 5.438069 5.221080 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662847 3.187461 3.923795 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462239 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025827 4.972441 0.000000 35 H 2.829446 7.117593 4.766476 3.474616 0.000000 36 H 7.850853 8.751706 8.539415 5.213477 5.205135 37 H 9.141913 8.403148 9.278313 5.631107 6.814869 38 H 11.035655 9.149018 10.906014 7.020024 8.938918 39 H 9.429287 7.385890 9.487599 5.010229 8.078596 40 H 7.113825 6.459345 7.565841 2.740146 5.624287 41 H 3.368892 5.262525 4.235306 3.170664 4.520359 42 H 3.389605 7.961191 4.837431 6.929718 6.060474 43 H 2.135752 7.984398 4.096578 6.552621 4.572642 44 H 2.806453 5.153991 2.676918 3.641783 2.556997 45 H 4.104405 4.599015 3.786422 2.555019 3.024801 46 H 4.246091 7.405782 6.245027 2.639534 3.062179 47 H 4.424394 8.587178 6.821994 3.871028 2.512281 48 H 3.062551 7.870443 5.725257 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305484 0.000000 38 H 4.707955 2.456672 0.000000 39 H 6.301623 4.959089 4.305484 0.000000 40 H 4.763438 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801688 10.082834 7.316296 5.416291 42 H 11.087527 12.242282 13.914801 11.558865 9.475873 43 H 9.723417 11.167082 13.133721 11.532109 9.223478 44 H 6.023872 7.103632 9.055044 8.290397 6.096604 45 H 4.826057 5.525817 7.338609 6.660698 4.587184 46 H 5.803149 6.868307 8.444934 6.372289 4.036943 47 H 5.371116 6.958254 8.858601 7.544046 5.157561 48 H 6.700439 8.105747 9.917379 8.081572 5.697129 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393236 6.056358 4.762129 4.403985 47 H 4.891520 6.870278 5.982082 4.903898 4.822650 48 H 3.550612 5.129086 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597613743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000025 0.000012 -0.000017 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 3442. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000074 0.000000558 0.000000294 2 9 0.000000357 0.000001054 0.000000633 3 9 -0.000000299 0.000000470 -0.000000048 4 8 -0.000000065 -0.000000044 -0.000000059 5 7 0.000000599 -0.000000410 0.000000562 6 7 0.000000410 -0.000000291 0.000000153 7 7 0.000001295 -0.000000395 0.000000559 8 7 -0.000000043 -0.000000060 -0.000000149 9 7 -0.000000421 -0.000002058 -0.000001089 10 6 0.000000850 -0.000000666 0.000000258 11 6 0.000000661 -0.000000189 0.000000693 12 6 0.000000548 0.000000298 0.000000339 13 6 -0.000000038 0.000000373 0.000000174 14 6 -0.000000144 0.000000581 0.000000084 15 6 -0.000000574 0.000000851 -0.000000063 16 6 -0.000000321 0.000000384 0.000000125 17 6 -0.000000122 0.000000129 0.000000008 18 6 -0.000000161 0.000000001 -0.000000229 19 6 -0.000000546 -0.000001594 -0.000001093 20 6 -0.000000192 -0.000000541 -0.000000443 21 6 -0.000000093 -0.000000751 -0.000000265 22 6 -0.000000132 -0.000001157 -0.000000543 23 6 -0.000000235 -0.000001373 -0.000000733 24 6 -0.000000419 -0.000001129 -0.000000626 25 6 -0.000000405 -0.000000704 -0.000000585 26 6 0.000000001 0.000000540 0.000000236 27 6 -0.000000129 0.000000390 0.000000077 28 6 -0.000000205 0.000000682 0.000000048 29 6 0.000000002 0.000000961 0.000000380 30 6 0.000000131 0.000001113 0.000000597 31 6 0.000000076 0.000000947 0.000000418 32 1 0.000000887 -0.000001025 0.000000244 33 1 0.000000792 0.000000295 0.000000618 34 1 -0.000000098 -0.000000160 -0.000000149 35 1 -0.000000005 0.000000888 0.000000323 36 1 -0.000000063 0.000000139 -0.000000000 37 1 0.000000035 -0.000000612 -0.000000183 38 1 -0.000000090 -0.000001271 -0.000000555 39 1 -0.000000586 -0.000001248 -0.000000931 40 1 -0.000000441 -0.000000573 -0.000000573 41 1 -0.000000254 0.000000130 -0.000000109 42 1 -0.000000050 0.000001140 0.000000409 43 1 0.000000258 0.000001397 0.000000718 44 1 0.000000569 0.000000435 0.000000640 45 1 0.000000465 0.000000006 0.000000288 46 1 -0.000000654 0.000000531 -0.000000278 47 1 -0.000000662 0.000000980 -0.000000116 48 1 -0.000000565 0.000000979 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000286 RMS 0.000000063 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 5.00D-12 DEPred=-2.74D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.73254601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045114D-03 Quartic linear search produced a step of -0.55838. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 -0.00000 -0.00000 3.23720 R3 2.55619 -0.00000 -0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 -0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85601 0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11185 0.00000 -0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 0.00000 1.95976 A9 2.01001 -0.00000 -0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 -0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.442079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976607 6.695388 2 9 0 -1.994764 10.815129 2.800208 3 9 0 2.386999 9.360155 -0.036055 4 8 0 1.081038 8.426396 4.479610 5 7 0 1.111818 11.204078 5.090521 6 7 0 2.122452 10.931595 5.940779 7 7 0 2.691246 12.623082 4.552821 8 7 0 -0.489714 7.380868 6.490453 9 7 0 3.765521 4.212388 11.970405 10 6 0 3.042671 11.807304 5.578970 11 6 0 1.467952 12.209522 4.271983 12 6 0 -0.110355 10.433928 5.116189 13 6 0 -0.055256 9.193682 4.184244 14 6 0 -1.352895 8.342838 4.379035 15 6 0 -1.366123 7.118932 3.456150 16 6 0 -1.476021 7.894192 5.808473 17 6 0 -2.183962 7.277354 8.050514 18 6 0 -0.864689 7.031797 7.769186 19 6 0 2.980423 4.692457 11.260117 20 6 0 0.122880 6.437198 8.679384 21 6 0 -0.115380 6.360312 10.059257 22 6 0 0.815469 5.786672 10.908695 23 6 0 2.015178 5.282155 10.387289 24 6 0 2.268695 5.360181 9.011599 25 6 0 1.328063 5.933185 8.170881 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289438 1.978299 28 6 0 1.299922 9.719923 0.665795 29 6 0 0.336116 10.505732 0.054416 30 6 0 -0.782374 10.869071 0.796878 31 6 0 -0.895018 10.438602 2.108455 32 1 0 4.000054 11.862256 6.079875 33 1 0 0.813317 12.606017 3.508336 34 1 0 0.898010 7.979856 5.329453 35 1 0 -2.211513 8.977295 4.142465 36 1 0 -2.733958 7.070000 8.957307 37 1 0 -1.029267 6.766995 10.479610 38 1 0 0.623750 5.734161 11.974942 39 1 0 3.197083 4.969549 8.608859 40 1 0 1.518919 5.987294 7.104950 41 1 0 1.958306 8.675429 2.423415 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481951 0.371105 44 1 0 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6.333826 9.519681 4.973115 5.919703 18 C 2.540641 6.346764 8.770205 4.068423 5.337579 19 C 8.183174 11.567612 12.236954 7.970272 9.162795 20 C 3.979680 7.629902 9.467248 4.744795 6.048230 21 C 4.695256 8.721884 10.824798 6.068984 7.046731 22 C 6.069253 9.946374 11.620113 6.954984 7.955330 23 C 6.759236 10.210643 11.198858 6.757184 7.996311 24 C 6.292591 9.301339 9.893120 5.599208 7.131925 25 C 4.977814 7.982398 8.956521 4.461233 6.108821 26 C 5.260864 2.372478 3.623988 2.357418 3.010353 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835365 3.614983 2.350884 4.945795 5.143127 30 C 6.922455 2.342249 3.607704 4.795986 4.704844 31 C 5.602148 1.352677 4.066154 3.684582 3.675059 32 H 7.998871 6.913070 6.801989 4.783999 3.123128 33 H 6.772040 3.405003 5.057154 4.299335 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240125 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843437 37 H 4.419115 8.734574 11.356696 6.573203 7.301660 38 H 6.765922 10.809653 12.669685 7.977296 8.806445 39 H 7.118196 9.739944 9.729758 5.786029 7.456299 40 H 4.921994 7.361030 7.945042 3.610175 5.607003 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112082 43 H 7.364163 2.554668 4.507664 5.765397 5.434866 44 H 4.146842 2.310685 6.149817 3.359343 2.072134 45 H 3.494242 3.840525 6.765636 2.719265 2.043480 46 H 4.204422 4.648744 5.471404 2.622319 5.176758 47 H 3.462221 4.386515 6.569993 3.940022 5.954566 48 H 4.608835 3.468041 4.877592 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430687 0.000000 9 N 9.176263 11.265628 7.627330 0.000000 10 C 1.320823 1.357194 5.736016 9.952672 0.000000 11 C 2.201441 1.321495 5.663035 11.335725 2.085602 12 C 2.431676 3.599826 3.369523 10.035449 3.470145 13 C 3.293656 4.409071 2.965409 10.001796 4.286425 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925358 3.169178 10.357330 6.776773 16 C 4.710874 6.426910 1.304377 8.888129 5.981947 17 C 6.029068 8.036063 2.305424 7.756024 7.344839 18 C 5.241613 7.365605 1.377539 6.858436 6.547516 19 C 8.243684 10.390681 6.482214 1.162477 9.104963 20 C 5.630085 7.867032 2.461139 5.389751 6.853888 21 C 6.547242 8.798878 3.730686 4.829850 7.727610 22 C 7.270395 9.521144 4.875021 3.508333 8.343525 23 C 7.190211 9.401451 5.085707 2.591207 8.170265 24 C 6.363331 8.532818 4.248314 3.508909 7.344887 25 C 5.530689 7.726794 2.867741 4.831016 6.645537 26 C 4.018175 4.363532 4.421577 11.335379 4.647604 27 C 4.390448 4.473140 5.177655 11.501119 4.770117 28 C 5.474500 5.047086 6.526915 12.814301 5.615481 29 C 6.166168 5.501405 7.202037 13.905315 6.288103 30 C 5.907760 5.408298 6.683562 13.778333 6.195132 31 C 4.902537 4.858823 5.358723 12.559634 5.424317 32 H 2.100207 2.150286 6.356842 9.657837 1.081900 33 H 3.230217 2.148920 6.155737 12.279052 3.145710 34 H 3.253574 5.037698 1.905908 8.155898 4.394450 35 H 5.082959 6.123495 3.320575 10.941019 6.138318 36 H 6.898991 8.925752 3.349423 7.712841 8.199064 37 H 6.919409 9.124845 4.072018 5.633691 8.124141 38 H 8.103738 10.335360 5.833616 3.490922 9.145638 39 H 6.619629 8.676629 4.888208 3.492335 7.480573 40 H 5.115238 7.205650 2.520766 5.645366 6.206686 41 H 4.181994 4.544835 4.920314 10.692510 4.576244 42 H 7.113430 6.226755 8.275374 14.906758 7.112729 43 H 6.704639 6.077831 7.445167 14.691806 6.963961 44 H 3.259579 3.955575 4.080086 10.965189 4.116275 45 H 2.520678 4.186070 2.760387 9.208958 3.749307 46 H 5.634809 6.959341 2.985566 9.629305 6.662748 47 H 6.634123 7.914806 3.468625 10.540033 7.738634 48 H 6.076925 6.932237 4.175811 11.318466 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965562 2.519001 1.503242 2.479219 17 C 7.206944 4.782684 4.811626 3.912249 4.669276 18 C 6.669368 4.379715 4.263887 3.667465 4.342960 19 C 10.374384 8.959087 8.918764 8.913598 9.256464 20 C 7.386077 5.359535 5.276005 4.929745 5.473944 21 C 8.379303 6.405333 6.522835 6.142213 6.763200 22 C 9.258762 7.483800 7.588421 7.339772 7.878749 23 C 9.256610 7.670929 7.620007 7.537295 7.927650 24 C 8.367713 6.824735 6.587855 6.593392 6.867904 25 C 7.390086 5.626444 5.332700 5.231832 5.558176 26 C 3.299725 2.514494 1.523586 2.534747 2.994848 27 C 3.723940 3.582616 2.532694 3.619726 3.661325 28 C 4.385308 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081932 4.350877 5.121835 5.093116 30 C 4.351681 4.392881 3.848360 4.420316 4.634224 31 C 3.660688 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211550 6.628215 7.627510 33 H 1.081163 2.855930 3.585429 4.860585 5.904302 34 H 4.396948 2.661720 1.921873 2.470147 3.062148 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125453 5.740513 5.870911 4.948538 5.668870 37 H 8.625070 6.561789 6.816828 6.309123 7.040335 38 H 10.098443 8.346809 8.551276 8.271042 8.857031 39 H 8.614848 7.279927 6.928076 7.069144 7.210624 40 H 6.836989 5.136366 4.614052 4.607225 4.787255 41 H 4.018390 3.823965 2.724617 3.859938 3.813273 42 H 5.519594 6.129934 5.434742 6.172663 6.057210 43 H 4.997028 5.073687 4.697672 5.095518 5.347398 44 H 2.719044 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176351 2.732519 4.175739 46 H 6.068613 4.220158 2.782993 2.168397 1.092503 47 H 6.834470 4.707062 3.511153 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942205 3.762444 2.451172 2.423810 25 C 4.158053 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281072 6.755797 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122605 8.522773 7.897450 11.846482 8.739527 29 C 6.573671 8.983919 8.545632 12.897839 9.538790 30 C 5.869168 8.214628 7.958927 12.719614 9.088173 31 C 4.527882 6.852950 6.606899 11.479988 7.760442 32 H 6.768057 7.946496 7.060654 8.903964 7.156898 33 H 5.721276 7.616410 7.214047 11.287643 8.079033 34 H 2.423391 4.170879 3.155665 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825939 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066145 4.646256 2.673955 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893157 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515033 8.776669 8.662087 13.614939 9.866106 44 H 3.376794 5.133222 5.001452 9.872549 6.121824 45 H 2.554157 3.920922 3.532022 8.118908 4.475616 46 H 2.763857 4.791739 4.182526 8.565536 5.078162 47 H 2.689344 4.480403 4.393033 9.430197 5.579030 48 H 3.434342 5.703702 5.399234 10.233814 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021979 7.912645 6.702640 27 C 8.693309 9.599906 9.351898 8.128957 7.045060 28 C 10.076070 10.982812 10.710407 9.465638 8.406336 29 C 10.839059 11.845450 11.699285 10.509172 9.368519 30 C 10.323054 11.429468 11.446218 10.350774 9.121011 31 C 8.969700 10.100022 10.178275 9.135252 7.873619 32 H 7.940004 8.388791 8.111182 7.339591 6.831232 33 H 9.098674 10.063240 10.119457 9.214454 8.156652 34 H 5.101071 5.995400 5.840151 4.722253 3.528105 35 H 6.800794 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272147 5.287056 4.290784 37 H 1.085025 2.132650 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036093 8.656837 7.381827 6.399256 42 H 11.916348 12.911690 12.736608 11.525917 10.407264 43 H 11.054635 12.213250 12.312958 11.263364 10.000962 44 H 7.088639 8.245730 8.555104 7.776983 6.541135 45 H 5.419251 6.517943 6.812288 6.091310 4.901676 46 H 6.433251 7.420243 7.299551 6.144491 4.914648 47 H 6.774068 7.930415 8.086448 7.124091 5.812643 48 H 7.825997 8.928266 8.927691 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617061 5.600421 6.418143 7.181278 7.195005 33 H 3.148042 3.671395 4.079995 4.070440 3.593774 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100513 36 H 7.294818 8.306242 9.593928 10.024524 9.210550 37 H 8.335445 9.140004 10.509799 11.159171 10.518711 38 H 10.049595 10.624891 12.010009 12.843270 12.381180 39 H 8.134132 8.165337 9.447621 10.583618 10.567284 40 H 5.881398 6.107205 7.446019 8.457265 8.301775 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321367 3.651465 4.732515 5.438063 5.221075 47 H 4.004029 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462252 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025818 4.972425 0.000000 35 H 2.829447 7.117592 4.766481 3.474616 0.000000 36 H 7.850857 8.751700 8.539434 5.213478 5.205135 37 H 9.141934 8.403179 9.278360 5.631123 6.814876 38 H 11.035669 9.149033 10.906043 7.020035 8.938922 39 H 9.429267 7.385793 9.487535 5.010209 8.078590 40 H 7.113803 6.459256 7.565778 2.740113 5.624281 41 H 3.368893 5.262537 4.235277 3.170663 4.520359 42 H 3.389605 7.961214 4.837415 6.929718 6.060475 43 H 2.135752 7.984415 4.096579 6.552621 4.572643 44 H 2.806451 5.153990 2.676926 3.641785 2.557000 45 H 4.104403 4.599012 3.786426 2.555021 3.024795 46 H 4.246087 7.405780 6.245011 2.639538 3.062179 47 H 4.424393 8.587176 6.821989 3.871030 2.512282 48 H 3.062548 7.870448 5.725246 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456670 0.000000 39 H 6.301631 4.959089 4.305484 0.000000 40 H 4.763448 4.299943 4.958047 2.472607 0.000000 41 H 8.202834 8.801704 10.082845 7.316272 5.416263 42 H 11.087528 12.242301 13.914813 11.558843 9.475851 43 H 9.723421 11.167102 13.133735 11.532090 9.223458 44 H 6.023888 7.103673 9.055072 8.290367 6.096571 45 H 4.826066 5.525857 7.338636 6.660667 4.587145 46 H 5.803146 6.868302 8.444932 6.372307 4.036965 47 H 5.371108 6.958238 8.858592 7.544068 5.157589 48 H 6.700434 8.105744 9.917378 8.081584 5.697143 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986094 4.529431 0.000000 45 H 4.562596 7.194341 6.082806 1.772396 0.000000 46 H 3.490525 6.393230 6.056354 4.762131 4.403986 47 H 4.891517 6.870276 5.982081 4.903901 4.822648 48 H 3.550612 5.129083 4.542024 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600649735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2431 611. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 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 -0.000000258 0.000000683 0.000000194 2 9 0.000000329 0.000001060 0.000000627 3 9 -0.000000307 0.000000488 -0.000000057 4 8 -0.000000112 0.000000008 -0.000000103 5 7 0.000000436 -0.000000173 0.000000352 6 7 0.000000759 -0.000000633 0.000000346 7 7 0.000000872 -0.000000556 0.000000670 8 7 -0.000000331 -0.000000061 0.000000178 9 7 -0.000000484 -0.000002038 -0.000001144 10 6 0.000000863 -0.000000475 0.000000119 11 6 0.000000999 0.000000070 0.000000588 12 6 0.000000427 0.000000110 0.000000391 13 6 0.000000035 0.000000366 0.000000119 14 6 -0.000000156 0.000000640 0.000000037 15 6 -0.000000529 0.000000797 -0.000000099 16 6 0.000000124 0.000000292 0.000000198 17 6 0.000000070 0.000000096 0.000000081 18 6 0.000000095 -0.000000046 -0.000000551 19 6 -0.000000188 -0.000001827 -0.000000761 20 6 -0.000000276 -0.000000508 -0.000000419 21 6 -0.000000085 -0.000000682 -0.000000445 22 6 -0.000000254 -0.000001065 -0.000000456 23 6 -0.000000417 -0.000001262 -0.000000855 24 6 -0.000000458 -0.000001116 -0.000000925 25 6 -0.000000483 -0.000000727 -0.000000539 26 6 0.000000019 0.000000570 0.000000202 27 6 -0.000000183 0.000000437 0.000000090 28 6 -0.000000144 0.000000613 0.000000143 29 6 -0.000000026 0.000000989 0.000000336 30 6 0.000000099 0.000001130 0.000000571 31 6 0.000000175 0.000000891 0.000000497 32 1 0.000000851 -0.000001053 0.000000252 33 1 0.000000795 0.000000227 0.000000701 34 1 -0.000000166 -0.000000148 -0.000000119 35 1 -0.000000032 0.000000879 0.000000322 36 1 -0.000000075 0.000000125 0.000000058 37 1 0.000000045 -0.000000568 -0.000000168 38 1 -0.000000053 -0.000001264 -0.000000509 39 1 -0.000000565 -0.000001304 -0.000000903 40 1 -0.000000468 -0.000000605 -0.000000525 41 1 -0.000000249 0.000000148 -0.000000133 42 1 -0.000000045 0.000001142 0.000000393 43 1 0.000000245 0.000001402 0.000000713 44 1 0.000000574 0.000000433 0.000000592 45 1 0.000000465 0.000000029 0.000000364 46 1 -0.000000682 0.000000538 -0.000000282 47 1 -0.000000685 0.000000974 -0.000000111 48 1 -0.000000566 0.000000976 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000346 RMS 0.000000051 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.09D-11 DEPred=-2.44D-11 R=-8.57D-01 Trust test=-8.57D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.81404841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23720 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 -0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 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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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13183 -0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000129 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.777582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964478 7.976622 6.695392 2 9 0 -1.994761 10.815123 2.800209 3 9 0 2.387009 9.360162 -0.036050 4 8 0 1.081045 8.426396 4.479613 5 7 0 1.111811 11.204090 5.090513 6 7 0 2.122464 10.931609 5.940749 7 7 0 2.691209 12.623125 4.552807 8 7 0 -0.489710 7.380862 6.490454 9 7 0 3.765501 4.212351 11.970407 10 6 0 3.042664 11.807336 5.578938 11 6 0 1.467916 12.209552 4.271985 12 6 0 -0.110353 10.433925 5.116192 13 6 0 -0.055250 9.193681 4.184246 14 6 0 -1.352887 8.342833 4.379035 15 6 0 -1.366108 7.118925 3.456154 16 6 0 -1.476015 7.894191 5.808474 17 6 0 -2.183956 7.277367 8.050519 18 6 0 -0.864685 7.031799 7.769188 19 6 0 2.980408 4.692428 11.260119 20 6 0 0.122880 6.437194 8.679387 21 6 0 -0.115370 6.360333 10.059262 22 6 0 0.815474 5.786684 10.908701 23 6 0 2.015169 5.282136 10.387292 24 6 0 2.268676 5.360138 9.011598 25 6 0 1.328048 5.933150 8.170881 26 6 0 0.068985 9.646647 2.734866 27 6 0 1.185387 9.289441 1.978302 28 6 0 1.299930 9.719927 0.665799 29 6 0 0.336121 10.505732 0.054418 30 6 0 -0.782370 10.869068 0.796880 31 6 0 -0.895014 10.438598 2.108457 32 1 0 4.000055 11.862294 6.079826 33 1 0 0.813262 12.606050 3.508355 34 1 0 0.898017 7.979853 5.329453 35 1 0 -2.211506 8.977287 4.142461 36 1 0 -2.733950 7.070018 8.957314 37 1 0 -1.029245 6.767041 10.479617 38 1 0 0.623763 5.734192 11.974950 39 1 0 3.197052 4.969480 8.608856 40 1 0 1.518896 5.987242 7.104947 41 1 0 1.958316 8.675435 2.423419 42 1 0 0.459690 10.823448 -0.974738 43 1 0 -1.569163 11.481945 0.371106 44 1 0 -0.941541 11.084409 4.839202 45 1 0 -0.251339 10.109622 6.148706 46 1 0 -0.485211 6.498877 3.638149 47 1 0 -2.260562 6.517127 3.635744 48 1 0 -1.365636 7.427265 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916288 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441353 3.879121 5.595342 2.844245 0.000000 6 N 5.931139 5.179585 6.185593 3.081487 1.348542 7 N 7.626759 5.319661 5.638890 4.495611 2.190270 8 N 2.553704 5.260916 7.401918 2.757517 4.375132 9 N 9.342811 12.683444 13.136027 9.004248 10.161664 10 C 7.211560 5.837934 6.160084 4.060445 2.081023 11 C 6.590654 4.012567 5.246230 3.808549 1.344527 12 C 4.083900 3.009997 5.825408 2.419677 1.444818 13 C 4.031215 2.882072 4.878857 1.402546 2.495015 14 C 2.845495 3.002817 5.874926 2.437442 3.842880 15 C 3.712558 3.806225 5.595044 2.957281 5.049731 16 C 1.734629 4.224997 7.157548 2.930473 4.262364 17 C 1.713050 6.333819 9.519682 4.973115 5.919702 18 C 2.540641 6.346761 8.770207 4.068424 5.337589 19 C 8.183174 11.567618 12.236965 7.970280 9.162829 20 C 3.979680 7.629902 9.467252 4.744798 6.048248 21 C 4.695256 8.721876 10.824796 6.068980 7.046732 22 C 6.069253 9.946369 11.620114 6.954983 7.955339 23 C 6.759235 10.210647 11.198867 6.757191 7.996341 24 C 6.292590 9.301350 9.893136 5.599223 7.131972 25 C 4.977813 7.982408 8.956535 4.461250 6.108865 26 C 5.260860 2.372478 3.623988 2.357418 3.010347 27 C 6.418396 3.621682 2.346596 2.648073 3.654743 28 C 7.588167 4.075556 1.343042 4.033151 4.670784 29 C 7.835361 3.614983 2.350884 4.945796 5.143117 30 C 6.922448 2.342249 3.607704 4.795986 4.704833 31 C 5.602141 1.352677 4.066154 3.684582 3.675049 32 H 7.998880 6.913052 6.801951 4.784004 3.123128 33 H 6.772010 3.404980 5.057201 4.299366 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240140 35 H 2.843545 2.286102 6.225182 3.355301 4.111191 36 H 2.447726 7.244456 10.599508 6.036867 6.843433 37 H 4.419114 8.734558 11.356687 6.573191 7.301642 38 H 6.765922 10.809644 12.669682 7.977290 8.806444 39 H 7.118195 9.739961 9.729782 5.786053 7.456362 40 H 4.921993 7.361046 7.945065 3.610204 5.607065 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869060 4.502735 2.595553 5.990148 6.112071 43 H 7.364155 2.554667 4.507664 5.765398 5.434853 44 H 4.146813 2.310688 6.149825 3.359343 2.072133 45 H 3.494235 3.840532 6.765633 2.719260 2.043481 46 H 4.204429 4.648748 5.471411 2.622317 5.176762 47 H 3.462235 4.386517 6.569994 3.940020 5.954567 48 H 4.608842 3.468047 4.877591 3.358105 5.253478 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442233 6.430711 0.000000 9 N 9.176315 11.265700 7.627330 0.000000 10 C 1.320823 1.357194 5.736044 9.952746 0.000000 11 C 2.201441 1.321495 5.663052 11.335776 2.085602 12 C 2.431677 3.599826 3.369526 10.035462 3.470145 13 C 3.293650 4.409077 2.965411 10.001804 4.286424 14 C 4.606384 5.891163 2.475591 10.044287 5.723933 15 C 5.734100 6.925365 3.169173 10.357320 6.776775 16 C 4.710886 6.426917 1.304377 8.888129 5.981960 17 C 6.029084 8.036065 2.305424 7.756022 7.344854 18 C 5.241637 7.365624 1.377539 6.858436 6.547543 19 C 8.243734 10.390747 6.482215 1.162477 9.105032 20 C 5.630119 7.867065 2.461139 5.389751 6.853930 21 C 6.547260 8.798892 3.730684 4.829851 7.727634 22 C 7.270421 9.521170 4.875020 3.508334 8.343560 23 C 7.190257 9.401508 5.085707 2.591207 8.170327 24 C 6.363394 8.532897 4.248316 3.508910 7.344970 25 C 5.530748 7.726864 2.867743 4.831017 6.645610 26 C 4.018157 4.363530 4.421579 11.335388 4.647590 27 C 4.390423 4.473145 5.177658 11.501130 4.770100 28 C 5.474471 5.047083 6.526917 12.814312 5.615455 29 C 6.166140 5.501390 7.202039 13.905325 6.288073 30 C 5.907737 5.408277 6.683563 13.778342 6.195104 31 C 4.902519 4.858807 5.358724 12.559642 5.424296 32 H 2.100206 2.150286 6.356874 9.657928 1.081900 33 H 3.230216 2.148920 6.155748 12.279096 3.145709 34 H 3.253585 5.037727 1.905912 8.155906 4.394471 35 H 5.082962 6.123490 3.320575 10.941021 6.138318 36 H 6.899007 8.925751 3.349423 7.712837 8.199078 37 H 6.919409 9.124833 4.072014 5.633692 8.124141 38 H 8.103754 10.335373 5.833614 3.490922 9.145662 39 H 6.619706 8.676732 4.888211 3.492334 7.480676 40 H 5.115312 7.205739 2.520770 5.645366 6.206776 41 H 4.181970 4.544852 4.920317 10.692521 4.576233 42 H 7.113401 6.226738 8.275376 14.906769 7.112697 43 H 6.704618 6.077803 7.445167 14.691814 6.963931 44 H 3.259582 3.955571 4.080079 10.965195 4.116275 45 H 2.520684 4.186070 2.760389 9.208963 3.749310 46 H 5.634806 6.959357 2.985558 9.629292 6.662754 47 H 6.634124 7.914812 3.468619 10.540020 7.738638 48 H 6.076915 6.932240 4.175806 11.318456 6.976687 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379824 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883176 3.914316 2.559898 1.532917 0.000000 16 C 5.445169 2.965558 2.519000 1.503242 2.479219 17 C 7.206936 4.782673 4.811622 3.912248 4.669279 18 C 6.669376 4.379711 4.263887 3.667464 4.342958 19 C 10.374430 8.959098 8.918771 8.913598 9.256455 20 C 7.386097 5.359536 5.276007 4.929744 5.473939 21 C 8.379304 6.405320 6.522828 6.142210 6.763198 22 C 9.258775 7.483794 7.588418 7.339770 7.878745 23 C 9.256649 7.670937 7.620013 7.537295 7.927641 24 C 8.367773 6.824756 6.587869 6.593393 6.867893 25 C 7.390140 5.626464 5.332713 5.231834 5.558164 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723956 3.582616 2.532694 3.619727 3.661327 28 C 4.385320 4.722784 3.806957 4.766755 4.653929 29 C 4.687412 5.081933 4.350877 5.121835 5.093118 30 C 4.351671 4.392882 3.848360 4.420315 4.634227 31 C 3.660679 3.108405 2.562016 3.123684 3.613647 32 H 3.130592 4.456937 5.211547 6.628219 7.627510 33 H 1.081163 2.855929 3.585443 4.860586 5.904313 34 H 4.396974 2.661721 1.921873 2.470146 3.062141 35 H 4.899230 2.735834 2.167490 1.093492 2.153886 36 H 8.125441 5.740501 5.870908 4.948538 5.668875 37 H 8.625047 6.561763 6.816814 6.309118 7.040337 38 H 10.098443 8.346795 8.551269 8.271039 8.857029 39 H 8.614929 7.279958 6.928096 7.069148 7.210609 40 H 6.837062 5.136399 4.614075 4.607228 4.787238 41 H 4.018416 3.823964 2.724617 3.859938 3.813274 42 H 5.519593 6.129935 5.434742 6.172663 6.057213 43 H 4.997011 5.073688 4.697672 5.095517 5.347401 44 H 2.719037 1.091203 2.188454 2.810195 4.221154 45 H 3.299640 1.091392 2.176351 2.732524 4.175742 46 H 6.068629 4.220157 2.782993 2.168398 1.092502 47 H 6.834475 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236869 2.827198 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735078 6.607125 5.695963 0.000000 20 C 3.594641 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025731 2.501355 3.715886 1.402400 22 C 5.975351 4.403171 3.772238 2.451089 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451172 2.423809 25 C 4.158054 3.762390 2.485250 3.716595 1.401809 26 C 3.860724 6.240624 5.749223 10.281080 6.755799 27 C 4.868265 7.229988 6.544777 10.512220 7.359944 28 C 6.122605 8.522772 7.897451 11.846492 8.739530 29 C 6.573671 8.983916 8.545632 12.897849 9.538793 30 C 5.869167 8.214623 7.958926 12.719621 9.088174 31 C 4.527880 6.852945 6.606897 11.479996 7.760443 32 H 6.768073 7.946519 7.060688 8.904049 7.156949 33 H 5.721271 7.616391 7.214047 11.287682 8.079046 34 H 2.423391 4.170880 3.155666 7.093399 3.768646 35 H 2.118878 4.261854 4.330358 9.796787 5.699572 36 H 3.489535 1.080632 2.215233 6.603768 2.939250 37 H 4.825935 2.737573 2.728296 4.581542 2.162642 38 H 6.862950 5.066146 4.646256 2.673955 3.406734 39 H 6.183335 5.881609 4.632052 2.674488 3.407300 40 H 3.779787 4.033564 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264832 9.746604 6.893162 42 H 7.638028 10.050811 9.622204 13.915285 10.609184 43 H 6.515031 8.776664 8.662085 13.614946 9.866107 44 H 3.376779 5.133197 5.001437 9.872552 6.121815 45 H 2.554158 3.920914 3.532018 8.118912 4.475614 46 H 2.763857 4.791742 4.182522 8.565524 5.078155 47 H 2.689345 4.480410 4.393031 9.430185 5.579025 48 H 3.434342 5.703705 5.399231 10.233805 6.521393 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029983 9.070178 9.021985 7.912659 6.702653 27 C 8.693306 9.599905 9.351906 8.128973 7.045074 28 C 10.076066 10.982811 10.710415 9.465654 8.406350 29 C 10.839054 11.845449 11.699292 10.509186 9.368532 30 C 10.323048 11.429465 11.446224 10.350787 9.121022 31 C 8.969694 10.100019 10.178280 9.135264 7.873630 32 H 7.940038 8.388839 8.111258 7.339686 6.831316 33 H 9.098666 10.063243 10.119489 9.214508 8.156699 34 H 5.101067 5.995399 5.840157 4.722267 3.528120 35 H 6.800792 8.069978 8.397430 7.540841 6.166310 36 H 2.928294 4.248914 5.272143 5.287051 4.290779 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244148 9.036093 8.656846 7.381844 6.399272 42 H 11.916344 12.911688 12.736615 11.525931 10.407276 43 H 11.054628 12.213247 12.312963 11.263376 10.000972 44 H 7.088616 8.245714 8.555104 7.776995 6.541146 45 H 5.419235 6.517932 6.812290 6.091324 4.901691 46 H 6.433247 7.420238 7.299540 6.144475 4.914632 47 H 6.774070 7.930413 8.086438 7.124074 5.812626 48 H 7.825995 8.928262 8.927682 7.816088 6.534621 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617042 5.600395 6.418108 7.181240 7.194972 33 H 3.148063 3.671435 4.080034 4.070464 3.593779 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762246 4.039791 4.996887 5.053578 4.100510 36 H 7.294814 8.306242 9.593927 10.024521 9.210545 37 H 8.335431 9.139992 10.509787 11.159158 10.518697 38 H 10.049589 10.624886 12.010004 12.843264 12.381172 39 H 8.134153 8.165360 9.447644 10.583639 10.567304 40 H 5.881420 6.107229 7.446041 8.457285 8.301793 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741632 3.991300 4.929837 4.986125 4.051182 45 H 3.459951 4.486552 5.711443 6.135337 5.431464 46 H 3.321371 3.651470 4.732521 5.438069 5.221081 47 H 4.004031 4.723071 5.635211 5.956310 5.402184 48 H 2.662847 3.187459 3.923793 4.232186 3.844647 31 32 33 34 35 31 C 0.000000 32 H 6.462228 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025838 4.972452 0.000000 35 H 2.829445 7.117594 4.766470 3.474616 0.000000 36 H 7.850851 8.751724 8.539409 5.213478 5.205134 37 H 9.141919 8.403191 9.278327 5.631114 6.814871 38 H 11.035661 9.149069 10.906034 7.020031 8.938920 39 H 9.429287 7.385911 9.487611 5.010229 8.078595 40 H 7.113822 6.459354 7.565845 2.740141 5.624286 41 H 3.368892 5.262517 4.235324 3.170663 4.520358 42 H 3.389605 7.961172 4.837438 6.929718 6.060472 43 H 2.135752 7.984381 4.096571 6.552620 4.572640 44 H 2.806457 5.153991 2.676916 3.641783 2.556994 45 H 4.104407 4.599017 3.786420 2.555017 3.024807 46 H 4.246092 7.405784 6.245033 2.639530 3.062179 47 H 4.424394 8.587180 6.821994 3.871025 2.512281 48 H 3.062552 7.870439 5.725260 3.737039 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305477 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301625 4.959089 4.305484 0.000000 40 H 4.763441 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801694 10.082842 7.316297 5.416289 42 H 11.087525 12.242288 13.914808 11.558865 9.475870 43 H 9.723415 11.167087 13.133727 11.532109 9.223475 44 H 6.023862 7.103636 9.055049 8.290392 6.096595 45 H 4.826057 5.525828 7.338618 6.660691 4.587173 46 H 5.803150 6.868302 8.444929 6.372287 4.036943 47 H 5.371117 6.958247 8.858594 7.544045 5.157563 48 H 6.700439 8.105744 9.917376 8.081570 5.697128 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477536 5.986104 4.529439 0.000000 45 H 4.562591 7.194343 6.082811 1.772396 0.000000 46 H 3.490529 6.393236 6.056359 4.762128 4.403984 47 H 4.891518 6.870277 5.982082 4.903895 4.822652 48 H 3.550609 5.129085 4.542029 4.412052 4.736136 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303377 0.0724280 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9594132390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000002 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2956 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3143 761. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000386 0.000000468 0.000000261 2 9 0.000000326 0.000001061 0.000000668 3 9 -0.000000337 0.000000485 -0.000000029 4 8 -0.000000063 -0.000000088 -0.000000052 5 7 0.000000902 -0.000000081 0.000000460 6 7 0.000000508 -0.000000372 0.000000205 7 7 0.000001035 -0.000000293 0.000000333 8 7 0.000000003 0.000000116 -0.000000486 9 7 -0.000000403 -0.000002045 -0.000001079 10 6 0.000000801 -0.000000977 0.000000601 11 6 0.000000466 -0.000000216 0.000000516 12 6 0.000000489 0.000000259 0.000000357 13 6 -0.000000023 0.000000348 0.000000216 14 6 -0.000000149 0.000000598 0.000000213 15 6 -0.000000564 0.000000797 -0.000000054 16 6 -0.000000524 0.000000504 -0.000000186 17 6 -0.000000262 0.000000180 0.000000015 18 6 -0.000000421 -0.000000169 0.000000300 19 6 -0.000000658 -0.000001555 -0.000001193 20 6 -0.000000137 -0.000000584 -0.000000305 21 6 -0.000000068 -0.000000788 -0.000000205 22 6 -0.000000103 -0.000001153 -0.000000642 23 6 -0.000000216 -0.000001380 -0.000000676 24 6 -0.000000404 -0.000001153 -0.000000546 25 6 -0.000000326 -0.000000737 -0.000000559 26 6 0.000000020 0.000000538 0.000000284 27 6 -0.000000076 0.000000385 0.000000022 28 6 -0.000000214 0.000000676 0.000000061 29 6 -0.000000002 0.000000959 0.000000402 30 6 0.000000184 0.000001109 0.000000504 31 6 0.000000064 0.000000968 0.000000420 32 1 0.000000955 -0.000000999 0.000000273 33 1 0.000000869 0.000000266 0.000000677 34 1 -0.000000100 -0.000000085 -0.000000178 35 1 0.000000003 0.000000875 0.000000338 36 1 0.000000016 0.000000146 -0.000000032 37 1 0.000000057 -0.000000597 -0.000000198 38 1 -0.000000083 -0.000001256 -0.000000575 39 1 -0.000000595 -0.000001250 -0.000000943 40 1 -0.000000443 -0.000000575 -0.000000657 41 1 -0.000000265 0.000000144 -0.000000119 42 1 -0.000000056 0.000001135 0.000000429 43 1 0.000000257 0.000001394 0.000000728 44 1 0.000000585 0.000000452 0.000000586 45 1 0.000000456 -0.000000019 0.000000302 46 1 -0.000000668 0.000000531 -0.000000294 47 1 -0.000000658 0.000000992 -0.000000117 48 1 -0.000000566 0.000000987 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000076 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= 4.55D-13 DEPred=-9.78D-12 R=-4.65D-02 Trust test=-4.65D-02 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.56360761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27961 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 -0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 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0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000235 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.734834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976599 6.695386 2 9 0 -1.994763 10.815135 2.800210 3 9 0 2.386991 9.360144 -0.036058 4 8 0 1.081034 8.426395 4.479610 5 7 0 1.111825 11.204074 5.090522 6 7 0 2.122451 10.931591 5.940789 7 7 0 2.691266 12.623062 4.552820 8 7 0 -0.489717 7.380873 6.490454 9 7 0 3.765529 4.212405 11.970404 10 6 0 3.042679 11.807290 5.578979 11 6 0 1.467970 12.209508 4.271979 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118939 3.456151 16 6 0 -1.476025 7.894195 5.808474 17 6 0 -2.183967 7.277345 8.050512 18 6 0 -0.864692 7.031796 7.769186 19 6 0 2.980430 4.692470 11.260116 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115392 6.360289 10.059253 22 6 0 0.815459 5.786652 10.908692 23 6 0 2.015183 5.282164 10.387289 24 6 0 2.268710 5.360215 9.011602 25 6 0 1.328075 5.933214 8.170884 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289433 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782375 10.869072 0.796878 31 6 0 -0.895019 10.438604 2.108455 32 1 0 4.000059 11.862240 6.079889 33 1 0 0.813343 12.606002 3.508324 34 1 0 0.898007 7.979857 5.329454 35 1 0 -2.211515 8.977303 4.142469 36 1 0 -2.733964 7.069986 8.957303 37 1 0 -1.029290 6.766948 10.479605 38 1 0 0.623731 5.734121 11.974936 39 1 0 3.197108 4.969605 8.608865 40 1 0 1.518940 5.987343 7.104956 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823442 -0.974742 43 1 0 -1.569165 11.481954 0.371105 44 1 0 -0.941528 11.084427 4.839189 45 1 0 -0.251355 10.109631 6.148701 46 1 0 -0.485235 6.498887 3.638138 47 1 0 -2.260586 6.517144 3.635744 48 1 0 -1.365665 7.427283 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441372 3.879136 5.595351 2.844233 0.000000 6 N 5.931136 5.179600 6.185639 3.081493 1.348542 7 N 7.626781 5.319691 5.638885 4.495577 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683433 13.136008 9.004234 10.161612 10 C 7.211564 5.837958 6.160121 4.060432 2.081023 11 C 6.590686 4.012593 5.246205 3.808514 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806219 5.595038 2.957285 5.049729 16 C 1.734629 4.225001 7.157545 2.930472 4.262361 17 C 1.713050 6.333832 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236948 7.970268 9.162781 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721892 10.824803 6.068991 7.046744 22 C 6.069253 9.946380 11.620116 6.954989 7.955337 23 C 6.759236 10.210642 11.198853 6.757181 7.996300 24 C 6.292592 9.301331 9.893107 5.599195 7.131896 25 C 4.977815 7.982390 8.956509 4.461220 6.108793 26 C 5.260867 2.372478 3.623988 2.357418 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704849 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998875 6.913076 6.802006 4.783997 3.123128 33 H 6.772058 3.405010 5.057135 4.299322 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036869 6.843447 37 H 4.419114 8.734590 11.356708 6.573217 7.301690 38 H 6.765921 10.809663 12.669692 7.977304 8.806462 39 H 7.118197 9.739929 9.729738 5.786010 7.456255 40 H 4.921996 7.361014 7.945022 3.610150 5.606957 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869066 4.502735 2.595553 5.990148 6.112087 43 H 7.364168 2.554668 4.507664 5.765397 5.434871 44 H 4.146859 2.310684 6.149815 3.359343 2.072134 45 H 3.494252 3.840522 6.765638 2.719267 2.043480 46 H 4.204416 4.648741 5.471398 2.622320 5.176756 47 H 3.462211 4.386515 6.569989 3.940023 5.954565 48 H 4.608829 3.468038 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430678 0.000000 9 N 9.176243 11.265600 7.627330 0.000000 10 C 1.320823 1.357194 5.736006 9.952643 0.000000 11 C 2.201441 1.321496 5.663028 11.335704 2.085602 12 C 2.431676 3.599826 3.369523 10.035443 3.470145 13 C 3.293659 4.409067 2.965407 10.001792 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029069 8.036070 2.305424 7.756025 7.344842 18 C 5.241608 7.365602 1.377540 6.858436 6.547510 19 C 8.243664 10.390655 6.482214 1.162477 9.104936 20 C 5.630076 7.867022 2.461139 5.389752 6.853876 21 C 6.547251 8.798890 3.730688 4.829850 7.727619 22 C 7.270398 9.521148 4.875023 3.508333 8.343526 23 C 7.190194 9.401430 5.085707 2.591207 8.170242 24 C 6.363295 8.532774 4.248313 3.508909 7.344843 25 C 5.530654 7.726755 2.867739 4.831016 6.645495 26 C 4.018183 4.363532 4.421576 11.335374 4.647610 27 C 4.390460 4.473137 5.177653 11.501114 4.770125 28 C 5.474513 5.047086 6.526913 12.814295 5.615491 29 C 6.166179 5.501409 7.202036 13.905310 6.288114 30 C 5.907770 5.408305 6.683561 13.778329 6.195142 31 C 4.902544 4.858828 5.358722 12.559630 5.424325 32 H 2.100207 2.150286 6.356830 9.657802 1.081900 33 H 3.230217 2.148920 6.155732 12.279034 3.145710 34 H 3.253571 5.037686 1.905907 8.155894 4.394442 35 H 5.082958 6.123496 3.320574 10.941018 6.138317 36 H 6.898994 8.925762 3.349424 7.712844 8.199068 37 H 6.919435 9.124877 4.072022 5.633690 8.124169 38 H 8.103752 10.335376 5.833618 3.490922 9.145652 39 H 6.619577 8.676565 4.888206 3.492335 7.480508 40 H 5.115184 7.205589 2.520762 5.645366 6.206623 41 H 4.182006 4.544829 4.920311 10.692504 4.576250 42 H 7.113443 6.226761 8.275373 14.906752 7.112742 43 H 6.704648 6.077840 7.445167 14.691802 6.963971 44 H 3.259578 3.955577 4.080088 10.965186 4.116275 45 H 2.520675 4.186071 2.760385 9.208955 3.749305 46 H 5.634811 6.959333 2.985570 9.629312 6.662746 47 H 6.634123 7.914803 3.468628 10.540040 7.738632 48 H 6.076929 6.932234 4.175814 11.318471 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782694 4.811629 3.912249 4.669272 18 C 6.669368 4.379719 4.263889 3.667466 4.342961 19 C 10.374366 8.959083 8.918761 8.913598 9.256469 20 C 7.386071 5.359536 5.276005 4.929746 5.473946 21 C 8.379317 6.405347 6.522842 6.142215 6.763199 22 C 9.258770 7.483811 7.588426 7.339774 7.878749 23 C 9.256595 7.670926 7.620005 7.537296 7.927654 24 C 8.367678 6.824719 6.587845 6.593390 6.867912 25 C 7.390054 5.626428 5.332689 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582617 2.532694 3.619725 3.661322 28 C 4.385303 4.722785 3.806957 4.766754 4.653923 29 C 4.687411 5.081933 4.350877 5.121834 5.093112 30 C 4.351684 4.392881 3.848360 4.420315 4.634221 31 C 3.660690 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396937 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125466 5.740524 5.870915 4.948538 5.668866 37 H 8.625103 6.561817 6.816843 6.309129 7.040332 38 H 10.098462 8.346826 8.551285 8.271045 8.857030 39 H 8.614796 7.279900 6.928059 7.069141 7.210635 40 H 6.836937 5.136335 4.614031 4.607221 4.787267 41 H 4.018380 3.823965 2.724617 3.859936 3.813270 42 H 5.519593 6.129934 5.434741 6.172662 6.057206 43 H 4.997033 5.073686 4.697672 5.095517 5.347395 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732517 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749224 10.281068 6.755797 27 C 4.868263 7.229989 6.544775 10.512205 7.359939 28 C 6.122604 8.522774 7.897450 11.846477 8.739525 29 C 6.573671 8.983921 8.545632 12.897835 9.538789 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852954 6.606900 11.479985 7.760442 32 H 6.768053 7.946495 7.060645 8.903931 7.156883 33 H 5.721278 7.616424 7.214050 11.287628 8.079031 34 H 2.423391 4.170880 3.155665 7.093388 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603774 2.939253 37 H 4.825942 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746588 6.893155 42 H 7.638028 10.050815 9.622204 13.915270 10.609181 43 H 6.515034 8.776673 8.662089 13.614935 9.866107 44 H 3.376800 5.133236 5.001460 9.872546 6.121829 45 H 2.554159 3.920932 3.532027 8.118905 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689342 4.480396 4.393032 9.430203 5.579032 48 H 3.434341 5.703699 5.399234 10.233819 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070186 9.021976 7.912634 6.702629 27 C 8.693315 9.599909 9.351894 8.128946 7.045048 28 C 10.076075 10.982816 10.710403 9.465627 8.406325 29 C 10.839065 11.845455 11.699282 10.509161 9.368509 30 C 10.323061 11.429473 11.446216 10.350764 9.121001 31 C 8.969708 10.100027 10.178272 9.135243 7.873610 32 H 7.940009 8.388789 8.111154 7.339540 6.831186 33 H 9.098690 10.063249 10.119446 9.214423 8.156624 34 H 5.101076 5.995403 5.840148 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244155 9.036096 8.656833 7.381815 6.399243 42 H 11.916354 12.911694 12.736604 11.525906 10.407253 43 H 11.054642 12.213256 12.312955 11.263355 10.000953 44 H 7.088656 8.245743 8.555104 7.776970 6.541122 45 H 5.419268 6.517956 6.812286 6.091295 4.901660 46 H 6.433250 7.420245 7.299557 6.144502 4.914658 47 H 6.774063 7.930412 8.086453 7.124104 5.812655 48 H 7.825997 8.928267 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600432 6.418158 7.181294 7.195017 33 H 3.148032 3.671378 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335459 9.140017 10.509812 11.159185 10.518726 38 H 10.049605 10.624899 12.010017 12.843278 12.381189 39 H 8.134115 8.165318 9.447602 10.583600 10.567267 40 H 5.881379 6.107184 7.445999 8.457247 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911351 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321363 3.651459 4.732508 5.438057 5.221070 47 H 4.004028 4.723067 5.635206 5.956305 5.402180 48 H 2.662844 3.187458 3.923789 4.232180 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025810 4.972414 0.000000 35 H 2.829448 7.117592 4.766484 3.474617 0.000000 36 H 7.850861 8.751701 8.539451 5.213480 5.205135 37 H 9.141949 8.403205 9.278395 5.631135 6.814882 38 H 11.035679 9.149044 10.906063 7.020042 8.938925 39 H 9.429251 7.385720 9.487487 5.010192 8.078585 40 H 7.113786 6.459190 7.565731 2.740088 5.624277 41 H 3.368893 5.262547 4.235258 3.170663 4.520359 42 H 3.389605 7.961231 4.837404 6.929718 6.060476 43 H 2.135752 7.984428 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555021 3.024791 46 H 4.246083 7.405779 6.244999 2.639542 3.062179 47 H 4.424391 8.587175 6.821985 3.871033 2.512282 48 H 3.062544 7.870451 5.725237 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801715 10.082852 7.316252 5.416240 42 H 11.087530 12.242314 13.914822 11.558825 9.475833 43 H 9.723426 11.167117 13.133745 11.532074 9.223443 44 H 6.023904 7.103705 9.055092 8.290344 6.096546 45 H 4.826078 5.525888 7.338656 6.660643 4.587115 46 H 5.803141 6.868298 8.444932 6.372321 4.036982 47 H 5.371100 6.958227 8.858585 7.544086 5.157610 48 H 6.700430 8.105742 9.917378 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490519 6.393224 6.056349 4.762132 4.403987 47 H 4.891514 6.870272 5.982079 4.903904 4.822647 48 H 3.550611 5.129078 4.542019 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602548552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000011 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3104 757. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000246 0.000000666 0.000000167 2 9 0.000000286 0.000001073 0.000000624 3 9 -0.000000325 0.000000496 -0.000000053 4 8 -0.000000221 0.000000068 -0.000000122 5 7 0.000000605 -0.000000013 0.000000370 6 7 0.000000705 -0.000000665 0.000000212 7 7 0.000000754 -0.000000322 0.000000430 8 7 -0.000000263 0.000000002 -0.000000039 9 7 -0.000000455 -0.000002034 -0.000001121 10 6 0.000000789 -0.000000726 0.000000394 11 6 0.000001002 -0.000000077 0.000000617 12 6 0.000000389 0.000000099 0.000000459 13 6 0.000000154 0.000000303 0.000000145 14 6 -0.000000136 0.000000620 0.000000143 15 6 -0.000000512 0.000000735 -0.000000136 16 6 0.000000098 0.000000368 0.000000202 17 6 0.000000039 0.000000190 -0.000000067 18 6 -0.000000108 -0.000000161 -0.000000260 19 6 -0.000000369 -0.000001754 -0.000000920 20 6 -0.000000216 -0.000000493 -0.000000342 21 6 -0.000000110 -0.000000701 -0.000000391 22 6 -0.000000064 -0.000001126 -0.000000545 23 6 -0.000000391 -0.000001276 -0.000000742 24 6 -0.000000484 -0.000001121 -0.000000789 25 6 -0.000000307 -0.000000802 -0.000000584 26 6 0.000000030 0.000000574 0.000000200 27 6 -0.000000199 0.000000458 0.000000073 28 6 -0.000000100 0.000000576 0.000000199 29 6 -0.000000070 0.000001012 0.000000327 30 6 0.000000105 0.000001147 0.000000526 31 6 0.000000258 0.000000871 0.000000507 32 1 0.000000897 -0.000001010 0.000000239 33 1 0.000000861 0.000000187 0.000000753 34 1 -0.000000196 -0.000000092 -0.000000170 35 1 -0.000000024 0.000000857 0.000000325 36 1 -0.000000019 0.000000109 0.000000085 37 1 0.000000016 -0.000000543 -0.000000200 38 1 -0.000000062 -0.000001254 -0.000000535 39 1 -0.000000600 -0.000001296 -0.000000912 40 1 -0.000000519 -0.000000598 -0.000000547 41 1 -0.000000251 0.000000159 -0.000000146 42 1 -0.000000039 0.000001141 0.000000389 43 1 0.000000237 0.000001405 0.000000721 44 1 0.000000570 0.000000399 0.000000567 45 1 0.000000460 0.000000066 0.000000374 46 1 -0.000000708 0.000000546 -0.000000296 47 1 -0.000000694 0.000000966 -0.000000116 48 1 -0.000000570 0.000000971 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 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 0.000000187 RMS 0.000000045 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= -3.09D-11 DEPred=-2.73D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.31259146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.223859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976612 6.695389 2 9 0 -1.994763 10.815126 2.800208 3 9 0 2.387003 9.360158 -0.036053 4 8 0 1.081041 8.426396 4.479611 5 7 0 1.111816 11.204082 5.090518 6 7 0 2.122457 10.931600 5.940767 7 7 0 2.691231 12.623099 4.552817 8 7 0 -0.489713 7.380866 6.490453 9 7 0 3.765513 4.212374 11.970405 10 6 0 3.042668 11.807316 5.578958 11 6 0 1.467938 12.209534 4.271985 12 6 0 -0.110354 10.433926 5.116190 13 6 0 -0.055254 9.193681 4.184244 14 6 0 -1.352892 8.342836 4.379035 15 6 0 -1.366117 7.118929 3.456152 16 6 0 -1.476019 7.894192 5.808473 17 6 0 -2.183960 7.277359 8.050515 18 6 0 -0.864687 7.031798 7.769187 19 6 0 2.980417 4.692446 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115375 6.360322 10.059259 22 6 0 0.815471 5.786678 10.908698 23 6 0 2.015175 5.282148 10.387290 24 6 0 2.268687 5.360163 9.011599 25 6 0 1.328057 5.933170 8.170881 26 6 0 0.068981 9.646647 2.734865 27 6 0 1.185382 9.289440 1.978300 28 6 0 1.299925 9.719925 0.665796 29 6 0 0.336118 10.505732 0.054417 30 6 0 -0.782372 10.869070 0.796879 31 6 0 -0.895016 10.438601 2.108456 32 1 0 4.000055 11.862270 6.079856 33 1 0 0.813295 12.606031 3.508345 34 1 0 0.898013 7.979855 5.329453 35 1 0 -2.211510 8.977291 4.142463 36 1 0 -2.733955 7.070006 8.957309 37 1 0 -1.029258 6.767016 10.479613 38 1 0 0.623756 5.734175 11.974946 39 1 0 3.197070 4.969520 8.608858 40 1 0 1.518909 5.987272 7.104949 41 1 0 1.958310 8.675432 2.423416 42 1 0 0.459687 10.823448 -0.974739 43 1 0 -1.569165 11.481949 0.371106 44 1 0 -0.941536 11.084415 4.839195 45 1 0 -0.251348 10.109625 6.148704 46 1 0 -0.485219 6.498880 3.638144 47 1 0 -2.260570 6.517132 3.635743 48 1 0 -1.365646 7.427271 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916294 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441359 3.879128 5.595345 2.844239 0.000000 6 N 5.931135 5.179592 6.185612 3.081488 1.348542 7 N 7.626766 5.319675 5.638889 4.495597 2.190270 8 N 2.553703 5.260915 7.401917 2.757515 4.375123 9 N 9.342812 12.683439 13.136020 9.004242 10.161641 10 C 7.211558 5.837945 6.160100 4.060440 2.081023 11 C 6.590665 4.012580 5.246220 3.808534 1.344526 12 C 4.083909 3.009996 5.825408 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712553 3.806223 5.595043 2.957282 5.049731 16 C 1.734629 4.224998 7.157547 2.930472 4.262361 17 C 1.713050 6.333823 9.519682 4.973115 5.919703 18 C 2.540641 6.346762 8.770207 4.068424 5.337583 19 C 8.183174 11.567614 12.236958 7.970275 9.162808 20 C 3.979680 7.629902 9.467250 4.744796 6.048237 21 C 4.695256 8.721880 10.824797 6.068982 7.046730 22 C 6.069253 9.946372 11.620114 6.954984 7.955332 23 C 6.759235 10.210644 11.198862 6.757187 7.996322 24 C 6.292591 9.301344 9.893127 5.599214 7.131944 25 C 4.977814 7.982402 8.956527 4.461240 6.108839 26 C 5.260862 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621681 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143123 30 C 6.922452 2.342249 3.607704 4.795986 4.704840 31 C 5.602145 1.352677 4.066154 3.684582 3.675055 32 H 7.998875 6.913063 6.801975 4.784001 3.123128 33 H 6.772028 3.404994 5.057174 4.299348 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240130 35 H 2.843546 2.286102 6.225183 3.355301 4.111192 36 H 2.447726 7.244461 10.599508 6.036868 6.843436 37 H 4.419115 8.734567 11.356692 6.573198 7.301651 38 H 6.765922 10.809649 12.669684 7.977293 8.806443 39 H 7.118195 9.739951 9.729769 5.786039 7.456324 40 H 4.921993 7.361037 7.945052 3.610188 5.607029 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112078 43 H 7.364160 2.554668 4.507664 5.765397 5.434861 44 H 4.146831 2.310686 6.149819 3.359343 2.072134 45 H 3.494239 3.840527 6.765635 2.719263 2.043480 46 H 4.204424 4.648746 5.471407 2.622319 5.176760 47 H 3.462226 4.386517 6.569994 3.940021 5.954567 48 H 4.608837 3.468044 4.877592 3.358107 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442217 6.430696 0.000000 9 N 9.176283 11.265656 7.627330 0.000000 10 C 1.320823 1.357194 5.736026 9.952700 0.000000 11 C 2.201441 1.321495 5.663041 11.335744 2.085602 12 C 2.431677 3.599826 3.369524 10.035454 3.470145 13 C 3.293653 4.409074 2.965410 10.001799 4.286424 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925362 3.169176 10.357325 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029074 8.036064 2.305424 7.756023 7.344845 18 C 5.241622 7.365612 1.377539 6.858436 6.547526 19 C 8.243703 10.390706 6.482214 1.162477 9.104989 20 C 5.630098 7.867045 2.461139 5.389751 6.853904 21 C 6.547248 8.798882 3.730685 4.829850 7.727618 22 C 7.270404 9.521153 4.875021 3.508333 8.343537 23 C 7.190229 9.401473 5.085707 2.591207 8.170289 24 C 6.363356 8.532850 4.248315 3.508909 7.344920 25 C 5.530712 7.726822 2.867742 4.831016 6.645566 26 C 4.018168 4.363532 4.421578 11.335382 4.647599 27 C 4.390438 4.473143 5.177656 11.501124 4.770111 28 C 5.474489 5.047086 6.526916 12.814305 5.615471 29 C 6.166157 5.501400 7.202038 13.905319 6.288092 30 C 5.907751 5.408291 6.683563 13.778337 6.195121 31 C 4.902530 4.858817 5.358723 12.559637 5.424309 32 H 2.100207 2.150286 6.356854 9.657872 1.081900 33 H 3.230216 2.148920 6.155741 12.279069 3.145710 34 H 3.253577 5.037709 1.905910 8.155901 4.394457 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.898998 8.925752 3.349423 7.712839 8.199069 37 H 6.919407 9.124838 4.072017 5.633691 8.124139 38 H 8.103742 10.335363 5.833615 3.490922 9.145645 39 H 6.619660 8.676671 4.888210 3.492334 7.480614 40 H 5.115268 7.205687 2.520768 5.645366 6.206723 41 H 4.181984 4.544843 4.920316 10.692515 4.576240 42 H 7.113419 6.226750 8.275375 14.906762 7.112717 43 H 6.704631 6.077820 7.445167 14.691809 6.963950 44 H 3.259581 3.955573 4.080083 10.965192 4.116275 45 H 2.520681 4.186070 2.760387 9.208960 3.749308 46 H 5.634807 6.959348 2.985563 9.629299 6.662751 47 H 6.634123 7.914809 3.468623 10.540028 7.738635 48 H 6.076920 6.932239 4.175809 11.318461 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379819 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965560 2.519001 1.503242 2.479219 17 C 7.206941 4.782680 4.811625 3.912248 4.669277 18 C 6.669371 4.379714 4.263887 3.667465 4.342959 19 C 10.374402 8.959092 8.918767 8.913598 9.256460 20 C 7.386084 5.359535 5.276006 4.929745 5.473942 21 C 8.379302 6.405327 6.522832 6.142211 6.763199 22 C 9.258766 7.483797 7.588419 7.339771 7.878747 23 C 9.256625 7.670932 7.620009 7.537295 7.927646 24 C 8.367737 6.824743 6.587861 6.593392 6.867899 25 C 7.390108 5.626453 5.332706 5.231833 5.558171 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723947 3.582616 2.532694 3.619727 3.661326 28 C 4.385314 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634226 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585435 4.860586 5.904307 34 H 4.396957 2.661720 1.921873 2.470146 3.062145 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125448 5.740509 5.870910 4.948538 5.668872 37 H 8.625059 6.561778 6.816822 6.309121 7.040336 38 H 10.098441 8.346803 8.551273 8.271041 8.857030 39 H 8.614881 7.279940 6.928084 7.069146 7.210618 40 H 6.837019 5.136380 4.614062 4.607226 4.787248 41 H 4.018401 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057212 43 H 4.997022 5.073687 4.697672 5.095517 5.347400 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068620 4.220158 2.782993 2.168398 1.092502 47 H 6.834473 4.707062 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240626 5.749224 10.281075 6.755798 27 C 4.868265 7.229989 6.544777 10.512214 7.359942 28 C 6.122605 8.522773 7.897451 11.846487 8.739528 29 C 6.573671 8.983918 8.545633 12.897843 9.538792 30 C 5.869168 8.214626 7.958927 12.719617 9.088174 31 C 4.527881 6.852948 6.606898 11.479991 7.760443 32 H 6.768063 7.946505 7.060667 8.903996 7.156917 33 H 5.721274 7.616403 7.214047 11.287658 8.079038 34 H 2.423391 4.170880 3.155666 7.093395 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183334 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746598 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609183 43 H 6.515032 8.776667 8.662086 13.614941 9.866107 44 H 3.376788 5.133213 5.001446 9.872550 6.121821 45 H 2.554157 3.920919 3.532021 8.118910 4.475615 46 H 2.763857 4.791739 4.182524 8.565531 5.078159 47 H 2.689344 4.480405 4.393032 9.430192 5.579028 48 H 3.434342 5.703703 5.399233 10.233810 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070180 9.021981 7.912651 6.702645 27 C 8.693308 9.599905 9.351902 8.128964 7.045066 28 C 10.076068 10.982812 10.710410 9.465645 8.406343 29 C 10.839057 11.845449 11.699288 10.509178 9.368525 30 C 10.323051 11.429466 11.446220 10.350780 9.121016 31 C 8.969697 10.100020 10.178277 9.135257 7.873624 32 H 7.940016 8.388808 8.111211 7.339628 6.831265 33 H 9.098669 10.063240 10.119469 9.214476 8.156671 34 H 5.101069 5.995399 5.840153 4.722259 3.528111 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248914 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244149 9.036093 8.656841 7.381835 6.399263 42 H 11.916346 12.911689 12.736611 11.525923 10.407269 43 H 11.054632 12.213249 12.312960 11.263369 10.000966 44 H 7.088630 8.245724 8.555104 7.776988 6.541140 45 H 5.419244 6.517938 6.812289 6.091316 4.901683 46 H 6.433249 7.420241 7.299546 6.144484 4.914641 47 H 6.774069 7.930414 8.086444 7.124084 5.812636 48 H 7.825996 8.928264 8.927687 7.816094 6.534627 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617054 5.600411 6.418130 7.181264 7.194992 33 H 3.148051 3.671412 4.080012 4.070451 3.593777 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762247 4.039792 4.996889 5.053579 4.100512 36 H 7.294817 8.306242 9.593928 10.024523 9.210548 37 H 8.335439 9.139999 10.509794 11.159166 10.518705 38 H 10.049593 10.624889 12.010007 12.843267 12.381176 39 H 8.134141 8.165347 9.447631 10.583627 10.567293 40 H 5.881408 6.107216 7.446028 8.457274 8.301783 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991295 4.929831 4.986118 4.051176 45 H 3.459951 4.486554 5.711444 6.135337 5.431462 46 H 3.321369 3.651468 4.732518 5.438066 5.221078 47 H 4.004030 4.723071 5.635210 5.956309 5.402184 48 H 2.662847 3.187460 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462243 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025825 4.972435 0.000000 35 H 2.829446 7.117593 4.766477 3.474616 0.000000 36 H 7.850855 8.751709 8.539424 5.213478 5.205135 37 H 9.141927 8.403182 9.278345 5.631119 6.814874 38 H 11.035665 9.149045 10.906037 7.020033 8.938921 39 H 9.429276 7.385841 9.487566 5.010217 8.078592 40 H 7.113811 6.459296 7.565806 2.740125 5.624283 41 H 3.368892 5.262529 4.235296 3.170664 4.520359 42 H 3.389605 7.961199 4.837426 6.929718 6.060474 43 H 2.135752 7.984402 4.096577 6.552620 4.572642 44 H 2.806453 5.153991 2.676921 3.641783 2.556998 45 H 4.104405 4.599014 3.786423 2.555019 3.024800 46 H 4.246090 7.405782 6.245020 2.639535 3.062179 47 H 4.424394 8.587178 6.821992 3.871029 2.512281 48 H 3.062550 7.870444 5.725253 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801700 10.082844 7.316283 5.416274 42 H 11.087527 12.242295 13.914811 11.558853 9.475859 43 H 9.723419 11.167095 13.133732 11.532098 9.223466 44 H 6.023879 7.103658 9.055062 8.290378 6.096581 45 H 4.826063 5.525844 7.338628 6.660678 4.587157 46 H 5.803147 6.868302 8.444931 6.372299 4.036955 47 H 5.371111 6.958242 8.858593 7.544058 5.157577 48 H 6.700436 8.105744 9.917377 8.081578 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772396 0.000000 46 H 3.490527 6.393233 6.056357 4.762130 4.403985 47 H 4.891518 6.870277 5.982082 4.903899 4.822650 48 H 3.550611 5.129084 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598028944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000011 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000082 0.000000559 0.000000259 2 9 0.000000325 0.000001065 0.000000649 3 9 -0.000000311 0.000000481 -0.000000043 4 8 -0.000000052 -0.000000055 -0.000000073 5 7 0.000000556 -0.000000320 0.000000488 6 7 0.000000590 -0.000000374 0.000000259 7 7 0.000001177 -0.000000515 0.000000658 8 7 -0.000000151 0.000000033 -0.000000195 9 7 -0.000000438 -0.000002039 -0.000001108 10 6 0.000000877 -0.000000621 0.000000243 11 6 0.000000707 -0.000000070 0.000000569 12 6 0.000000475 0.000000243 0.000000350 13 6 -0.000000041 0.000000339 0.000000157 14 6 -0.000000159 0.000000636 0.000000118 15 6 -0.000000560 0.000000836 -0.000000063 16 6 -0.000000193 0.000000351 0.000000024 17 6 -0.000000116 0.000000129 0.000000056 18 6 -0.000000170 -0.000000077 -0.000000119 19 6 -0.000000423 -0.000001683 -0.000000982 20 6 -0.000000205 -0.000000562 -0.000000378 21 6 -0.000000114 -0.000000730 -0.000000337 22 6 -0.000000197 -0.000001118 -0.000000542 23 6 -0.000000275 -0.000001357 -0.000000719 24 6 -0.000000428 -0.000001121 -0.000000740 25 6 -0.000000438 -0.000000688 -0.000000588 26 6 -0.000000001 0.000000555 0.000000251 27 6 -0.000000116 0.000000397 0.000000049 28 6 -0.000000213 0.000000672 0.000000079 29 6 0.000000002 0.000000966 0.000000381 30 6 0.000000158 0.000001114 0.000000539 31 6 0.000000096 0.000000934 0.000000439 32 1 0.000000848 -0.000001036 0.000000241 33 1 0.000000769 0.000000284 0.000000612 34 1 -0.000000103 -0.000000153 -0.000000141 35 1 -0.000000010 0.000000884 0.000000319 36 1 -0.000000028 0.000000137 0.000000004 37 1 0.000000061 -0.000000598 -0.000000188 38 1 -0.000000078 -0.000001263 -0.000000529 39 1 -0.000000563 -0.000001274 -0.000000933 40 1 -0.000000452 -0.000000582 -0.000000577 41 1 -0.000000247 0.000000134 -0.000000115 42 1 -0.000000051 0.000001137 0.000000419 43 1 0.000000252 0.000001398 0.000000724 44 1 0.000000580 0.000000449 0.000000607 45 1 0.000000466 0.000000004 0.000000326 46 1 -0.000000658 0.000000526 -0.000000282 47 1 -0.000000666 0.000000985 -0.000000113 48 1 -0.000000564 0.000000985 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 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 0.000000207 RMS 0.000000041 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= 7.73D-12 DEPred=-1.22D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.99748114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 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0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.212271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976599 6.695386 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204073 5.090522 6 7 0 2.122452 10.931590 5.940787 7 7 0 2.691266 12.623061 4.552819 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765529 4.212406 11.970406 10 6 0 3.042679 11.807289 5.578977 11 6 0 1.467970 12.209508 4.271979 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894194 5.808474 17 6 0 -2.183967 7.277345 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980430 4.692471 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115392 6.360288 10.059253 22 6 0 0.815458 5.786651 10.908692 23 6 0 2.015182 5.282165 10.387289 24 6 0 2.268710 5.360216 9.011603 25 6 0 1.328076 5.933215 8.170885 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185373 9.289434 1.978297 28 6 0 1.299916 9.719918 0.665793 29 6 0 0.336112 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438605 2.108456 32 1 0 4.000060 11.862239 6.079887 33 1 0 0.813342 12.606002 3.508324 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142469 36 1 0 -2.733963 7.069987 8.957303 37 1 0 -1.029291 6.766947 10.479604 38 1 0 0.623730 5.734120 11.974936 39 1 0 3.197109 4.969606 8.608866 40 1 0 1.518941 5.987344 7.104957 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251354 10.109630 6.148702 46 1 0 -0.485235 6.498886 3.638138 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365665 7.427282 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879136 5.595350 2.844233 0.000000 6 N 5.931137 5.179600 6.185637 3.081493 1.348542 7 N 7.626781 5.319691 5.638884 4.495577 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683434 13.136010 9.004235 10.161612 10 C 7.211564 5.837958 6.160119 4.060432 2.081023 11 C 6.590685 4.012593 5.246204 3.808514 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595038 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236949 7.970269 9.162781 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721892 10.824804 6.068992 7.046745 22 C 6.069253 9.946380 11.620117 6.954990 7.955338 23 C 6.759236 10.210642 11.198855 6.757182 7.996300 24 C 6.292593 9.301331 9.893109 5.599196 7.131896 25 C 4.977815 7.982390 8.956510 4.461221 6.108793 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998876 6.913076 6.802004 4.783997 3.123128 33 H 6.772057 3.405010 5.057135 4.299322 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843447 37 H 4.419114 8.734590 11.356708 6.573217 7.301691 38 H 6.765921 10.809663 12.669693 7.977305 8.806463 39 H 7.118197 9.739930 9.729740 5.786011 7.456255 40 H 4.921997 7.361014 7.945023 3.610150 5.606956 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146858 2.310684 6.149815 3.359343 2.072134 45 H 3.494252 3.840522 6.765638 2.719267 2.043479 46 H 4.204416 4.648742 5.471398 2.622320 5.176756 47 H 3.462211 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430678 0.000000 9 N 9.176243 11.265601 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952644 0.000000 11 C 2.201441 1.321496 5.663028 11.335705 2.085602 12 C 2.431676 3.599826 3.369522 10.035443 3.470145 13 C 3.293659 4.409067 2.965407 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169182 10.357336 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241609 7.365602 1.377539 6.858436 6.547511 19 C 8.243665 10.390656 6.482214 1.162477 9.104937 20 C 5.630076 7.867023 2.461139 5.389752 6.853877 21 C 6.547252 8.798891 3.730688 4.829850 7.727620 22 C 7.270399 9.521149 4.875023 3.508333 8.343528 23 C 7.190195 9.401431 5.085707 2.591207 8.170243 24 C 6.363295 8.532774 4.248313 3.508909 7.344842 25 C 5.530653 7.726754 2.867739 4.831016 6.645495 26 C 4.018183 4.363532 4.421576 11.335375 4.647609 27 C 4.390458 4.473137 5.177653 11.501115 4.770124 28 C 5.474512 5.047086 6.526913 12.814297 5.615490 29 C 6.166178 5.501408 7.202036 13.905311 6.288113 30 C 5.907769 5.408304 6.683562 13.778329 6.195141 31 C 4.902544 4.858828 5.358722 12.559630 5.424324 32 H 2.100207 2.150286 6.356831 9.657803 1.081900 33 H 3.230217 2.148920 6.155732 12.279034 3.145710 34 H 3.253571 5.037687 1.905907 8.155895 4.394442 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898994 8.925762 3.349424 7.712843 8.199068 37 H 6.919437 9.124879 4.072022 5.633690 8.124171 38 H 8.103753 10.335378 5.833618 3.490922 9.145654 39 H 6.619576 8.676564 4.888206 3.492335 7.480507 40 H 5.115182 7.205588 2.520762 5.645366 6.206622 41 H 4.182005 4.544828 4.920312 10.692505 4.576249 42 H 7.113442 6.226759 8.275373 14.906753 7.112740 43 H 6.704647 6.077839 7.445167 14.691802 6.963970 44 H 3.259578 3.955578 4.080088 10.965185 4.116276 45 H 2.520675 4.186071 2.760385 9.208954 3.749305 46 H 5.634811 6.959333 2.985570 9.629313 6.662746 47 H 6.634123 7.914803 3.468628 10.540041 7.738632 48 H 6.076928 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912249 4.669272 18 C 6.669368 4.379719 4.263889 3.667466 4.342961 19 C 10.374366 8.959082 8.918761 8.913598 9.256470 20 C 7.386071 5.359536 5.276005 4.929745 5.473946 21 C 8.379317 6.405347 6.522843 6.142215 6.763199 22 C 9.258770 7.483811 7.588426 7.339774 7.878749 23 C 9.256596 7.670925 7.620005 7.537296 7.927654 24 C 8.367678 6.824718 6.587845 6.593390 6.867913 25 C 7.390054 5.626427 5.332689 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093112 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396938 2.661719 1.921873 2.470148 3.062151 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668866 37 H 8.625103 6.561817 6.816843 6.309129 7.040331 38 H 10.098463 8.346826 8.551286 8.271045 8.857029 39 H 8.614795 7.279899 6.928059 7.069141 7.210635 40 H 6.836936 5.136334 4.614031 4.607221 4.787268 41 H 4.018380 3.823965 2.724617 3.859936 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057207 43 H 4.997033 5.073686 4.697672 5.095518 5.347395 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868263 7.229989 6.544776 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768053 7.946496 7.060645 8.903932 7.156883 33 H 5.721278 7.616424 7.214050 11.287628 8.079030 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133235 5.001459 9.872545 6.121828 45 H 2.554159 3.920932 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689343 4.480396 4.393032 9.430204 5.579032 48 H 3.434342 5.703699 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021976 7.912635 6.702629 27 C 8.693316 9.599910 9.351895 8.128946 7.045049 28 C 10.076076 10.982817 10.710404 9.465628 8.406326 29 C 10.839065 11.845455 11.699283 10.509161 9.368510 30 C 10.323061 11.429473 11.446216 10.350765 9.121002 31 C 8.969708 10.100028 10.178273 9.135243 7.873610 32 H 7.940010 8.388791 8.111155 7.339539 6.831185 33 H 9.098690 10.063250 10.119446 9.214423 8.156624 34 H 5.101077 5.995404 5.840148 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381816 6.399244 42 H 11.916355 12.911694 12.736605 11.525907 10.407254 43 H 11.054642 12.213256 12.312956 11.263355 10.000953 44 H 7.088656 8.245743 8.555103 7.776969 6.541121 45 H 5.419268 6.517955 6.812286 6.091294 4.901659 46 H 6.433250 7.420245 7.299558 6.144502 4.914659 47 H 6.774063 7.930412 8.086454 7.124105 5.812656 48 H 7.825997 8.928267 8.927695 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600431 6.418156 7.181292 7.195016 33 H 3.148032 3.671378 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335459 9.140017 10.509812 11.159185 10.518726 38 H 10.049605 10.624900 12.010018 12.843279 12.381189 39 H 8.134116 8.165319 9.447603 10.583601 10.567268 40 H 5.881379 6.107185 7.446000 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402180 48 H 2.662844 3.187457 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462260 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025811 4.972414 0.000000 35 H 2.829448 7.117592 4.766484 3.474617 0.000000 36 H 7.850861 8.751701 8.539451 5.213480 5.205135 37 H 9.141949 8.403207 9.278395 5.631136 6.814882 38 H 11.035679 9.149046 10.906064 7.020043 8.938925 39 H 9.429252 7.385719 9.487487 5.010192 8.078586 40 H 7.113786 6.459188 7.565730 2.740087 5.624277 41 H 3.368893 5.262545 4.235259 3.170663 4.520359 42 H 3.389605 7.961229 4.837404 6.929718 6.060476 43 H 2.135752 7.984427 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246084 7.405779 6.245000 2.639541 3.062179 47 H 4.424391 8.587175 6.821985 3.871033 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082853 7.316253 5.416240 42 H 11.087530 12.242314 13.914822 11.558826 9.475834 43 H 9.723425 11.167117 13.133745 11.532075 9.223443 44 H 6.023903 7.103704 9.055091 8.290343 6.096545 45 H 4.826077 5.525888 7.338656 6.660642 4.587114 46 H 5.803141 6.868298 8.444931 6.372322 4.036983 47 H 5.371100 6.958227 8.858585 7.544087 5.157611 48 H 6.700430 8.105742 9.917378 8.081594 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602576661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000011 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3143 761. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 0.000000632 0.000000174 2 9 0.000000293 0.000001066 0.000000641 3 9 -0.000000333 0.000000498 -0.000000045 4 8 -0.000000184 0.000000041 -0.000000108 5 7 0.000000724 0.000000090 0.000000324 6 7 0.000000732 -0.000000706 0.000000315 7 7 0.000000661 -0.000000373 0.000000402 8 7 -0.000000269 0.000000029 -0.000000077 9 7 -0.000000451 -0.000002037 -0.000001118 10 6 0.000000784 -0.000000767 0.000000424 11 6 0.000000887 -0.000000021 0.000000503 12 6 0.000000400 0.000000102 0.000000433 13 6 0.000000133 0.000000293 0.000000168 14 6 -0.000000141 0.000000615 0.000000141 15 6 -0.000000525 0.000000737 -0.000000120 16 6 0.000000013 0.000000412 0.000000070 17 6 -0.000000005 0.000000176 -0.000000002 18 6 -0.000000130 -0.000000172 -0.000000174 19 6 -0.000000374 -0.000001744 -0.000000928 20 6 -0.000000222 -0.000000513 -0.000000322 21 6 -0.000000081 -0.000000719 -0.000000376 22 6 -0.000000115 -0.000001107 -0.000000555 23 6 -0.000000392 -0.000001274 -0.000000770 24 6 -0.000000470 -0.000001127 -0.000000789 25 6 -0.000000332 -0.000000789 -0.000000540 26 6 0.000000024 0.000000579 0.000000219 27 6 -0.000000156 0.000000443 0.000000049 28 6 -0.000000122 0.000000595 0.000000172 29 6 -0.000000057 0.000001001 0.000000345 30 6 0.000000128 0.000001137 0.000000511 31 6 0.000000213 0.000000901 0.000000486 32 1 0.000000932 -0.000001018 0.000000275 33 1 0.000000882 0.000000184 0.000000776 34 1 -0.000000194 -0.000000081 -0.000000162 35 1 -0.000000022 0.000000866 0.000000334 36 1 -0.000000013 0.000000115 0.000000056 37 1 0.000000036 -0.000000552 -0.000000189 38 1 -0.000000058 -0.000001253 -0.000000539 39 1 -0.000000595 -0.000001297 -0.000000910 40 1 -0.000000494 -0.000000604 -0.000000575 41 1 -0.000000261 0.000000161 -0.000000142 42 1 -0.000000042 0.000001140 0.000000399 43 1 0.000000242 0.000001400 0.000000723 44 1 0.000000578 0.000000415 0.000000562 45 1 0.000000456 0.000000038 0.000000372 46 1 -0.000000699 0.000000542 -0.000000297 47 1 -0.000000685 0.000000973 -0.000000116 48 1 -0.000000569 0.000000975 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000222 RMS 0.000000039 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= -4.09D-12 DEPred=-1.21D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.47132566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-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 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57679 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54077 D18 -0.60481 0.00000 0.00000 0.00002 0.00002 -0.60480 D19 -2.64494 0.00000 0.00000 0.00002 0.00002 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 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-0.00000 -0.00000 0.00081 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 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.322993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976610 6.695388 2 9 0 -1.994763 10.815127 2.800208 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111817 11.204081 5.090518 6 7 0 2.122456 10.931599 5.940770 7 7 0 2.691236 12.623094 4.552817 8 7 0 -0.489713 7.380867 6.490453 9 7 0 3.765515 4.212378 11.970405 10 6 0 3.042670 11.807313 5.578961 11 6 0 1.467942 12.209530 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366119 7.118930 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277357 8.050515 18 6 0 -0.864688 7.031798 7.769187 19 6 0 2.980419 4.692449 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115377 6.360318 10.059258 22 6 0 0.815470 5.786675 10.908697 23 6 0 2.015176 5.282150 10.387290 24 6 0 2.268690 5.360169 9.011599 25 6 0 1.328059 5.933176 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796878 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000055 11.862267 6.079861 33 1 0 0.813302 12.606026 3.508341 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977293 4.142464 36 1 0 -2.733956 7.070003 8.957308 37 1 0 -1.029262 6.767007 10.479612 38 1 0 0.623753 5.734169 11.974945 39 1 0 3.197075 4.969530 8.608859 40 1 0 1.518913 5.987280 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459686 10.823447 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941535 11.084417 4.839194 45 1 0 -0.251349 10.109626 6.148703 46 1 0 -0.485222 6.498881 3.638144 47 1 0 -2.260573 6.517134 3.635743 48 1 0 -1.365649 7.427272 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879129 5.595346 2.844238 0.000000 6 N 5.931135 5.179593 6.185615 3.081489 1.348542 7 N 7.626768 5.319677 5.638888 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683439 13.136019 9.004241 10.161638 10 C 7.211559 5.837947 6.160103 4.060438 2.081023 11 C 6.590668 4.012581 5.246217 3.808531 1.344526 12 C 4.083911 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712552 3.806222 5.595043 2.957282 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567614 12.236958 7.970274 9.162805 20 C 3.979680 7.629903 9.467250 4.744796 6.048236 21 C 4.695256 8.721882 10.824798 6.068984 7.046732 22 C 6.069253 9.946373 11.620114 6.954984 7.955333 23 C 6.759236 10.210644 11.198861 6.757186 7.996319 24 C 6.292591 9.301342 9.893125 5.599212 7.131938 25 C 4.977814 7.982401 8.956525 4.461238 6.108834 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998875 6.913065 6.801979 4.784000 3.123128 33 H 6.772033 3.404997 5.057167 4.299344 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843438 37 H 4.419115 8.734570 11.356695 6.573200 7.301656 38 H 6.765922 10.809651 12.669685 7.977295 8.806445 39 H 7.118195 9.739949 9.729765 5.786036 7.456316 40 H 4.921994 7.361034 7.945049 3.610183 5.607020 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765398 5.434862 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765635 2.719264 2.043480 46 H 4.204423 4.648746 5.471407 2.622319 5.176759 47 H 3.462224 4.386516 6.569994 3.940021 5.954566 48 H 4.608836 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176278 11.265649 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952693 0.000000 11 C 2.201441 1.321495 5.663039 11.335739 2.085602 12 C 2.431677 3.599826 3.369524 10.035453 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925360 3.169177 10.357327 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029074 8.036065 2.305424 7.756023 7.344845 18 C 5.241620 7.365611 1.377539 6.858436 6.547524 19 C 8.243698 10.390700 6.482214 1.162477 9.104982 20 C 5.630095 7.867042 2.461139 5.389751 6.853900 21 C 6.547248 8.798883 3.730686 4.829850 7.727618 22 C 7.270403 9.521152 4.875021 3.508333 8.343536 23 C 7.190224 9.401468 5.085707 2.591207 8.170283 24 C 6.363348 8.532840 4.248315 3.508909 7.344910 25 C 5.530705 7.726814 2.867742 4.831016 6.645557 26 C 4.018170 4.363532 4.421578 11.335381 4.647600 27 C 4.390441 4.473141 5.177656 11.501123 4.770112 28 C 5.474492 5.047086 6.526916 12.814305 5.615474 29 C 6.166160 5.501401 7.202038 13.905318 6.288095 30 C 5.907754 5.408292 6.683563 13.778336 6.195124 31 C 4.902532 4.858819 5.358723 12.559636 5.424311 32 H 2.100207 2.150286 6.356850 9.657863 1.081900 33 H 3.230217 2.148920 6.155740 12.279064 3.145710 34 H 3.253576 5.037705 1.905909 8.155900 4.394455 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.898997 8.925754 3.349423 7.712840 8.199070 37 H 6.919410 9.124843 4.072017 5.633691 8.124142 38 H 8.103743 10.335365 5.833615 3.490922 9.145646 39 H 6.619650 8.676657 4.888209 3.492334 7.480601 40 H 5.115258 7.205675 2.520767 5.645366 6.206710 41 H 4.181987 4.544840 4.920315 10.692514 4.576241 42 H 7.113422 6.226751 8.275375 14.906761 7.112720 43 H 6.704633 6.077823 7.445167 14.691808 6.963952 44 H 3.259580 3.955574 4.080084 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208960 3.749308 46 H 5.634808 6.959346 2.985564 9.629301 6.662750 47 H 6.634123 7.914808 3.468624 10.540029 7.738635 48 H 6.076922 6.932238 4.175810 11.318463 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669371 4.379715 4.263888 3.667465 4.342959 19 C 10.374397 8.959091 8.918766 8.913598 9.256461 20 C 7.386083 5.359535 5.276006 4.929745 5.473942 21 C 8.379304 6.405330 6.522833 6.142212 6.763199 22 C 9.258767 7.483799 7.588420 7.339772 7.878747 23 C 9.256621 7.670932 7.620009 7.537295 7.927647 24 C 8.367730 6.824741 6.587859 6.593392 6.867901 25 C 7.390102 5.626450 5.332704 5.231833 5.558172 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634226 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470146 3.062146 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125451 5.740511 5.870911 4.948538 5.668871 37 H 8.625064 6.561783 6.816824 6.309122 7.040335 38 H 10.098444 8.346806 8.551274 8.271041 8.857030 39 H 8.614870 7.279935 6.928081 7.069145 7.210620 40 H 6.837009 5.136375 4.614058 4.607226 4.787250 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768061 7.946504 7.060664 8.903988 7.156913 33 H 5.721274 7.616406 7.214047 11.287654 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133217 5.001449 9.872550 6.121822 45 H 2.554157 3.920921 3.532022 8.118909 4.475616 46 H 2.763857 4.791739 4.182525 8.565532 5.078160 47 H 2.689344 4.480404 4.393032 9.430193 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070181 9.021981 7.912649 6.702644 27 C 8.693309 9.599906 9.351901 8.128962 7.045065 28 C 10.076069 10.982813 10.710410 9.465643 8.406341 29 C 10.839058 11.845450 11.699288 10.509176 9.368523 30 C 10.323053 11.429467 11.446220 10.350778 9.121014 31 C 8.969699 10.100021 10.178276 9.135256 7.873623 32 H 7.940014 8.388806 8.111204 7.339617 6.831255 33 H 9.098672 10.063241 10.119467 9.214469 8.156666 34 H 5.101070 5.995400 5.840153 4.722257 3.528109 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272146 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244150 9.036094 8.656840 7.381833 6.399261 42 H 11.916348 12.911690 12.736611 11.525922 10.407268 43 H 11.054633 12.213250 12.312959 11.263368 10.000965 44 H 7.088634 8.245727 8.555105 7.776987 6.541138 45 H 5.419247 6.517941 6.812289 6.091314 4.901681 46 H 6.433249 7.420241 7.299548 6.144487 4.914644 47 H 6.774068 7.930414 8.086445 7.124087 5.812638 48 H 7.825996 8.928264 8.927688 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418134 7.181268 7.194995 33 H 3.148048 3.671406 4.080006 4.070447 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335441 9.140001 10.509796 11.159168 10.518708 38 H 10.049594 10.624890 12.010008 12.843269 12.381178 39 H 8.134138 8.165344 9.447628 10.583624 10.567290 40 H 5.881404 6.107212 7.446025 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025823 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751709 8.539428 5.213479 5.205135 37 H 9.141930 8.403184 9.278351 5.631121 6.814875 38 H 11.035667 9.149044 10.906041 7.020034 8.938922 39 H 9.429273 7.385826 9.487556 5.010214 8.078591 40 H 7.113808 6.459283 7.565797 2.740121 5.624283 41 H 3.368892 5.262532 4.235290 3.170664 4.520359 42 H 3.389605 7.961203 4.837422 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552621 4.572642 44 H 2.806452 5.153990 2.676923 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024799 46 H 4.246089 7.405781 6.245017 2.639536 3.062179 47 H 4.424393 8.587177 6.821990 3.871029 2.512281 48 H 3.062550 7.870445 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801702 10.082845 7.316279 5.416270 42 H 11.087528 12.242298 13.914812 11.558850 9.475857 43 H 9.723420 11.167098 13.133733 11.532095 9.223463 44 H 6.023883 7.103664 9.055066 8.290374 6.096577 45 H 4.826066 5.525850 7.338632 6.660674 4.587153 46 H 5.803146 6.868301 8.444931 6.372302 4.036959 47 H 5.371109 6.958240 8.858592 7.544062 5.157582 48 H 6.700435 8.105744 9.917377 8.081580 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903899 4.822650 48 H 3.550611 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598437507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000010 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000055 0.000000566 0.000000262 2 9 0.000000331 0.000001063 0.000000640 3 9 -0.000000308 0.000000481 -0.000000047 4 8 -0.000000067 -0.000000043 -0.000000083 5 7 0.000000522 -0.000000349 0.000000503 6 7 0.000000553 -0.000000366 0.000000203 7 7 0.000001204 -0.000000460 0.000000633 8 7 -0.000000122 0.000000010 -0.000000186 9 7 -0.000000447 -0.000002037 -0.000001114 10 6 0.000000869 -0.000000613 0.000000239 11 6 0.000000750 -0.000000114 0.000000638 12 6 0.000000482 0.000000245 0.000000356 13 6 -0.000000034 0.000000354 0.000000150 14 6 -0.000000153 0.000000629 0.000000118 15 6 -0.000000558 0.000000831 -0.000000066 16 6 -0.000000211 0.000000350 0.000000063 17 6 -0.000000119 0.000000140 0.000000025 18 6 -0.000000163 -0.000000070 -0.000000149 19 6 -0.000000417 -0.000001687 -0.000000975 20 6 -0.000000199 -0.000000548 -0.000000389 21 6 -0.000000114 -0.000000729 -0.000000326 22 6 -0.000000182 -0.000001121 -0.000000536 23 6 -0.000000281 -0.000001351 -0.000000728 24 6 -0.000000425 -0.000001126 -0.000000734 25 6 -0.000000419 -0.000000702 -0.000000593 26 6 0.000000006 0.000000550 0.000000239 27 6 -0.000000140 0.000000405 0.000000069 28 6 -0.000000195 0.000000660 0.000000088 29 6 -0.000000003 0.000000970 0.000000371 30 6 0.000000140 0.000001118 0.000000555 31 6 0.000000114 0.000000921 0.000000453 32 1 0.000000851 -0.000001030 0.000000233 33 1 0.000000776 0.000000281 0.000000623 34 1 -0.000000104 -0.000000155 -0.000000141 35 1 -0.000000006 0.000000878 0.000000322 36 1 -0.000000034 0.000000138 0.000000011 37 1 0.000000052 -0.000000593 -0.000000187 38 1 -0.000000078 -0.000001262 -0.000000533 39 1 -0.000000572 -0.000001273 -0.000000931 40 1 -0.000000457 -0.000000582 -0.000000576 41 1 -0.000000247 0.000000135 -0.000000117 42 1 -0.000000049 0.000001139 0.000000412 43 1 0.000000250 0.000001399 0.000000720 44 1 0.000000576 0.000000443 0.000000611 45 1 0.000000465 0.000000009 0.000000320 46 1 -0.000000662 0.000000530 -0.000000283 47 1 -0.000000667 0.000000982 -0.000000115 48 1 -0.000000564 0.000000983 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000212 RMS 0.000000038 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= 2.50D-11 DEPred=-9.32D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.30084606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. 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 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.00081 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 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.619679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695386 2 9 0 -1.994763 10.815135 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111825 11.204074 5.090521 6 7 0 2.122453 10.931591 5.940786 7 7 0 2.691265 12.623063 4.552819 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765528 4.212405 11.970406 10 6 0 3.042679 11.807290 5.578976 11 6 0 1.467969 12.209509 4.271979 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894194 5.808474 17 6 0 -2.183966 7.277346 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692470 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115392 6.360289 10.059253 22 6 0 0.815458 5.786652 10.908692 23 6 0 2.015182 5.282164 10.387290 24 6 0 2.268710 5.360214 9.011603 25 6 0 1.328075 5.933214 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505730 0.054415 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895019 10.438604 2.108456 32 1 0 4.000061 11.862240 6.079884 33 1 0 0.813340 12.606004 3.508325 34 1 0 0.898008 7.979856 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733963 7.069987 8.957303 37 1 0 -1.029291 6.766949 10.479605 38 1 0 0.623730 5.734121 11.974936 39 1 0 3.197108 4.969604 8.608866 40 1 0 1.518940 5.987342 7.104957 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823444 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 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6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236950 7.970269 9.162782 20 C 3.979680 7.629903 9.467246 4.744794 6.048227 21 C 4.695256 8.721892 10.824803 6.068991 7.046744 22 C 6.069253 9.946380 11.620117 6.954990 7.955338 23 C 6.759236 10.210642 11.198855 6.757182 7.996301 24 C 6.292593 9.301331 9.893109 5.599197 7.131897 25 C 4.977815 7.982390 8.956510 4.461221 6.108794 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998876 6.913075 6.802002 4.783997 3.123128 33 H 6.772056 3.405009 5.057137 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843446 37 H 4.419114 8.734589 11.356708 6.573217 7.301690 38 H 6.765921 10.809663 12.669693 7.977305 8.806462 39 H 7.118197 9.739930 9.729741 5.786011 7.456257 40 H 4.921997 7.361015 7.945024 3.610151 5.606958 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146857 2.310684 6.149815 3.359343 2.072134 45 H 3.494252 3.840523 6.765637 2.719267 2.043480 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462212 4.386515 6.569989 3.940022 5.954566 48 H 4.608829 3.468039 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176245 11.265603 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952647 0.000000 11 C 2.201441 1.321496 5.663029 11.335706 2.085602 12 C 2.431676 3.599827 3.369522 10.035443 3.470145 13 C 3.293658 4.409068 2.965408 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029071 8.036070 2.305424 7.756025 7.344843 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243667 10.390658 6.482214 1.162477 9.104939 20 C 5.630077 7.867024 2.461139 5.389752 6.853878 21 C 6.547253 8.798891 3.730688 4.829850 7.727621 22 C 7.270400 9.521150 4.875023 3.508333 8.343529 23 C 7.190196 9.401433 5.085707 2.591207 8.170245 24 C 6.363297 8.532777 4.248313 3.508909 7.344845 25 C 5.530655 7.726757 2.867739 4.831016 6.645497 26 C 4.018182 4.363532 4.421576 11.335375 4.647609 27 C 4.390457 4.473137 5.177654 11.501116 4.770123 28 C 5.474511 5.047085 6.526913 12.814297 5.615489 29 C 6.166177 5.501408 7.202036 13.905311 6.288111 30 C 5.907768 5.408303 6.683562 13.778330 6.195140 31 C 4.902543 4.858827 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356832 9.657806 1.081900 33 H 3.230216 2.148920 6.155732 12.279036 3.145710 34 H 3.253572 5.037688 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898995 8.925762 3.349424 7.712843 8.199069 37 H 6.919437 9.124878 4.072022 5.633690 8.124171 38 H 8.103754 10.335378 5.833618 3.490922 9.145655 39 H 6.619578 8.676568 4.888206 3.492335 7.480510 40 H 5.115185 7.205591 2.520762 5.645366 6.206625 41 H 4.182003 4.544829 4.920312 10.692506 4.576248 42 H 7.113440 6.226759 8.275373 14.906754 7.112739 43 H 6.704646 6.077838 7.445167 14.691803 6.963969 44 H 3.259578 3.955578 4.080087 10.965185 4.116276 45 H 2.520675 4.186071 2.760385 9.208954 3.749305 46 H 5.634810 6.959334 2.985570 9.629312 6.662746 47 H 6.634123 7.914803 3.468628 10.540040 7.738632 48 H 6.076928 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479219 17 C 7.206953 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263888 3.667465 4.342961 19 C 10.374367 8.959083 8.918761 8.913598 9.256469 20 C 7.386072 5.359535 5.276005 4.929745 5.473946 21 C 8.379317 6.405347 6.522842 6.142215 6.763199 22 C 9.258770 7.483810 7.588426 7.339774 7.878749 23 C 9.256597 7.670926 7.620005 7.537296 7.927654 24 C 8.367680 6.824719 6.587845 6.593390 6.867913 25 C 7.390056 5.626428 5.332690 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396939 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625102 6.561816 6.816843 6.309128 7.040331 38 H 10.098462 8.346826 8.551285 8.271045 8.857029 39 H 8.614798 7.279900 6.928060 7.069141 7.210635 40 H 6.836939 5.136335 4.614032 4.607221 4.787267 41 H 4.018381 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359939 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768054 7.946497 7.060647 8.903935 7.156885 33 H 5.721278 7.616423 7.214049 11.287629 8.079031 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746590 6.893156 42 H 7.638028 10.050815 9.622204 13.915272 10.609181 43 H 6.515034 8.776673 8.662088 13.614936 9.866107 44 H 3.376799 5.133234 5.001458 9.872545 6.121827 45 H 2.554159 3.920932 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689343 4.480397 4.393032 9.430204 5.579032 48 H 3.434342 5.703699 5.399234 10.233820 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070186 9.021976 7.912635 6.702630 27 C 8.693316 9.599910 9.351896 8.128947 7.045049 28 C 10.076076 10.982817 10.710404 9.465628 8.406326 29 C 10.839065 11.845455 11.699283 10.509162 9.368510 30 C 10.323061 11.429473 11.446216 10.350765 9.121002 31 C 8.969708 10.100027 10.178273 9.135243 7.873610 32 H 7.940012 8.388793 8.111158 7.339543 6.831188 33 H 9.098689 10.063249 10.119447 9.214425 8.156625 34 H 5.101077 5.995404 5.840149 4.722243 3.528093 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381816 6.399244 42 H 11.916354 12.911694 12.736606 11.525908 10.407254 43 H 11.054642 12.213256 12.312956 11.263356 10.000954 44 H 7.088655 8.245742 8.555103 7.776969 6.541122 45 H 5.419267 6.517955 6.812286 6.091295 4.901660 46 H 6.433250 7.420245 7.299557 6.144502 4.914659 47 H 6.774063 7.930412 8.086454 7.124104 5.812655 48 H 7.825997 8.928267 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418154 7.181290 7.195014 33 H 3.148033 3.671380 4.079980 4.070430 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210553 37 H 8.335459 9.140017 10.509811 11.159184 10.518725 38 H 10.049605 10.624899 12.010018 12.843279 12.381189 39 H 8.134116 8.165320 9.447604 10.583601 10.567269 40 H 5.881380 6.107186 7.446001 8.457249 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025811 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850860 8.751702 8.539449 5.213480 5.205135 37 H 9.141948 8.403208 9.278394 5.631136 6.814881 38 H 11.035678 9.149048 10.906063 7.020043 8.938925 39 H 9.429253 7.385723 9.487490 5.010193 8.078586 40 H 7.113787 6.459191 7.565733 2.740089 5.624277 41 H 3.368893 5.262544 4.235260 3.170663 4.520358 42 H 3.389605 7.961227 4.837405 6.929718 6.060476 43 H 2.135752 7.984425 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599011 3.786429 2.555022 3.024793 46 H 4.246084 7.405779 6.245001 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305459 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801716 10.082853 7.316254 5.416241 42 H 11.087530 12.242314 13.914822 11.558827 9.475835 43 H 9.723425 11.167116 13.133745 11.532075 9.223444 44 H 6.023902 7.103702 9.055090 8.290344 6.096545 45 H 4.826077 5.525887 7.338655 6.660643 4.587115 46 H 5.803141 6.868298 8.444931 6.372322 4.036982 47 H 5.371100 6.958227 8.858585 7.544086 5.157610 48 H 6.700430 8.105742 9.917378 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602381236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000010 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1108 585. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000049 0.000000620 0.000000183 2 9 0.000000294 0.000001064 0.000000643 3 9 -0.000000332 0.000000499 -0.000000043 4 8 -0.000000152 0.000000023 -0.000000098 5 7 0.000000681 0.000000040 0.000000338 6 7 0.000000763 -0.000000708 0.000000338 7 7 0.000000718 -0.000000445 0.000000515 8 7 -0.000000238 0.000000048 -0.000000150 9 7 -0.000000404 -0.000002066 -0.000001075 10 6 0.000000810 -0.000000683 0.000000346 11 6 0.000000873 0.000000020 0.000000468 12 6 0.000000393 0.000000110 0.000000418 13 6 0.000000100 0.000000285 0.000000158 14 6 -0.000000152 0.000000612 0.000000160 15 6 -0.000000533 0.000000753 -0.000000115 16 6 -0.000000043 0.000000425 0.000000034 17 6 -0.000000058 0.000000187 0.000000007 18 6 -0.000000170 -0.000000177 -0.000000115 19 6 -0.000000622 -0.000001589 -0.000001152 20 6 -0.000000207 -0.000000525 -0.000000324 21 6 -0.000000079 -0.000000725 -0.000000308 22 6 0.000000028 -0.000001167 -0.000000603 23 6 -0.000000293 -0.000001340 -0.000000685 24 6 -0.000000483 -0.000001154 -0.000000613 25 6 -0.000000293 -0.000000804 -0.000000553 26 6 0.000000024 0.000000582 0.000000218 27 6 -0.000000144 0.000000439 0.000000041 28 6 -0.000000139 0.000000609 0.000000161 29 6 -0.000000047 0.000000994 0.000000353 30 6 0.000000137 0.000001133 0.000000505 31 6 0.000000196 0.000000909 0.000000485 32 1 0.000000900 -0.000001033 0.000000268 33 1 0.000000853 0.000000201 0.000000752 34 1 -0.000000192 -0.000000082 -0.000000159 35 1 -0.000000015 0.000000865 0.000000332 36 1 -0.000000008 0.000000118 0.000000053 37 1 0.000000035 -0.000000534 -0.000000193 38 1 -0.000000069 -0.000001228 -0.000000563 39 1 -0.000000625 -0.000001297 -0.000000930 40 1 -0.000000502 -0.000000611 -0.000000594 41 1 -0.000000259 0.000000160 -0.000000139 42 1 -0.000000045 0.000001140 0.000000403 43 1 0.000000242 0.000001399 0.000000723 44 1 0.000000583 0.000000418 0.000000563 45 1 0.000000458 0.000000029 0.000000380 46 1 -0.000000691 0.000000536 -0.000000296 47 1 -0.000000679 0.000000976 -0.000000117 48 1 -0.000000568 0.000000973 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 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 0.000000263 RMS 0.000000051 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= 6.37D-12 DEPred=-8.62D-12 R=-7.39D-01 Trust test=-7.39D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.23182028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.163983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976613 6.695388 2 9 0 -1.994764 10.815123 2.800207 3 9 0 2.387008 9.360164 -0.036050 4 8 0 1.081042 8.426395 4.479611 5 7 0 1.111812 11.204083 5.090519 6 7 0 2.122455 10.931600 5.940765 7 7 0 2.691223 12.623106 4.552821 8 7 0 -0.489712 7.380863 6.490452 9 7 0 3.765511 4.212370 11.970404 10 6 0 3.042664 11.807320 5.578959 11 6 0 1.467930 12.209539 4.271989 12 6 0 -0.110357 10.433925 5.116190 13 6 0 -0.055253 9.193680 4.184244 14 6 0 -1.352891 8.342833 4.379033 15 6 0 -1.366113 7.118926 3.456150 16 6 0 -1.476018 7.894189 5.808472 17 6 0 -2.183958 7.277361 8.050516 18 6 0 -0.864687 7.031798 7.769186 19 6 0 2.980416 4.692443 11.260116 20 6 0 0.122881 6.437196 8.679385 21 6 0 -0.115367 6.360338 10.059261 22 6 0 0.815480 5.786694 10.908699 23 6 0 2.015174 5.282146 10.387289 24 6 0 2.268678 5.360144 9.011595 25 6 0 1.328049 5.933152 8.170878 26 6 0 0.068982 9.646647 2.734865 27 6 0 1.185385 9.289442 1.978301 28 6 0 1.299929 9.719929 0.665798 29 6 0 0.336121 10.505735 0.054418 30 6 0 -0.782371 10.869070 0.796879 31 6 0 -0.895016 10.438599 2.108455 32 1 0 4.000051 11.862275 6.079856 33 1 0 0.813285 12.606037 3.508352 34 1 0 0.898014 7.979854 5.329453 35 1 0 -2.211510 8.977288 4.142461 36 1 0 -2.733953 7.070009 8.957310 37 1 0 -1.029241 6.767047 10.479616 38 1 0 0.623771 5.734205 11.974949 39 1 0 3.197055 4.969487 8.608853 40 1 0 1.518894 5.987241 7.104944 41 1 0 1.958314 8.675436 2.423418 42 1 0 0.459690 10.823451 -0.974738 43 1 0 -1.569164 11.481948 0.371105 44 1 0 -0.941539 11.084412 4.839195 45 1 0 -0.251351 10.109623 6.148704 46 1 0 -0.485216 6.498878 3.638144 47 1 0 -2.260567 6.517129 3.635740 48 1 0 -1.365642 7.427268 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916292 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441355 3.879128 5.595344 2.844240 0.000000 6 N 5.931132 5.179591 6.185606 3.081487 1.348542 7 N 7.626761 5.319674 5.638890 4.495601 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375124 9 N 9.342811 12.683439 13.136019 9.004241 10.161643 10 C 7.211555 5.837944 6.160096 4.060441 2.081023 11 C 6.590660 4.012579 5.246222 3.808538 1.344526 12 C 4.083905 3.009997 5.825407 2.419677 1.444818 13 C 4.031216 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712556 3.806223 5.595045 2.957282 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333822 9.519682 4.973114 5.919699 18 C 2.540641 6.346761 8.770207 4.068423 5.337581 19 C 8.183173 11.567614 12.236958 7.970274 9.162809 20 C 3.979680 7.629902 9.467250 4.744796 6.048237 21 C 4.695257 8.721875 10.824793 6.068976 7.046718 22 C 6.069254 9.946367 11.620109 6.954978 7.955322 23 C 6.759235 10.210644 11.198862 6.757187 7.996323 24 C 6.292590 9.301348 9.893132 5.599220 7.131957 25 C 4.977813 7.982407 8.956532 4.461247 6.108853 26 C 5.260861 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670787 29 C 7.835364 3.614983 2.350884 4.945796 5.143121 30 C 6.922451 2.342249 3.607704 4.795986 4.704839 31 C 5.602144 1.352677 4.066154 3.684582 3.675054 32 H 7.998872 6.913062 6.801968 4.784001 3.123128 33 H 6.772023 3.404994 5.057181 4.299354 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240132 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447727 7.244460 10.599509 6.036866 6.843432 37 H 4.419116 8.734556 11.356684 6.573188 7.301628 38 H 6.765923 10.809641 12.669676 7.977285 8.806426 39 H 7.118194 9.739959 9.729778 5.786049 7.456347 40 H 4.921991 7.361046 7.945063 3.610202 5.607055 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112076 43 H 7.364159 2.554667 4.507664 5.765397 5.434860 44 H 4.146826 2.310686 6.149819 3.359343 2.072133 45 H 3.494234 3.840528 6.765634 2.719263 2.043481 46 H 4.204426 4.648746 5.471411 2.622319 5.176760 47 H 3.462230 4.386516 6.569996 3.940021 5.954567 48 H 4.608839 3.468044 4.877594 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442219 6.430698 0.000000 9 N 9.176286 11.265661 7.627329 0.000000 10 C 1.320823 1.357194 5.736029 9.952705 0.000000 11 C 2.201441 1.321495 5.663043 11.335748 2.085602 12 C 2.431677 3.599826 3.369524 10.035454 3.470145 13 C 3.293652 4.409075 2.965409 10.001798 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734100 6.925364 3.169176 10.357323 6.776774 16 C 4.710878 6.426913 1.304377 8.888128 5.981952 17 C 6.029072 8.036060 2.305425 7.756022 7.344842 18 C 5.241621 7.365611 1.377539 6.858435 6.547526 19 C 8.243705 10.390711 6.482214 1.162477 9.104993 20 C 5.630098 7.867045 2.461139 5.389750 6.853905 21 C 6.547235 8.798868 3.730684 4.829850 7.727604 22 C 7.270393 9.521142 4.875019 3.508333 8.343526 23 C 7.190231 9.401477 5.085707 2.591207 8.170293 24 C 6.363372 8.532868 4.248316 3.508909 7.344939 25 C 5.530729 7.726841 2.867744 4.831016 6.645585 26 C 4.018165 4.363533 4.421578 11.335381 4.647597 27 C 4.390433 4.473144 5.177657 11.501123 4.770108 28 C 5.474484 5.047087 6.526916 12.814305 5.615467 29 C 6.166152 5.501400 7.202038 13.905318 6.288088 30 C 5.907748 5.408290 6.683563 13.778336 6.195118 31 C 4.902528 4.858817 5.358723 12.559636 5.424307 32 H 2.100207 2.150286 6.356856 9.657878 1.081900 33 H 3.230217 2.148920 6.155742 12.279072 3.145710 34 H 3.253577 5.037713 1.905910 8.155900 4.394459 35 H 5.082960 6.123493 3.320575 10.941019 6.138318 36 H 6.898995 8.925746 3.349423 7.712838 8.199066 37 H 6.919383 9.124811 4.072014 5.633691 8.124113 38 H 8.103724 10.335343 5.833613 3.490921 9.145625 39 H 6.619686 8.676702 4.888211 3.492334 7.480646 40 H 5.115299 7.205720 2.520771 5.645366 6.206757 41 H 4.181979 4.544845 4.920316 10.692514 4.576238 42 H 7.113414 6.226749 8.275375 14.906761 7.112713 43 H 6.704628 6.077819 7.445167 14.691809 6.963947 44 H 3.259581 3.955572 4.080083 10.965192 4.116275 45 H 2.520682 4.186070 2.760387 9.208960 3.749309 46 H 5.634806 6.959352 2.985561 9.629297 6.662752 47 H 6.634122 7.914810 3.468622 10.540026 7.738636 48 H 6.076918 6.932241 4.175808 11.318459 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379821 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965559 2.519000 1.503242 2.479219 17 C 7.206936 4.782676 4.811623 3.912249 4.669279 18 C 6.669370 4.379711 4.263886 3.667465 4.342960 19 C 10.374405 8.959091 8.918766 8.913597 9.256458 20 C 7.386084 5.359534 5.276005 4.929745 5.473942 21 C 8.379289 6.405316 6.522826 6.142210 6.763201 22 C 9.258755 7.483788 7.588414 7.339770 7.878748 23 C 9.256627 7.670932 7.620009 7.537295 7.927645 24 C 8.367752 6.824752 6.587866 6.593393 6.867896 25 C 7.390124 5.626463 5.332712 5.231834 5.558167 26 C 3.299730 2.514494 1.523586 2.534747 2.994850 27 C 3.723950 3.582615 2.532694 3.619727 3.661328 28 C 4.385316 4.722783 3.806957 4.766755 4.653930 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660686 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585438 4.860587 5.904311 34 H 4.396961 2.661720 1.921873 2.470146 3.062145 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125443 5.740504 5.870909 4.948539 5.668874 37 H 8.625034 6.561759 6.816811 6.309118 7.040339 38 H 10.098423 8.346789 8.551265 8.271038 8.857033 39 H 8.614907 7.279955 6.928093 7.069148 7.210613 40 H 6.837048 5.136399 4.614074 4.607229 4.787241 41 H 4.018405 3.823964 2.724617 3.859939 3.813276 42 H 5.519595 6.129934 5.434742 6.172664 6.057213 43 H 4.997021 5.073687 4.697672 5.095517 5.347400 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068624 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707062 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695962 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719457 3.025733 2.501355 3.715885 1.402400 22 C 5.975351 4.403173 3.772239 2.451087 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942203 3.762444 2.451171 2.423809 25 C 4.158055 3.762390 2.485250 3.716594 1.401810 26 C 3.860725 6.240625 5.749223 10.281075 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983918 8.545632 12.897842 9.538791 30 C 5.869168 8.214626 7.958926 12.719616 9.088173 31 C 4.527881 6.852947 6.606897 11.479991 7.760442 32 H 6.768063 7.946503 7.060667 8.904002 7.156919 33 H 5.721273 7.616398 7.214045 11.287661 8.079037 34 H 2.423391 4.170879 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603768 2.939251 37 H 4.825935 2.737576 2.728297 4.581541 2.162642 38 H 6.862950 5.066148 4.646256 2.673954 3.406733 39 H 6.183334 5.881609 4.632052 2.674488 3.407299 40 H 3.779787 4.033564 2.685847 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515032 8.776666 8.662086 13.614941 9.866106 44 H 3.376787 5.133208 5.001444 9.872550 6.121819 45 H 2.554156 3.920914 3.532018 8.118909 4.475614 46 H 2.763857 4.791741 4.182525 8.565528 5.078159 47 H 2.689345 4.480409 4.393034 9.430190 5.579029 48 H 3.434342 5.703705 5.399233 10.233808 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029980 9.070175 9.021981 7.912656 6.702651 27 C 8.693303 9.599900 9.351901 8.128969 7.045072 28 C 10.076063 10.982807 10.710410 9.465650 8.406348 29 C 10.839051 11.845445 11.699288 10.509182 9.368530 30 C 10.323046 11.429462 11.446220 10.350785 9.121021 31 C 8.969692 10.100015 10.178276 9.135262 7.873629 32 H 7.940002 8.388797 8.111216 7.339650 6.831286 33 H 9.098656 10.063229 10.119471 9.214490 8.156686 34 H 5.101064 5.995394 5.840153 4.722264 3.528118 35 H 6.800791 8.069977 8.397429 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287051 4.290778 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244144 9.036088 8.656841 7.381840 6.399269 42 H 11.916341 12.911684 12.736611 11.525928 10.407274 43 H 11.054626 12.213244 12.312959 11.263374 10.000971 44 H 7.088619 8.245715 8.555104 7.776996 6.541148 45 H 5.419232 6.517929 6.812288 6.091325 4.901693 46 H 6.433251 7.420242 7.299544 6.144480 4.914636 47 H 6.774075 7.930418 8.086443 7.124079 5.812630 48 H 7.825998 8.928265 8.927685 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617052 5.600407 6.418125 7.181259 7.194988 33 H 3.148056 3.671419 4.080019 4.070457 3.593781 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210547 37 H 8.335428 9.139989 10.509785 11.159156 10.518695 38 H 10.049585 10.624881 12.009999 12.843259 12.381169 39 H 8.134150 8.165356 9.447640 10.583636 10.567301 40 H 5.881419 6.107227 7.446039 8.457284 8.301793 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321370 3.651470 4.732521 5.438069 5.221079 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662847 3.187461 3.923795 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462240 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025826 4.972440 0.000000 35 H 2.829446 7.117593 4.766477 3.474616 0.000000 36 H 7.850854 8.751706 8.539417 5.213477 5.205135 37 H 9.141917 8.403155 9.278321 5.631110 6.814870 38 H 11.035658 9.149024 10.906019 7.020026 8.938919 39 H 9.429284 7.385876 9.487590 5.010226 8.078595 40 H 7.113821 6.459332 7.565832 2.740140 5.624286 41 H 3.368892 5.262525 4.235304 3.170664 4.520359 42 H 3.389605 7.961193 4.837431 6.929718 6.060475 43 H 2.135752 7.984399 4.096578 6.552621 4.572642 44 H 2.806452 5.153991 2.676919 3.641784 2.556997 45 H 4.104405 4.599015 3.786422 2.555019 3.024800 46 H 4.246091 7.405782 6.245026 2.639534 3.062179 47 H 4.424394 8.587178 6.821994 3.871028 2.512281 48 H 3.062551 7.870443 5.725257 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305481 0.000000 38 H 4.707954 2.456671 0.000000 39 H 6.301624 4.959089 4.305484 0.000000 40 H 4.763440 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801691 10.082836 7.316293 5.416287 42 H 11.087527 12.242286 13.914803 11.558861 9.475869 43 H 9.723418 11.167085 13.133724 11.532106 9.223475 44 H 6.023874 7.103639 9.055049 8.290392 6.096598 45 H 4.826058 5.525824 7.338614 6.660693 4.587177 46 H 5.803149 6.868306 8.444933 6.372292 4.036946 47 H 5.371115 6.958252 8.858599 7.544049 5.157566 48 H 6.700438 8.105747 9.917378 8.081573 5.697131 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393236 6.056358 4.762130 4.403985 47 H 4.891520 6.870278 5.982082 4.903898 4.822650 48 H 3.550612 5.129086 4.542027 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598118289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000021 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3140 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3143 761. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000051 0.000000571 0.000000273 2 9 0.000000355 0.000001055 0.000000632 3 9 -0.000000300 0.000000473 -0.000000050 4 8 -0.000000073 -0.000000040 -0.000000064 5 7 0.000000643 -0.000000330 0.000000525 6 7 0.000000440 -0.000000329 0.000000184 7 7 0.000001214 -0.000000391 0.000000521 8 7 -0.000000053 -0.000000047 -0.000000085 9 7 -0.000000445 -0.000002043 -0.000001110 10 6 0.000000850 -0.000000704 0.000000301 11 6 0.000000645 -0.000000178 0.000000660 12 6 0.000000531 0.000000283 0.000000344 13 6 -0.000000025 0.000000369 0.000000165 14 6 -0.000000139 0.000000589 0.000000085 15 6 -0.000000571 0.000000845 -0.000000067 16 6 -0.000000322 0.000000375 0.000000109 17 6 -0.000000068 0.000000129 0.000000001 18 6 -0.000000132 -0.000000050 -0.000000202 19 6 -0.000000317 -0.000001736 -0.000000887 20 6 -0.000000214 -0.000000532 -0.000000443 21 6 -0.000000121 -0.000000725 -0.000000334 22 6 -0.000000301 -0.000001074 -0.000000502 23 6 -0.000000273 -0.000001351 -0.000000759 24 6 -0.000000415 -0.000001106 -0.000000828 25 6 -0.000000457 -0.000000679 -0.000000602 26 6 0.000000013 0.000000536 0.000000231 27 6 -0.000000138 0.000000394 0.000000081 28 6 -0.000000202 0.000000672 0.000000068 29 6 0.000000002 0.000000963 0.000000372 30 6 0.000000127 0.000001117 0.000000591 31 6 0.000000084 0.000000940 0.000000432 32 1 0.000000897 -0.000001022 0.000000251 33 1 0.000000812 0.000000283 0.000000640 34 1 -0.000000104 -0.000000154 -0.000000153 35 1 -0.000000007 0.000000888 0.000000322 36 1 -0.000000058 0.000000140 0.000000003 37 1 0.000000053 -0.000000616 -0.000000187 38 1 -0.000000084 -0.000001275 -0.000000521 39 1 -0.000000557 -0.000001267 -0.000000933 40 1 -0.000000442 -0.000000579 -0.000000555 41 1 -0.000000257 0.000000134 -0.000000113 42 1 -0.000000051 0.000001141 0.000000407 43 1 0.000000255 0.000001399 0.000000716 44 1 0.000000573 0.000000435 0.000000636 45 1 0.000000466 0.000000007 0.000000296 46 1 -0.000000657 0.000000533 -0.000000279 47 1 -0.000000664 0.000000979 -0.000000116 48 1 -0.000000564 0.000000979 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 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 0.000000232 RMS 0.000000054 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 2.23D-11 DEPred=-2.16D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.86750980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11185 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00001 0.00001 -3.10849 D13 0.04391 0.00000 0.00000 0.00001 0.00001 0.04392 D14 -1.56080 -0.00000 0.00000 -0.00002 -0.00002 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00002 -0.00002 2.57679 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54078 -0.00000 0.00000 -0.00002 -0.00002 1.54076 D18 -0.60479 -0.00000 0.00000 -0.00003 -0.00003 -0.60482 D19 -2.64492 -0.00000 0.00000 -0.00003 -0.00003 -2.64494 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.437560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695386 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386990 9.360144 -0.036059 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204073 5.090522 6 7 0 2.122451 10.931590 5.940788 7 7 0 2.691268 12.623060 4.552819 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765529 4.212407 11.970405 10 6 0 3.042680 11.807288 5.578978 11 6 0 1.467971 12.209507 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366132 7.118938 3.456151 16 6 0 -1.476025 7.894195 5.808474 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864692 7.031796 7.769186 19 6 0 2.980430 4.692472 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360286 10.059253 22 6 0 0.815457 5.786650 10.908691 23 6 0 2.015183 5.282165 10.387289 24 6 0 2.268711 5.360218 9.011603 25 6 0 1.328077 5.933217 8.170885 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185373 9.289434 1.978297 28 6 0 1.299916 9.719917 0.665793 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438605 2.108456 32 1 0 4.000061 11.862237 6.079888 33 1 0 0.813345 12.606001 3.508323 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211516 8.977303 4.142469 36 1 0 -2.733963 7.069987 8.957303 37 1 0 -1.029293 6.766943 10.479604 38 1 0 0.623728 5.734117 11.974935 39 1 0 3.197111 4.969611 8.608866 40 1 0 1.518943 5.987347 7.104957 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941528 11.084427 4.839190 45 1 0 -0.251354 10.109630 6.148702 46 1 0 -0.485236 6.498887 3.638138 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365665 7.427283 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879136 5.595350 2.844233 0.000000 6 N 5.931136 5.179600 6.185638 3.081493 1.348542 7 N 7.626781 5.319692 5.638883 4.495576 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683433 13.136009 9.004234 10.161611 10 C 7.211564 5.837958 6.160120 4.060432 2.081023 11 C 6.590686 4.012594 5.246203 3.808513 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595038 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333831 9.519680 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337579 19 C 8.183175 11.567609 12.236949 7.970268 9.162780 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721893 10.824804 6.068992 7.046745 22 C 6.069253 9.946380 11.620117 6.954990 7.955338 23 C 6.759236 10.210642 11.198854 6.757181 7.996299 24 C 6.292593 9.301330 9.893108 5.599195 7.131893 25 C 4.977815 7.982389 8.956509 4.461220 6.108790 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922458 2.342249 3.607705 4.795986 4.704849 31 C 5.602153 1.352677 4.066154 3.684582 3.675063 32 H 7.998875 6.913077 6.802005 4.783996 3.123128 33 H 6.772058 3.405011 5.057133 4.299321 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036870 6.843446 37 H 4.419113 8.734591 11.356709 6.573218 7.301693 38 H 6.765921 10.809664 12.669694 7.977306 8.806464 39 H 7.118197 9.739928 9.729738 5.786009 7.456251 40 H 4.921997 7.361013 7.945022 3.610148 5.606953 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434871 44 H 4.146859 2.310684 6.149815 3.359343 2.072135 45 H 3.494252 3.840522 6.765638 2.719267 2.043479 46 H 4.204416 4.648742 5.471398 2.622320 5.176756 47 H 3.462211 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430677 0.000000 9 N 9.176241 11.265598 7.627330 0.000000 10 C 1.320823 1.357194 5.736006 9.952641 0.000000 11 C 2.201441 1.321496 5.663028 11.335703 2.085602 12 C 2.431676 3.599827 3.369523 10.035443 3.470145 13 C 3.293659 4.409067 2.965407 10.001792 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734104 6.925353 3.169181 10.357336 6.776772 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029069 8.036070 2.305424 7.756025 7.344841 18 C 5.241608 7.365601 1.377539 6.858436 6.547510 19 C 8.243663 10.390654 6.482214 1.162477 9.104934 20 C 5.630075 7.867021 2.461139 5.389752 6.853875 21 C 6.547253 8.798891 3.730689 4.829850 7.727620 22 C 7.270399 9.521149 4.875023 3.508333 8.343527 23 C 7.190193 9.401429 5.085707 2.591207 8.170241 24 C 6.363292 8.532771 4.248313 3.508909 7.344839 25 C 5.530650 7.726751 2.867739 4.831016 6.645491 26 C 4.018183 4.363532 4.421576 11.335374 4.647610 27 C 4.390459 4.473136 5.177653 11.501115 4.770124 28 C 5.474513 5.047085 6.526913 12.814296 5.615490 29 C 6.166179 5.501408 7.202036 13.905310 6.288114 30 C 5.907770 5.408305 6.683562 13.778329 6.195142 31 C 4.902544 4.858828 5.358722 12.559630 5.424325 32 H 2.100207 2.150286 6.356830 9.657800 1.081900 33 H 3.230216 2.148920 6.155732 12.279033 3.145710 34 H 3.253571 5.037686 1.905907 8.155894 4.394442 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898993 8.925762 3.349424 7.712843 8.199068 37 H 6.919438 9.124881 4.072023 5.633690 8.124172 38 H 8.103754 10.335379 5.833618 3.490922 9.145655 39 H 6.619572 8.676559 4.888205 3.492335 7.480502 40 H 5.115178 7.205583 2.520762 5.645365 6.206617 41 H 4.182005 4.544827 4.920311 10.692505 4.576249 42 H 7.113443 6.226760 8.275373 14.906753 7.112741 43 H 6.704648 6.077840 7.445167 14.691802 6.963971 44 H 3.259578 3.955578 4.080088 10.965185 4.116276 45 H 2.520674 4.186071 2.760386 9.208954 3.749305 46 H 5.634810 6.959332 2.985570 9.629313 6.662745 47 H 6.634123 7.914802 3.468628 10.540041 7.738632 48 H 6.076929 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263888 3.667465 4.342960 19 C 10.374364 8.959082 8.918761 8.913598 9.256470 20 C 7.386070 5.359536 5.276004 4.929745 5.473946 21 C 8.379318 6.405348 6.522843 6.142215 6.763198 22 C 9.258771 7.483812 7.588427 7.339775 7.878749 23 C 9.256594 7.670925 7.620005 7.537296 7.927654 24 C 8.367675 6.824717 6.587844 6.593390 6.867913 25 C 7.390051 5.626426 5.332688 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093112 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396937 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740524 5.870915 4.948538 5.668866 37 H 8.625106 6.561820 6.816845 6.309129 7.040331 38 H 10.098464 8.346828 8.551286 8.271045 8.857029 39 H 8.614791 7.279897 6.928058 7.069141 7.210636 40 H 6.836932 5.136332 4.614029 4.607221 4.787269 41 H 4.018379 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997033 5.073686 4.697672 5.095518 5.347395 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068604 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868263 7.229989 6.544775 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846478 8.739525 29 C 6.573671 8.983920 8.545632 12.897835 9.538789 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479985 7.760442 32 H 6.768052 7.946495 7.060644 8.903929 7.156881 33 H 5.721278 7.616424 7.214050 11.287626 8.079030 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915271 10.609181 43 H 6.515034 8.776673 8.662089 13.614935 9.866107 44 H 3.376800 5.133236 5.001459 9.872545 6.121828 45 H 2.554159 3.920932 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689343 4.480396 4.393032 9.430204 5.579032 48 H 3.434342 5.703698 5.399234 10.233820 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021976 7.912634 6.702629 27 C 8.693316 9.599910 9.351895 8.128945 7.045048 28 C 10.076076 10.982817 10.710404 9.465627 8.406325 29 C 10.839066 11.845455 11.699282 10.509161 9.368509 30 C 10.323062 11.429473 11.446216 10.350764 9.121001 31 C 8.969709 10.100028 10.178273 9.135242 7.873609 32 H 7.940010 8.388790 8.111152 7.339535 6.831181 33 H 9.098691 10.063250 10.119445 9.214421 8.156621 34 H 5.101078 5.995404 5.840148 4.722242 3.528091 35 H 6.800796 8.069981 8.397428 7.540835 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656833 7.381815 6.399243 42 H 11.916355 12.911695 12.736605 11.525906 10.407253 43 H 11.054643 12.213257 12.312956 11.263354 10.000953 44 H 7.088657 8.245744 8.555103 7.776968 6.541120 45 H 5.419269 6.517956 6.812286 6.091293 4.901658 46 H 6.433250 7.420244 7.299558 6.144503 4.914659 47 H 6.774062 7.930412 8.086454 7.124105 5.812656 48 H 7.825997 8.928267 8.927695 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600431 6.418157 7.181293 7.195017 33 H 3.148031 3.671377 4.079977 4.070428 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335460 9.140018 10.509813 11.159186 10.518727 38 H 10.049606 10.624900 12.010018 12.843279 12.381190 39 H 8.134114 8.165317 9.447602 10.583599 10.567267 40 H 5.881377 6.107183 7.445998 8.457246 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187457 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025810 4.972413 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850861 8.751700 8.539451 5.213480 5.205135 37 H 9.141950 8.403209 9.278398 5.631137 6.814882 38 H 11.035679 9.149047 10.906065 7.020044 8.938925 39 H 9.429250 7.385713 9.487483 5.010191 8.078585 40 H 7.113785 6.459183 7.565727 2.740086 5.624276 41 H 3.368893 5.262546 4.235257 3.170662 4.520358 42 H 3.389605 7.961231 4.837403 6.929718 6.060476 43 H 2.135752 7.984428 4.096580 6.552621 4.572644 44 H 2.806449 5.153990 2.676933 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024792 46 H 4.246084 7.405778 6.244999 2.639541 3.062179 47 H 4.424391 8.587174 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456669 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801717 10.082854 7.316251 5.416239 42 H 11.087530 12.242315 13.914823 11.558825 9.475832 43 H 9.723425 11.167118 13.133746 11.532073 9.223442 44 H 6.023903 7.103706 9.055093 8.290342 6.096543 45 H 4.826077 5.525890 7.338657 6.660640 4.587112 46 H 5.803141 6.868297 8.444931 6.372323 4.036983 47 H 5.371100 6.958225 8.858584 7.544088 5.157612 48 H 6.700430 8.105742 9.917378 8.081595 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393224 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903904 4.822648 48 H 3.550610 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9603075936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000023 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000118 0.000000631 0.000000151 2 9 0.000000282 0.000001073 0.000000645 3 9 -0.000000340 0.000000502 -0.000000043 4 8 -0.000000191 0.000000035 -0.000000103 5 7 0.000000741 0.000000140 0.000000324 6 7 0.000000780 -0.000000710 0.000000288 7 7 0.000000631 -0.000000354 0.000000391 8 7 -0.000000336 0.000000070 -0.000000087 9 7 -0.000000452 -0.000002034 -0.000001120 10 6 0.000000788 -0.000000824 0.000000502 11 6 0.000000863 -0.000000045 0.000000471 12 6 0.000000395 0.000000083 0.000000443 13 6 0.000000144 0.000000313 0.000000159 14 6 -0.000000156 0.000000629 0.000000152 15 6 -0.000000508 0.000000726 -0.000000120 16 6 0.000000071 0.000000402 0.000000024 17 6 0.000000004 0.000000171 0.000000038 18 6 -0.000000131 -0.000000195 -0.000000167 19 6 -0.000000414 -0.000001726 -0.000000962 20 6 -0.000000228 -0.000000521 -0.000000293 21 6 -0.000000061 -0.000000727 -0.000000385 22 6 -0.000000060 -0.000001125 -0.000000579 23 6 -0.000000410 -0.000001264 -0.000000764 24 6 -0.000000486 -0.000001134 -0.000000746 25 6 -0.000000329 -0.000000797 -0.000000521 26 6 0.000000033 0.000000575 0.000000225 27 6 -0.000000161 0.000000449 0.000000045 28 6 -0.000000122 0.000000586 0.000000182 29 6 -0.000000057 0.000001003 0.000000343 30 6 0.000000132 0.000001140 0.000000489 31 6 0.000000224 0.000000892 0.000000499 32 1 0.000000921 -0.000001011 0.000000266 33 1 0.000000880 0.000000188 0.000000768 34 1 -0.000000189 -0.000000077 -0.000000163 35 1 -0.000000027 0.000000862 0.000000334 36 1 -0.000000005 0.000000112 0.000000063 37 1 0.000000033 -0.000000544 -0.000000190 38 1 -0.000000056 -0.000001252 -0.000000544 39 1 -0.000000594 -0.000001296 -0.000000910 40 1 -0.000000497 -0.000000602 -0.000000584 41 1 -0.000000258 0.000000163 -0.000000146 42 1 -0.000000043 0.000001139 0.000000402 43 1 0.000000240 0.000001402 0.000000724 44 1 0.000000582 0.000000420 0.000000549 45 1 0.000000452 0.000000037 0.000000377 46 1 -0.000000707 0.000000543 -0.000000301 47 1 -0.000000690 0.000000974 -0.000000114 48 1 -0.000000570 0.000000977 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 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 0.000000224 RMS 0.000000045 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= -6.59D-11 DEPred=-2.44D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.30326600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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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=-1.213979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976610 6.695388 2 9 0 -1.994764 10.815127 2.800208 3 9 0 2.387002 9.360157 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111816 11.204081 5.090519 6 7 0 2.122455 10.931598 5.940770 7 7 0 2.691235 12.623094 4.552819 8 7 0 -0.489713 7.380867 6.490453 9 7 0 3.765515 4.212378 11.970405 10 6 0 3.042669 11.807313 5.578963 11 6 0 1.467941 12.209531 4.271985 12 6 0 -0.110355 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379034 15 6 0 -1.366118 7.118930 3.456151 16 6 0 -1.476019 7.894192 5.808473 17 6 0 -2.183960 7.277357 8.050515 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980419 4.692449 11.260117 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115375 6.360321 10.059259 22 6 0 0.815472 5.786679 10.908697 23 6 0 2.015176 5.282150 10.387290 24 6 0 2.268688 5.360166 9.011598 25 6 0 1.328058 5.933172 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289440 1.978299 28 6 0 1.299925 9.719925 0.665796 29 6 0 0.336117 10.505733 0.054416 30 6 0 -0.782373 10.869071 0.796878 31 6 0 -0.895017 10.438601 2.108455 32 1 0 4.000054 11.862266 6.079863 33 1 0 0.813301 12.606027 3.508343 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977292 4.142464 36 1 0 -2.733956 7.070003 8.957308 37 1 0 -1.029258 6.767014 10.479613 38 1 0 0.623756 5.734176 11.974945 39 1 0 3.197072 4.969524 8.608858 40 1 0 1.518910 5.987274 7.104949 41 1 0 1.958309 8.675432 2.423416 42 1 0 0.459686 10.823448 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 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6.333824 9.519682 4.973115 5.919703 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567613 12.236957 7.970274 9.162804 20 C 3.979680 7.629902 9.467250 4.744796 6.048235 21 C 4.695257 8.721881 10.824797 6.068982 7.046729 22 C 6.069254 9.946372 11.620113 6.954983 7.955330 23 C 6.759235 10.210644 11.198861 6.757186 7.996319 24 C 6.292591 9.301343 9.893126 5.599213 7.131940 25 C 4.977814 7.982402 8.956526 4.461240 6.108836 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602146 1.352677 4.066154 3.684582 3.675057 32 H 7.998874 6.913065 6.801979 4.784000 3.123128 33 H 6.772032 3.404997 5.057168 4.299344 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843437 37 H 4.419115 8.734567 11.356692 6.573198 7.301650 38 H 6.765922 10.809649 12.669683 7.977293 8.806441 39 H 7.118195 9.739951 9.729767 5.786038 7.456320 40 H 4.921993 7.361036 7.945051 3.610186 5.607025 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765398 5.434862 44 H 4.146835 2.310685 6.149818 3.359343 2.072134 45 H 3.494240 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648746 5.471407 2.622319 5.176759 47 H 3.462224 4.386516 6.569994 3.940021 5.954566 48 H 4.608836 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176277 11.265647 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952692 0.000000 11 C 2.201441 1.321495 5.663039 11.335738 2.085602 12 C 2.431676 3.599826 3.369524 10.035452 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044286 5.723930 15 C 5.734101 6.925361 3.169177 10.357327 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029073 8.036064 2.305424 7.756023 7.344843 18 C 5.241619 7.365610 1.377539 6.858435 6.547523 19 C 8.243697 10.390698 6.482214 1.162477 9.104981 20 C 5.630094 7.867041 2.461139 5.389751 6.853899 21 C 6.547244 8.798879 3.730685 4.829850 7.727613 22 C 7.270399 9.521148 4.875020 3.508333 8.343531 23 C 7.190223 9.401467 5.085707 2.591207 8.170281 24 C 6.363350 8.532842 4.248315 3.508909 7.344912 25 C 5.530707 7.726816 2.867742 4.831016 6.645559 26 C 4.018170 4.363532 4.421578 11.335381 4.647600 27 C 4.390441 4.473142 5.177656 11.501122 4.770113 28 C 5.474492 5.047086 6.526916 12.814304 5.615474 29 C 6.166160 5.501402 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195125 31 C 4.902532 4.858819 5.358723 12.559636 5.424312 32 H 2.100207 2.150286 6.356850 9.657861 1.081900 33 H 3.230217 2.148920 6.155740 12.279064 3.145710 34 H 3.253575 5.037705 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898996 8.925752 3.349423 7.712839 8.199068 37 H 6.919403 9.124836 4.072017 5.633691 8.124135 38 H 8.103738 10.335358 5.833615 3.490922 9.145639 39 H 6.619654 8.676662 4.888210 3.492334 7.480606 40 H 5.115264 7.205680 2.520768 5.645366 6.206716 41 H 4.181987 4.544841 4.920315 10.692513 4.576242 42 H 7.113422 6.226752 8.275375 14.906761 7.112721 43 H 6.704633 6.077824 7.445167 14.691808 6.963953 44 H 3.259580 3.955573 4.080084 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208960 3.749307 46 H 5.634807 6.959346 2.985564 9.629301 6.662750 47 H 6.634123 7.914808 3.468624 10.540029 7.738635 48 H 6.076921 6.932239 4.175810 11.318462 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669276 18 C 6.669370 4.379714 4.263888 3.667465 4.342960 19 C 10.374396 8.959090 8.918766 8.913597 9.256461 20 C 7.386082 5.359535 5.276006 4.929745 5.473943 21 C 8.379300 6.405327 6.522832 6.142212 6.763200 22 C 9.258763 7.483797 7.588419 7.339771 7.878748 23 C 9.256620 7.670931 7.620009 7.537295 7.927647 24 C 8.367732 6.824743 6.587860 6.593392 6.867901 25 C 7.390104 5.626452 5.332705 5.231833 5.558172 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634226 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860586 5.904306 34 H 4.396954 2.661719 1.921873 2.470146 3.062146 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125450 5.740511 5.870911 4.948538 5.668871 37 H 8.625058 6.561779 6.816822 6.309121 7.040336 38 H 10.098439 8.346803 8.551272 8.271041 8.857031 39 H 8.614874 7.279938 6.928083 7.069146 7.210619 40 H 6.837014 5.136379 4.614061 4.607226 4.787249 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057212 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227274 0.000000 21 C 4.719458 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606898 11.479990 7.760443 32 H 6.768061 7.946502 7.060663 8.903986 7.156911 33 H 5.721274 7.616405 7.214047 11.287653 8.079037 34 H 2.423391 4.170880 3.155665 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825937 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407299 40 H 3.779786 4.033566 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866107 44 H 3.376790 5.133216 5.001449 9.872550 6.121822 45 H 2.554157 3.920920 3.532021 8.118909 4.475616 46 H 2.763857 4.791739 4.182525 8.565532 5.078160 47 H 2.689344 4.480404 4.393032 9.430193 5.579029 48 H 3.434342 5.703703 5.399233 10.233811 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029986 9.070179 9.021980 7.912650 6.702645 27 C 8.693308 9.599905 9.351901 8.128963 7.045066 28 C 10.076068 10.982811 10.710410 9.465644 8.406342 29 C 10.839057 11.845449 11.699288 10.509177 9.368524 30 C 10.323051 11.429466 11.446220 10.350779 9.121015 31 C 8.969698 10.100020 10.178276 9.135257 7.873624 32 H 7.940009 8.388800 8.111202 7.339620 6.831258 33 H 9.098669 10.063238 10.119466 9.214471 8.156668 34 H 5.101069 5.995398 5.840153 4.722258 3.528110 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248915 5.272145 5.287054 4.290781 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244149 9.036093 8.656840 7.381834 6.399262 42 H 11.916346 12.911689 12.736610 11.525923 10.407269 43 H 11.054632 12.213249 12.312959 11.263369 10.000966 44 H 7.088632 8.245725 8.555105 7.776988 6.541140 45 H 5.419245 6.517939 6.812289 6.091316 4.901683 46 H 6.433250 7.420242 7.299548 6.144486 4.914643 47 H 6.774070 7.930415 8.086445 7.124086 5.812637 48 H 7.825997 8.928265 8.927688 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181269 7.194996 33 H 3.148048 3.671407 4.080007 4.070448 3.593777 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335439 9.139999 10.509794 11.159166 10.518705 38 H 10.049592 10.624888 12.010007 12.843267 12.381176 39 H 8.134140 8.165346 9.447630 10.583626 10.567292 40 H 5.881407 6.107215 7.446028 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844645 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751707 8.539428 5.213478 5.205135 37 H 9.141928 8.403176 9.278346 5.631119 6.814874 38 H 11.035665 9.149037 10.906036 7.020033 8.938921 39 H 9.429275 7.385831 9.487560 5.010216 8.078592 40 H 7.113810 6.459289 7.565801 2.740124 5.624283 41 H 3.368892 5.262532 4.235291 3.170664 4.520359 42 H 3.389605 7.961204 4.837423 6.929718 6.060475 43 H 2.135752 7.984407 4.096578 6.552621 4.572642 44 H 2.806452 5.153990 2.676922 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405781 6.245018 2.639536 3.062179 47 H 4.424394 8.587177 6.821991 3.871029 2.512281 48 H 3.062550 7.870445 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801700 10.082843 7.316282 5.416273 42 H 11.087528 12.242295 13.914810 11.558851 9.475859 43 H 9.723420 11.167096 13.133731 11.532097 9.223465 44 H 6.023883 7.103660 9.055063 8.290377 6.096581 45 H 4.826065 5.525845 7.338629 6.660677 4.587157 46 H 5.803146 6.868302 8.444932 6.372301 4.036957 47 H 5.371110 6.958242 8.858593 7.544060 5.157579 48 H 6.700435 8.105745 9.917377 8.081580 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393233 6.056356 4.762130 4.403986 47 H 4.891518 6.870277 5.982082 4.903900 4.822649 48 H 3.550611 5.129084 4.542026 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598753520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3165 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000067 0.000000560 0.000000273 2 9 0.000000331 0.000001063 0.000000640 3 9 -0.000000310 0.000000480 -0.000000045 4 8 -0.000000057 -0.000000044 -0.000000090 5 7 0.000000463 -0.000000377 0.000000484 6 7 0.000000577 -0.000000373 0.000000247 7 7 0.000001195 -0.000000496 0.000000654 8 7 -0.000000089 -0.000000008 -0.000000211 9 7 -0.000000458 -0.000002029 -0.000001124 10 6 0.000000871 -0.000000560 0.000000181 11 6 0.000000827 -0.000000068 0.000000650 12 6 0.000000461 0.000000228 0.000000352 13 6 -0.000000039 0.000000345 0.000000158 14 6 -0.000000154 0.000000623 0.000000123 15 6 -0.000000561 0.000000835 -0.000000064 16 6 -0.000000241 0.000000365 0.000000073 17 6 -0.000000144 0.000000145 0.000000010 18 6 -0.000000174 -0.000000056 -0.000000133 19 6 -0.000000363 -0.000001720 -0.000000926 20 6 -0.000000189 -0.000000550 -0.000000390 21 6 -0.000000130 -0.000000725 -0.000000323 22 6 -0.000000225 -0.000001108 -0.000000520 23 6 -0.000000282 -0.000001349 -0.000000738 24 6 -0.000000412 -0.000001122 -0.000000773 25 6 -0.000000419 -0.000000697 -0.000000606 26 6 0.000000003 0.000000552 0.000000240 27 6 -0.000000132 0.000000401 0.000000063 28 6 -0.000000193 0.000000663 0.000000082 29 6 -0.000000004 0.000000969 0.000000376 30 6 0.000000141 0.000001116 0.000000560 31 6 0.000000105 0.000000931 0.000000443 32 1 0.000000842 -0.000001036 0.000000230 33 1 0.000000772 0.000000274 0.000000626 34 1 -0.000000106 -0.000000156 -0.000000139 35 1 -0.000000002 0.000000878 0.000000323 36 1 -0.000000032 0.000000140 0.000000003 37 1 0.000000056 -0.000000597 -0.000000189 38 1 -0.000000077 -0.000001265 -0.000000527 39 1 -0.000000568 -0.000001273 -0.000000929 40 1 -0.000000456 -0.000000581 -0.000000575 41 1 -0.000000245 0.000000134 -0.000000114 42 1 -0.000000049 0.000001138 0.000000412 43 1 0.000000252 0.000001398 0.000000722 44 1 0.000000573 0.000000446 0.000000613 45 1 0.000000467 0.000000010 0.000000327 46 1 -0.000000660 0.000000529 -0.000000282 47 1 -0.000000666 0.000000982 -0.000000115 48 1 -0.000000564 0.000000983 -0.000000052 ------------------------------------------------------------------- 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 0.000000220 RMS 0.000000042 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 2.73D-12 DEPred=-1.21D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.95805894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 3.14147 D30 0.92749 -0.00000 0.00000 -0.00001 -0.00001 0.92748 D31 3.04365 -0.00000 0.00000 -0.00001 -0.00001 3.04364 D32 -1.12595 -0.00000 0.00000 -0.00001 -0.00001 -1.12596 D33 3.05583 -0.00000 0.00000 -0.00001 -0.00001 3.05582 D34 -1.11120 -0.00000 0.00000 -0.00001 -0.00001 -1.11120 D35 1.00239 -0.00000 0.00000 -0.00001 -0.00001 1.00238 D36 -1.13902 -0.00000 0.00000 -0.00001 -0.00001 -1.13903 D37 0.97714 0.00000 0.00000 -0.00001 -0.00001 0.97713 D38 3.09072 -0.00000 0.00000 -0.00001 -0.00001 3.09071 D39 -1.05426 0.00000 0.00000 -0.00000 -0.00000 -1.05427 D40 1.07404 -0.00000 0.00000 -0.00000 -0.00000 1.07404 D41 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D42 3.11856 -0.00000 0.00000 -0.00000 -0.00000 3.11856 D43 -1.03632 -0.00000 0.00000 -0.00000 -0.00000 -1.03632 D44 1.02806 0.00000 0.00000 -0.00000 -0.00000 1.02805 D45 1.01238 -0.00000 0.00000 -0.00000 -0.00000 1.01238 D46 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D47 -1.07812 -0.00000 0.00000 -0.00000 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0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.107348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695387 2 9 0 -1.994764 10.815135 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081034 8.426395 4.479609 5 7 0 1.111825 11.204074 5.090521 6 7 0 2.122452 10.931591 5.940787 7 7 0 2.691266 12.623062 4.552818 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765528 4.212405 11.970405 10 6 0 3.042680 11.807290 5.578976 11 6 0 1.467970 12.209509 4.271978 12 6 0 -0.110353 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476024 7.894195 5.808474 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692470 11.260117 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360287 10.059253 22 6 0 0.815458 5.786650 10.908692 23 6 0 2.015182 5.282164 10.387289 24 6 0 2.268710 5.360216 9.011603 25 6 0 1.328076 5.933216 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299916 9.719918 0.665793 29 6 0 0.336112 10.505729 0.054415 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895020 10.438604 2.108456 32 1 0 4.000061 11.862239 6.079885 33 1 0 0.813342 12.606003 3.508324 34 1 0 0.898007 7.979856 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733963 7.069988 8.957304 37 1 0 -1.029292 6.766945 10.479605 38 1 0 0.623729 5.734118 11.974936 39 1 0 3.197109 4.969607 8.608866 40 1 0 1.518941 5.987345 7.104957 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823444 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251354 10.109630 6.148702 46 1 0 -0.485235 6.498886 3.638139 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365664 7.427282 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879136 5.595350 2.844233 0.000000 6 N 5.931137 5.179599 6.185636 3.081493 1.348542 7 N 7.626781 5.319690 5.638883 4.495578 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683434 13.136010 9.004235 10.161613 10 C 7.211564 5.837957 6.160118 4.060432 2.081023 11 C 6.590685 4.012593 5.246204 3.808514 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236949 7.970269 9.162782 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721893 10.824804 6.068992 7.046746 22 C 6.069253 9.946380 11.620118 6.954990 7.955339 23 C 6.759236 10.210642 11.198855 6.757182 7.996300 24 C 6.292593 9.301331 9.893108 5.599196 7.131896 25 C 4.977815 7.982390 8.956509 4.461221 6.108793 26 C 5.260867 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998876 6.913076 6.802002 4.783997 3.123128 33 H 6.772057 3.405009 5.057135 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447725 7.244470 10.599507 6.036870 6.843446 37 H 4.419114 8.734591 11.356709 6.573218 7.301692 38 H 6.765921 10.809664 12.669694 7.977305 8.806464 39 H 7.118197 9.739929 9.729739 5.786010 7.456254 40 H 4.921997 7.361014 7.945023 3.610149 5.606956 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112086 43 H 7.364168 2.554668 4.507664 5.765397 5.434870 44 H 4.146858 2.310684 6.149815 3.359343 2.072134 45 H 3.494252 3.840523 6.765637 2.719267 2.043479 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462212 4.386515 6.569989 3.940022 5.954565 48 H 4.608829 3.468038 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176244 11.265602 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952645 0.000000 11 C 2.201441 1.321496 5.663029 11.335706 2.085602 12 C 2.431676 3.599827 3.369523 10.035443 3.470145 13 C 3.293659 4.409068 2.965408 10.001792 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029070 8.036070 2.305424 7.756025 7.344842 18 C 5.241609 7.365603 1.377539 6.858436 6.547511 19 C 8.243666 10.390657 6.482214 1.162477 9.104938 20 C 5.630077 7.867023 2.461139 5.389752 6.853878 21 C 6.547254 8.798892 3.730689 4.829850 7.727622 22 C 7.270401 9.521151 4.875023 3.508333 8.343530 23 C 7.190196 9.401432 5.085707 2.591207 8.170244 24 C 6.363295 8.532775 4.248313 3.508909 7.344843 25 C 5.530653 7.726755 2.867739 4.831016 6.645495 26 C 4.018182 4.363531 4.421576 11.335375 4.647609 27 C 4.390458 4.473136 5.177653 11.501115 4.770123 28 C 5.474511 5.047085 6.526913 12.814297 5.615489 29 C 6.166178 5.501407 7.202036 13.905311 6.288112 30 C 5.907768 5.408304 6.683562 13.778329 6.195140 31 C 4.902543 4.858827 5.358722 12.559630 5.424324 32 H 2.100207 2.150286 6.356832 9.657805 1.081900 33 H 3.230216 2.148920 6.155732 12.279035 3.145710 34 H 3.253572 5.037687 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898994 8.925762 3.349424 7.712843 8.199069 37 H 6.919439 9.124881 4.072023 5.633690 8.124173 38 H 8.103755 10.335380 5.833618 3.490922 9.145656 39 H 6.619576 8.676564 4.888206 3.492335 7.480507 40 H 5.115182 7.205588 2.520762 5.645365 6.206622 41 H 4.182004 4.544828 4.920312 10.692505 4.576248 42 H 7.113441 6.226758 8.275373 14.906753 7.112739 43 H 6.704646 6.077838 7.445167 14.691802 6.963969 44 H 3.259578 3.955578 4.080088 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208954 3.749305 46 H 5.634811 6.959334 2.985569 9.629312 6.662746 47 H 6.634123 7.914803 3.468628 10.540040 7.738632 48 H 6.076928 6.932234 4.175814 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379719 4.263888 3.667465 4.342960 19 C 10.374367 8.959082 8.918761 8.913598 9.256469 20 C 7.386072 5.359536 5.276005 4.929745 5.473946 21 C 8.379318 6.405348 6.522843 6.142215 6.763199 22 C 9.258771 7.483811 7.588427 7.339775 7.878749 23 C 9.256596 7.670926 7.620005 7.537296 7.927654 24 C 8.367678 6.824718 6.587845 6.593390 6.867913 25 C 7.390054 5.626427 5.332689 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396938 2.661719 1.921873 2.470148 3.062150 35 H 4.899239 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625105 6.561818 6.816844 6.309129 7.040331 38 H 10.098464 8.346827 8.551286 8.271045 8.857029 39 H 8.614795 7.279899 6.928059 7.069141 7.210635 40 H 6.836935 5.136333 4.614030 4.607221 4.787268 41 H 4.018380 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479985 7.760442 32 H 6.768053 7.946496 7.060646 8.903934 7.156884 33 H 5.721278 7.616423 7.214050 11.287628 8.079031 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622204 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133235 5.001459 9.872545 6.121828 45 H 2.554159 3.920932 3.532027 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078165 47 H 2.689343 4.480397 4.393032 9.430203 5.579032 48 H 3.434342 5.703699 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021976 7.912635 6.702629 27 C 8.693316 9.599910 9.351895 8.128946 7.045049 28 C 10.076076 10.982817 10.710404 9.465628 8.406326 29 C 10.839065 11.845455 11.699283 10.509161 9.368509 30 C 10.323062 11.429473 11.446216 10.350765 9.121001 31 C 8.969708 10.100028 10.178273 9.135243 7.873610 32 H 7.940013 8.388793 8.111157 7.339540 6.831186 33 H 9.098691 10.063250 10.119446 9.214423 8.156624 34 H 5.101078 5.995404 5.840149 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381816 6.399244 42 H 11.916355 12.911695 12.736605 11.525907 10.407254 43 H 11.054643 12.213256 12.312956 11.263355 10.000953 44 H 7.088656 8.245743 8.555103 7.776969 6.541121 45 H 5.419268 6.517956 6.812286 6.091294 4.901659 46 H 6.433250 7.420244 7.299557 6.144502 4.914659 47 H 6.774063 7.930412 8.086453 7.124104 5.812656 48 H 7.825997 8.928267 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600430 6.418155 7.181291 7.195015 33 H 3.148032 3.671378 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335460 9.140018 10.509812 11.159185 10.518726 38 H 10.049605 10.624900 12.010018 12.843279 12.381190 39 H 8.134115 8.165319 9.447603 10.583600 10.567268 40 H 5.881378 6.107184 7.445999 8.457247 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732510 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025811 4.972414 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751702 8.539450 5.213480 5.205135 37 H 9.141950 8.403210 9.278396 5.631136 6.814882 38 H 11.035679 9.149049 10.906065 7.020043 8.938925 39 H 9.429251 7.385719 9.487487 5.010192 8.078585 40 H 7.113785 6.459188 7.565730 2.740087 5.624277 41 H 3.368893 5.262545 4.235259 3.170662 4.520358 42 H 3.389605 7.961228 4.837404 6.929718 6.060476 43 H 2.135752 7.984426 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555022 3.024793 46 H 4.246084 7.405779 6.245000 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202833 8.801716 10.082854 7.316252 5.416240 42 H 11.087530 12.242315 13.914823 11.558826 9.475833 43 H 9.723425 11.167118 13.133746 11.532074 9.223442 44 H 6.023902 7.103705 9.055092 8.290343 6.096544 45 H 4.826077 5.525889 7.338656 6.660641 4.587113 46 H 5.803141 6.868297 8.444931 6.372322 4.036983 47 H 5.371100 6.958226 8.858584 7.544087 5.157611 48 H 6.700430 8.105742 9.917377 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602643498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000014 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2405 71. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000088 0.000000632 0.000000169 2 9 0.000000291 0.000001065 0.000000646 3 9 -0.000000334 0.000000501 -0.000000043 4 8 -0.000000157 0.000000023 -0.000000099 5 7 0.000000705 0.000000100 0.000000303 6 7 0.000000794 -0.000000731 0.000000358 7 7 0.000000656 -0.000000438 0.000000480 8 7 -0.000000265 0.000000041 -0.000000065 9 7 -0.000000494 -0.000002010 -0.000001158 10 6 0.000000809 -0.000000723 0.000000390 11 6 0.000000865 0.000000025 0.000000450 12 6 0.000000380 0.000000096 0.000000421 13 6 0.000000111 0.000000289 0.000000154 14 6 -0.000000147 0.000000622 0.000000151 15 6 -0.000000529 0.000000746 -0.000000118 16 6 -0.000000016 0.000000413 0.000000026 17 6 0.000000013 0.000000171 0.000000010 18 6 -0.000000127 -0.000000204 -0.000000117 19 6 -0.000000136 -0.000001888 -0.000000712 20 6 -0.000000222 -0.000000523 -0.000000310 21 6 -0.000000090 -0.000000696 -0.000000459 22 6 -0.000000269 -0.000001032 -0.000000505 23 6 -0.000000477 -0.000001230 -0.000000840 24 6 -0.000000452 -0.000001122 -0.000000959 25 6 -0.000000420 -0.000000749 -0.000000541 26 6 0.000000027 0.000000581 0.000000219 27 6 -0.000000149 0.000000443 0.000000042 28 6 -0.000000136 0.000000603 0.000000171 29 6 -0.000000046 0.000000995 0.000000349 30 6 0.000000138 0.000001135 0.000000496 31 6 0.000000203 0.000000902 0.000000494 32 1 0.000000911 -0.000001030 0.000000274 33 1 0.000000863 0.000000194 0.000000765 34 1 -0.000000195 -0.000000079 -0.000000161 35 1 -0.000000021 0.000000868 0.000000330 36 1 -0.000000007 0.000000121 0.000000050 37 1 0.000000064 -0.000000547 -0.000000183 38 1 -0.000000034 -0.000001250 -0.000000502 39 1 -0.000000565 -0.000001332 -0.000000905 40 1 -0.000000489 -0.000000624 -0.000000564 41 1 -0.000000261 0.000000163 -0.000000142 42 1 -0.000000045 0.000001140 0.000000403 43 1 0.000000240 0.000001400 0.000000723 44 1 0.000000585 0.000000421 0.000000559 45 1 0.000000459 0.000000029 0.000000381 46 1 -0.000000694 0.000000538 -0.000000296 47 1 -0.000000682 0.000000977 -0.000000115 48 1 -0.000000568 0.000000975 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 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 0.000000324 RMS 0.000000058 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= 5.46D-12 DEPred=-1.11D-11 R=-4.93D-01 Trust test=-4.93D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.52834021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11185 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10846 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00001 0.00001 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D12 -3.10849 -0.00000 0.00000 -0.00001 -0.00001 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00001 -0.00001 0.04391 D14 -1.56082 0.00000 0.00000 0.00002 0.00002 -1.56080 D15 2.57679 0.00000 0.00000 0.00002 0.00002 2.57681 D16 0.53667 0.00000 0.00000 0.00002 0.00002 0.53669 D17 1.54076 0.00000 0.00000 0.00002 0.00002 1.54078 D18 -0.60481 0.00000 0.00000 0.00003 0.00003 -0.60479 D19 -2.64494 0.00000 0.00000 0.00003 0.00003 -2.64492 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 -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 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.685369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976613 6.695388 2 9 0 -1.994764 10.815122 2.800207 3 9 0 2.387009 9.360166 -0.036050 4 8 0 1.081042 8.426395 4.479611 5 7 0 1.111811 11.204083 5.090519 6 7 0 2.122455 10.931600 5.940764 7 7 0 2.691220 12.623108 4.552822 8 7 0 -0.489712 7.380862 6.490451 9 7 0 3.765511 4.212369 11.970405 10 6 0 3.042662 11.807322 5.578959 11 6 0 1.467928 12.209540 4.271990 12 6 0 -0.110357 10.433924 5.116190 13 6 0 -0.055253 9.193680 4.184244 14 6 0 -1.352890 8.342833 4.379032 15 6 0 -1.366112 7.118925 3.456150 16 6 0 -1.476018 7.894188 5.808471 17 6 0 -2.183958 7.277361 8.050515 18 6 0 -0.864686 7.031797 7.769186 19 6 0 2.980416 4.692442 11.260117 20 6 0 0.122881 6.437195 8.679385 21 6 0 -0.115364 6.360344 10.059261 22 6 0 0.815482 5.786699 10.908700 23 6 0 2.015174 5.282145 10.387289 24 6 0 2.268676 5.360138 9.011594 25 6 0 1.328046 5.933146 8.170877 26 6 0 0.068983 9.646647 2.734865 27 6 0 1.185385 9.289443 1.978301 28 6 0 1.299930 9.719930 0.665798 29 6 0 0.336121 10.505736 0.054418 30 6 0 -0.782371 10.869070 0.796879 31 6 0 -0.895016 10.438599 2.108455 32 1 0 4.000050 11.862277 6.079855 33 1 0 0.813282 12.606038 3.508354 34 1 0 0.898014 7.979854 5.329453 35 1 0 -2.211509 8.977287 4.142460 36 1 0 -2.733953 7.070009 8.957310 37 1 0 -1.029237 6.767057 10.479617 38 1 0 0.623775 5.734214 11.974950 39 1 0 3.197050 4.969476 8.608851 40 1 0 1.518890 5.987231 7.104942 41 1 0 1.958314 8.675436 2.423418 42 1 0 0.459691 10.823453 -0.974737 43 1 0 -1.569164 11.481948 0.371106 44 1 0 -0.941540 11.084411 4.839195 45 1 0 -0.251351 10.109622 6.148704 46 1 0 -0.485215 6.498877 3.638144 47 1 0 -2.260566 6.517128 3.635739 48 1 0 -1.365641 7.427267 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916291 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441354 3.879127 5.595343 2.844241 0.000000 6 N 5.931132 5.179591 6.185605 3.081487 1.348542 7 N 7.626760 5.319673 5.638890 4.495602 2.190270 8 N 2.553703 5.260915 7.401918 2.757515 4.375124 9 N 9.342811 12.683439 13.136020 9.004242 10.161644 10 C 7.211555 5.837944 6.160095 4.060441 2.081023 11 C 6.590659 4.012578 5.246223 3.808539 1.344526 12 C 4.083904 3.009997 5.825407 2.419677 1.444818 13 C 4.031216 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874927 2.437442 3.842880 15 C 3.712556 3.806223 5.595046 2.957282 5.049731 16 C 1.734629 4.224998 7.157548 2.930472 4.262361 17 C 1.713050 6.333821 9.519682 4.973114 5.919698 18 C 2.540641 6.346761 8.770207 4.068423 5.337581 19 C 8.183174 11.567614 12.236959 7.970275 9.162811 20 C 3.979680 7.629901 9.467251 4.744796 6.048236 21 C 4.695257 8.721873 10.824791 6.068975 7.046714 22 C 6.069254 9.946365 11.620108 6.954977 7.955319 23 C 6.759235 10.210644 11.198862 6.757187 7.996324 24 C 6.292590 9.301350 9.893134 5.599222 7.131961 25 C 4.977812 7.982409 8.956534 4.461249 6.108857 26 C 5.260861 2.372478 3.623988 2.357418 3.010350 27 C 6.418397 3.621682 2.346596 2.648073 3.654745 28 C 7.588169 4.075556 1.343042 4.033151 4.670787 29 C 7.835363 3.614983 2.350884 4.945796 5.143121 30 C 6.922451 2.342249 3.607704 4.795986 4.704838 31 C 5.602144 1.352677 4.066154 3.684582 3.675054 32 H 7.998872 6.913061 6.801967 4.784001 3.123128 33 H 6.772021 3.404993 5.057183 4.299355 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240132 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447727 7.244459 10.599509 6.036866 6.843431 37 H 4.419116 8.734553 11.356681 6.573184 7.301621 38 H 6.765923 10.809639 12.669674 7.977283 8.806421 39 H 7.118194 9.739962 9.729781 5.786053 7.456354 40 H 4.921991 7.361049 7.945067 3.610207 5.607064 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112076 43 H 7.364159 2.554667 4.507664 5.765398 5.434859 44 H 4.146825 2.310686 6.149819 3.359343 2.072133 45 H 3.494234 3.840528 6.765634 2.719263 2.043481 46 H 4.204427 4.648747 5.471411 2.622318 5.176761 47 H 3.462231 4.386516 6.569996 3.940021 5.954567 48 H 4.608840 3.468045 4.877594 3.358106 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442219 6.430699 0.000000 9 N 9.176288 11.265663 7.627330 0.000000 10 C 1.320823 1.357194 5.736029 9.952708 0.000000 11 C 2.201442 1.321495 5.663043 11.335749 2.085602 12 C 2.431677 3.599826 3.369524 10.035455 3.470145 13 C 3.293652 4.409075 2.965409 10.001799 4.286424 14 C 4.606381 5.891162 2.475591 10.044286 5.723931 15 C 5.734099 6.925364 3.169175 10.357324 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029072 8.036059 2.305424 7.756022 7.344842 18 C 5.241622 7.365611 1.377539 6.858435 6.547526 19 C 8.243707 10.390713 6.482214 1.162477 9.104996 20 C 5.630099 7.867046 2.461139 5.389751 6.853906 21 C 6.547231 8.798864 3.730683 4.829850 7.727601 22 C 7.270390 9.521139 4.875019 3.508333 8.343523 23 C 7.190232 9.401478 5.085707 2.591207 8.170294 24 C 6.363377 8.532874 4.248317 3.508909 7.344945 25 C 5.530734 7.726846 2.867744 4.831016 6.645591 26 C 4.018164 4.363533 4.421578 11.335382 4.647597 27 C 4.390432 4.473144 5.177657 11.501124 4.770107 28 C 5.474482 5.047087 6.526916 12.814306 5.615467 29 C 6.166151 5.501399 7.202038 13.905319 6.288087 30 C 5.907747 5.408289 6.683563 13.778337 6.195117 31 C 4.902527 4.858816 5.358723 12.559637 5.424306 32 H 2.100207 2.150286 6.356857 9.657881 1.081900 33 H 3.230217 2.148920 6.155743 12.279073 3.145710 34 H 3.253577 5.037714 1.905910 8.155901 4.394460 35 H 5.082960 6.123493 3.320575 10.941020 6.138318 36 H 6.898994 8.925745 3.349423 7.712838 8.199065 37 H 6.919376 9.124804 4.072013 5.633692 8.124105 38 H 8.103719 10.335337 5.833613 3.490922 9.145620 39 H 6.619695 8.676712 4.888212 3.492334 7.480656 40 H 5.115309 7.205730 2.520772 5.645366 6.206767 41 H 4.181978 4.544846 4.920316 10.692515 4.576238 42 H 7.113413 6.226748 8.275375 14.906762 7.112712 43 H 6.704627 6.077818 7.445167 14.691809 6.963946 44 H 3.259581 3.955572 4.080082 10.965192 4.116275 45 H 2.520682 4.186070 2.760387 9.208961 3.749309 46 H 5.634806 6.959352 2.985561 9.629297 6.662752 47 H 6.634122 7.914811 3.468622 10.540026 7.738636 48 H 6.076918 6.932241 4.175808 11.318459 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379822 1.552342 0.000000 14 C 4.787473 2.541644 1.563888 0.000000 15 C 5.883174 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965559 2.519000 1.503242 2.479219 17 C 7.206935 4.782675 4.811623 3.912249 4.669279 18 C 6.669369 4.379711 4.263886 3.667465 4.342960 19 C 10.374406 8.959092 8.918767 8.913597 9.256459 20 C 7.386084 5.359533 5.276005 4.929745 5.473942 21 C 8.379285 6.405313 6.522824 6.142209 6.763202 22 C 9.258752 7.483786 7.588413 7.339769 7.878749 23 C 9.256628 7.670932 7.620009 7.537295 7.927645 24 C 8.367757 6.824755 6.587868 6.593394 6.867895 25 C 7.390129 5.626465 5.332714 5.231834 5.558166 26 C 3.299731 2.514494 1.523586 2.534747 2.994850 27 C 3.723951 3.582615 2.532694 3.619727 3.661328 28 C 4.385317 4.722783 3.806957 4.766755 4.653930 29 C 4.687414 5.081932 4.350877 5.121836 5.093119 30 C 4.351678 4.392881 3.848360 4.420316 4.634227 31 C 3.660685 3.108405 2.562016 3.123685 3.613647 32 H 3.130592 4.456937 5.211548 6.628216 7.627510 33 H 1.081162 2.855929 3.585439 4.860587 5.904311 34 H 4.396962 2.661720 1.921873 2.470146 3.062145 35 H 4.899234 2.735833 2.167490 1.093492 2.153886 36 H 8.125442 5.740503 5.870908 4.948539 5.668875 37 H 8.625027 6.561753 6.816807 6.309117 7.040340 38 H 10.098418 8.346785 8.551262 8.271038 8.857033 39 H 8.614915 7.279960 6.928096 7.069148 7.210611 40 H 6.837057 5.136405 4.614078 4.607230 4.787239 41 H 4.018406 3.823964 2.724617 3.859939 3.813276 42 H 5.519595 6.129934 5.434742 6.172664 6.057214 43 H 4.997021 5.073687 4.697672 5.095517 5.347401 44 H 2.719039 1.091203 2.188454 2.810198 4.221155 45 H 3.299641 1.091392 2.176352 2.732521 4.175740 46 H 6.068624 4.220158 2.782994 2.168398 1.092502 47 H 6.834474 4.707061 3.511153 2.170152 1.092914 48 H 5.862970 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607125 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719457 3.025733 2.501355 3.715886 1.402400 22 C 5.975350 4.403173 3.772238 2.451088 2.423363 23 C 6.322718 5.203278 4.267241 1.428730 2.798545 24 C 5.541131 4.942202 3.762444 2.451172 2.423809 25 C 4.158055 3.762389 2.485250 3.716595 1.401809 26 C 3.860725 6.240625 5.749223 10.281076 6.755798 27 C 4.868265 7.229989 6.544777 10.512214 7.359942 28 C 6.122606 8.522773 7.897451 11.846487 8.739528 29 C 6.573671 8.983918 8.545632 12.897843 9.538791 30 C 5.869167 8.214625 7.958926 12.719617 9.088173 31 C 4.527881 6.852947 6.606897 11.479991 7.760442 32 H 6.768064 7.946503 7.060668 8.904005 7.156920 33 H 5.721273 7.616396 7.214044 11.287662 8.079037 34 H 2.423391 4.170879 3.155665 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215232 6.603768 2.939250 37 H 4.825934 2.737577 2.728296 4.581542 2.162642 38 H 6.862950 5.066148 4.646256 2.673955 3.406733 39 H 6.183335 5.881608 4.632052 2.674488 3.407300 40 H 3.779788 4.033563 2.685847 4.591080 2.151785 41 H 4.885035 7.125816 6.264832 9.746598 6.893160 42 H 7.638028 10.050813 9.622204 13.915279 10.609183 43 H 6.515032 8.776666 8.662085 13.614942 9.866106 44 H 3.376786 5.133207 5.001443 9.872550 6.121819 45 H 2.554156 3.920913 3.532017 8.118910 4.475613 46 H 2.763857 4.791742 4.182525 8.565529 5.078159 47 H 2.689345 4.480410 4.393034 9.430191 5.579029 48 H 3.434342 5.703705 5.399233 10.233808 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789238 2.410069 1.385615 0.000000 26 C 8.029979 9.070173 9.021981 7.912657 6.702653 27 C 8.693301 9.599899 9.351902 8.128971 7.045074 28 C 10.076062 10.982806 10.710410 9.465652 8.406350 29 C 10.839050 11.845444 11.699288 10.509184 9.368532 30 C 10.323044 11.429460 11.446220 10.350786 9.121022 31 C 8.969690 10.100014 10.178276 9.135264 7.873631 32 H 7.939998 8.388794 8.111218 7.339657 6.831293 33 H 9.098652 10.063226 10.119472 9.214494 8.156690 34 H 5.101062 5.995393 5.840153 4.722266 3.528120 35 H 6.800790 8.069977 8.397429 7.540841 6.166310 36 H 2.928297 4.248916 5.272144 5.287050 4.290777 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244143 9.036088 8.656841 7.381842 6.399271 42 H 11.916340 12.911683 12.736611 11.525930 10.407276 43 H 11.054624 12.213242 12.312959 11.263375 10.000973 44 H 7.088615 8.245712 8.555104 7.776998 6.541151 45 H 5.419228 6.517926 6.812288 6.091327 4.901696 46 H 6.433252 7.420243 7.299544 6.144478 4.914635 47 H 6.774076 7.930420 8.086443 7.124077 5.812628 48 H 7.825998 8.928265 8.927685 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617051 5.600407 6.418123 7.181258 7.194987 33 H 3.148057 3.671420 4.080021 4.070457 3.593781 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294815 8.306242 9.593928 10.024523 9.210547 37 H 8.335425 9.139986 10.509782 11.159153 10.518692 38 H 10.049583 10.624879 12.009997 12.843257 12.381166 39 H 8.134153 8.165360 9.447643 10.583639 10.567304 40 H 5.881423 6.107231 7.446043 8.457288 8.301796 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986118 4.051176 45 H 3.459950 4.486554 5.711443 6.135336 5.431462 46 H 3.321371 3.651471 4.732521 5.438069 5.221080 47 H 4.004031 4.723072 5.635212 5.956311 5.402184 48 H 2.662847 3.187461 3.923795 4.232187 3.844646 31 32 33 34 35 31 C 0.000000 32 H 6.462239 0.000000 33 H 3.094477 4.161885 0.000000 34 H 4.431163 5.025827 4.972441 0.000000 35 H 2.829446 7.117593 4.766476 3.474616 0.000000 36 H 7.850853 8.751706 8.539416 5.213477 5.205135 37 H 9.141913 8.403148 9.278313 5.631107 6.814869 38 H 11.035655 9.149018 10.906014 7.020024 8.938918 39 H 9.429287 7.385887 9.487598 5.010229 8.078596 40 H 7.113824 6.459343 7.565840 2.740145 5.624287 41 H 3.368892 5.262525 4.235306 3.170664 4.520359 42 H 3.389605 7.961191 4.837431 6.929718 6.060474 43 H 2.135752 7.984398 4.096578 6.552621 4.572642 44 H 2.806453 5.153991 2.676918 3.641783 2.556997 45 H 4.104405 4.599016 3.786422 2.555019 3.024801 46 H 4.246091 7.405782 6.245027 2.639534 3.062179 47 H 4.424394 8.587178 6.821994 3.871028 2.512281 48 H 3.062551 7.870443 5.725257 3.737043 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305483 0.000000 38 H 4.707955 2.456672 0.000000 39 H 6.301623 4.959089 4.305484 0.000000 40 H 4.763438 4.299943 4.958047 2.472608 0.000000 41 H 8.202835 8.801688 10.082834 7.316296 5.416291 42 H 11.087527 12.242283 13.914801 11.558864 9.475873 43 H 9.723417 11.167082 13.133721 11.532109 9.223478 44 H 6.023872 7.103633 9.055044 8.290396 6.096603 45 H 4.826057 5.525817 7.338609 6.660697 4.587183 46 H 5.803149 6.868307 8.444934 6.372290 4.036943 47 H 5.371116 6.958254 8.858602 7.544047 5.157562 48 H 6.700439 8.105747 9.917379 8.081572 5.697130 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986097 4.529434 0.000000 45 H 4.562594 7.194342 6.082808 1.772397 0.000000 46 H 3.490530 6.393236 6.056358 4.762129 4.403985 47 H 4.891520 6.870278 5.982082 4.903898 4.822650 48 H 3.550612 5.129086 4.542028 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597710540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000026 0.000011 -0.000017 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2600 479. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000080 0.000000557 0.000000293 2 9 0.000000357 0.000001053 0.000000633 3 9 -0.000000299 0.000000471 -0.000000049 4 8 -0.000000066 -0.000000045 -0.000000062 5 7 0.000000593 -0.000000402 0.000000555 6 7 0.000000422 -0.000000298 0.000000165 7 7 0.000001282 -0.000000404 0.000000562 8 7 -0.000000038 -0.000000046 -0.000000150 9 7 -0.000000419 -0.000002059 -0.000001088 10 6 0.000000850 -0.000000661 0.000000254 11 6 0.000000672 -0.000000178 0.000000686 12 6 0.000000542 0.000000293 0.000000339 13 6 -0.000000037 0.000000369 0.000000173 14 6 -0.000000144 0.000000581 0.000000085 15 6 -0.000000573 0.000000852 -0.000000064 16 6 -0.000000328 0.000000383 0.000000115 17 6 -0.000000124 0.000000135 0.000000011 18 6 -0.000000167 -0.000000013 -0.000000223 19 6 -0.000000556 -0.000001588 -0.000001102 20 6 -0.000000191 -0.000000542 -0.000000440 21 6 -0.000000091 -0.000000752 -0.000000262 22 6 -0.000000125 -0.000001160 -0.000000547 23 6 -0.000000233 -0.000001374 -0.000000730 24 6 -0.000000419 -0.000001130 -0.000000618 25 6 -0.000000401 -0.000000705 -0.000000584 26 6 0.000000002 0.000000540 0.000000236 27 6 -0.000000132 0.000000390 0.000000079 28 6 -0.000000203 0.000000680 0.000000049 29 6 0.000000002 0.000000961 0.000000379 30 6 0.000000130 0.000001113 0.000000597 31 6 0.000000078 0.000000944 0.000000421 32 1 0.000000884 -0.000001026 0.000000244 33 1 0.000000793 0.000000293 0.000000620 34 1 -0.000000099 -0.000000158 -0.000000151 35 1 -0.000000004 0.000000887 0.000000324 36 1 -0.000000062 0.000000140 0.000000000 37 1 0.000000035 -0.000000611 -0.000000183 38 1 -0.000000090 -0.000001270 -0.000000557 39 1 -0.000000588 -0.000001248 -0.000000931 40 1 -0.000000441 -0.000000573 -0.000000575 41 1 -0.000000253 0.000000130 -0.000000109 42 1 -0.000000050 0.000001140 0.000000409 43 1 0.000000257 0.000001397 0.000000717 44 1 0.000000570 0.000000436 0.000000640 45 1 0.000000465 0.000000006 0.000000291 46 1 -0.000000654 0.000000531 -0.000000278 47 1 -0.000000662 0.000000980 -0.000000116 48 1 -0.000000564 0.000000979 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 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 0.000000274 RMS 0.000000062 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 4.05D-11 DEPred=-2.69D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.49871904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045114D-03 Quartic linear search produced a step of -0.82176. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 -0.00000 0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 -0.00000 0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 -0.00000 0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R6 1.84684 0.00000 -0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 -0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 -0.00000 0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 -0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 0.00000 2.65015 R34 2.64904 -0.00000 -0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 0.00000 1.56490 A2 1.85601 0.00000 -0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11185 0.00000 -0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 0.00000 1.78795 A7 1.78469 -0.00000 -0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 -0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 -0.00000 0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 -0.00000 0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 -0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 -0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -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 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.746688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976613 6.695390 2 9 0 -1.994767 10.815128 2.800206 3 9 0 2.386996 9.360152 -0.036057 4 8 0 1.081037 8.426397 4.479609 5 7 0 1.111820 11.204076 5.090522 6 7 0 2.122446 10.931596 5.940790 7 7 0 2.691258 12.623068 4.552822 8 7 0 -0.489715 7.380869 6.490453 9 7 0 3.765523 4.212390 11.970403 10 6 0 3.042672 11.807298 5.578981 11 6 0 1.467964 12.209511 4.271979 12 6 0 -0.110356 10.433929 5.116186 13 6 0 -0.055258 9.193683 4.184242 14 6 0 -1.352897 8.342840 4.379035 15 6 0 -1.366127 7.118933 3.456151 16 6 0 -1.476021 7.894194 5.808474 17 6 0 -2.183961 7.277361 8.050516 18 6 0 -0.864688 7.031800 7.769187 19 6 0 2.980426 4.692459 11.260116 20 6 0 0.122881 6.437200 8.679385 21 6 0 -0.115387 6.360296 10.059255 22 6 0 0.815462 5.786656 10.908693 23 6 0 2.015180 5.282157 10.387289 24 6 0 2.268704 5.360200 9.011601 25 6 0 1.328072 5.933204 8.170884 26 6 0 0.068976 9.646647 2.734862 27 6 0 1.185376 9.289437 1.978297 28 6 0 1.299919 9.719921 0.665793 29 6 0 0.336113 10.505730 0.054413 30 6 0 -0.782377 10.869070 0.796876 31 6 0 -0.895021 10.438601 2.108453 32 1 0 4.000051 11.862250 6.079893 33 1 0 0.813337 12.606003 3.508323 34 1 0 0.898009 7.979858 5.329452 35 1 0 -2.211514 8.977297 4.142467 36 1 0 -2.733955 7.070010 8.957311 37 1 0 -1.029281 6.766964 10.479608 38 1 0 0.623737 5.734131 11.974938 39 1 0 3.197098 4.969581 8.608862 40 1 0 1.518933 5.987327 7.104954 41 1 0 1.958304 8.675429 2.423413 42 1 0 0.459681 10.823445 -0.974743 43 1 0 -1.569168 11.481949 0.371103 44 1 0 -0.941532 11.084424 4.839187 45 1 0 -0.251358 10.109629 6.148700 46 1 0 -0.485229 6.498884 3.638139 47 1 0 -2.260580 6.517137 3.635746 48 1 0 -1.365661 7.427276 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916297 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441358 3.879137 5.595349 2.844233 0.000000 6 N 5.931122 5.179601 6.185638 3.081494 1.348542 7 N 7.626766 5.319693 5.638883 4.495578 2.190270 8 N 2.553703 5.260916 7.401916 2.757514 4.375115 9 N 9.342813 12.683438 13.136015 9.004239 10.161623 10 C 7.211549 5.837960 6.160121 4.060434 2.081023 11 C 6.590671 4.012595 5.246202 3.808514 1.344526 12 C 4.083912 3.009997 5.825408 2.419676 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874926 2.437443 3.842878 15 C 3.712551 3.806219 5.595043 2.957285 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262358 17 C 1.713050 6.333826 9.519681 4.973115 5.919698 18 C 2.540641 6.346764 8.770206 4.068423 5.337576 19 C 8.183175 11.567614 12.236954 7.970273 9.162791 20 C 3.979680 7.629904 9.467249 4.744796 6.048227 21 C 4.695256 8.721891 10.824804 6.068991 7.046740 22 C 6.069253 9.946380 11.620118 6.954990 7.955337 23 C 6.759236 10.210645 11.198858 6.757185 7.996307 24 C 6.292592 9.301336 9.893115 5.599202 7.131909 25 C 4.977815 7.982394 8.956515 4.461227 6.108803 26 C 5.260864 2.372478 3.623988 2.357418 3.010356 27 C 6.418398 3.621682 2.346596 2.648072 3.654750 28 C 7.588169 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945795 5.143131 30 C 6.922454 2.342249 3.607704 4.795986 4.704849 31 C 5.602148 1.352677 4.066154 3.684582 3.675064 32 H 7.998861 6.913078 6.802006 4.783999 3.123128 33 H 6.772044 3.405012 5.057131 4.299321 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240121 35 H 2.843546 2.286102 6.225185 3.355301 4.111192 36 H 2.447725 7.244463 10.599508 6.036867 6.843431 37 H 4.419114 8.734586 11.356706 6.573214 7.301679 38 H 6.765921 10.809662 12.669693 7.977304 8.806458 39 H 7.118197 9.739937 9.729749 5.786020 7.456274 40 H 4.921996 7.361020 7.945032 3.610160 5.606973 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112086 43 H 7.364163 2.554668 4.507664 5.765397 5.434871 44 H 4.146844 2.310685 6.149814 3.359343 2.072134 45 H 3.494236 3.840522 6.765637 2.719266 2.043480 46 H 4.204424 4.648742 5.471404 2.622321 5.176757 47 H 3.462222 4.386515 6.569995 3.940023 5.954566 48 H 4.608834 3.468038 4.877595 3.358113 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430680 0.000000 9 N 9.176256 11.265614 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952658 0.000000 11 C 2.201441 1.321495 5.663031 11.335716 2.085602 12 C 2.431676 3.599826 3.369525 10.035451 3.470145 13 C 3.293660 4.409068 2.965410 10.001797 4.286426 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734105 6.925356 3.169179 10.357331 6.776774 16 C 4.710868 6.426906 1.304377 8.888129 5.981942 17 C 6.029056 8.036056 2.305424 7.756025 7.344828 18 C 5.241604 7.365598 1.377539 6.858436 6.547506 19 C 8.243676 10.390668 6.482215 1.162477 9.104949 20 C 5.630076 7.867023 2.461139 5.389752 6.853877 21 C 6.547246 8.798884 3.730688 4.829850 7.727613 22 C 7.270397 9.521147 4.875023 3.508333 8.343525 23 C 7.190203 9.401439 5.085707 2.591207 8.170252 24 C 6.363310 8.532790 4.248313 3.508910 7.344860 25 C 5.530666 7.726767 2.867739 4.831017 6.645508 26 C 4.018184 4.363533 4.421578 11.335380 4.647611 27 C 4.390460 4.473137 5.177656 11.501120 4.770125 28 C 5.474513 5.047086 6.526915 12.814301 5.615491 29 C 6.166180 5.501410 7.202038 13.905316 6.288115 30 C 5.907771 5.408306 6.683563 13.778334 6.195143 31 C 4.902545 4.858830 5.358724 12.559635 5.424326 32 H 2.100207 2.150286 6.356833 9.657819 1.081900 33 H 3.230217 2.148920 6.155734 12.279045 3.145710 34 H 3.253573 5.037688 1.905909 8.155899 4.394444 35 H 5.082957 6.123496 3.320575 10.941019 6.138317 36 H 6.898977 8.925744 3.349423 7.712842 8.199050 37 H 6.919423 9.124864 4.072022 5.633691 8.124155 38 H 8.103747 10.335371 5.833618 3.490922 9.145647 39 H 6.619600 8.676589 4.888206 3.492335 7.480534 40 H 5.115203 7.205608 2.520762 5.645366 6.206644 41 H 4.182005 4.544828 4.920314 10.692510 4.576250 42 H 7.113443 6.226761 8.275375 14.906758 7.112742 43 H 6.704649 6.077841 7.445168 14.691807 6.963973 44 H 3.259578 3.955577 4.080090 10.965193 4.116275 45 H 2.520675 4.186071 2.760388 9.208963 3.749305 46 H 5.634812 6.959336 2.985567 9.629308 6.662748 47 H 6.634123 7.914804 3.468624 10.540033 7.738633 48 H 6.076931 6.932238 4.175812 11.318468 6.976698 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445165 2.965562 2.519001 1.503242 2.479219 17 C 7.206941 4.782682 4.811625 3.912248 4.669277 18 C 6.669364 4.379716 4.263888 3.667465 4.342961 19 C 10.374376 8.959089 8.918765 8.913598 9.256466 20 C 7.386072 5.359536 5.276006 4.929746 5.473945 21 C 8.379312 6.405344 6.522842 6.142215 6.763199 22 C 9.258769 7.483810 7.588427 7.339774 7.878748 23 C 9.256603 7.670931 7.620009 7.537296 7.927651 24 C 8.367691 6.824728 6.587851 6.593390 6.867908 25 C 7.390065 5.626435 5.332694 5.231830 5.558180 26 C 3.299722 2.514494 1.523586 2.534747 2.994848 27 C 3.723931 3.582616 2.532694 3.619727 3.661326 28 C 4.385302 4.722784 3.806957 4.766755 4.653927 29 C 4.687410 5.081932 4.350877 5.121836 5.093116 30 C 4.351684 4.392881 3.848360 4.420316 4.634224 31 C 3.660691 3.108405 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211552 6.628214 7.627512 33 H 1.081162 2.855930 3.585422 4.860583 5.904296 34 H 4.396938 2.661719 1.921873 2.470147 3.062149 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125450 5.740511 5.870910 4.948538 5.668872 37 H 8.625092 6.561809 6.816840 6.309128 7.040333 38 H 10.098458 8.346824 8.551285 8.271045 8.857029 39 H 8.614816 7.279913 6.928067 7.069142 7.210629 40 H 6.836953 5.136347 4.614039 4.607221 4.787261 41 H 4.018378 3.823965 2.724617 3.859938 3.813275 42 H 5.519592 6.129933 5.434742 6.172664 6.057211 43 H 4.997034 5.073687 4.697672 5.095518 5.347397 44 H 2.719047 1.091203 2.188455 2.810203 4.221159 45 H 3.299644 1.091392 2.176351 2.732516 4.175738 46 H 6.068606 4.220158 2.782993 2.168397 1.092503 47 H 6.834468 4.707061 3.511153 2.170152 1.092914 48 H 5.862962 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281073 6.755798 27 C 4.868264 7.229989 6.544777 10.512211 7.359941 28 C 6.122605 8.522773 7.897451 11.846483 8.739527 29 C 6.573672 8.983919 8.545633 12.897840 9.538791 30 C 5.869169 8.214628 7.958928 12.719615 9.088174 31 C 4.527883 6.852950 6.606899 11.479990 7.760443 32 H 6.768050 7.946481 7.060641 8.903946 7.156883 33 H 5.721275 7.616412 7.214046 11.287637 8.079031 34 H 2.423390 4.170879 3.155665 7.093393 3.768643 35 H 2.118877 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939252 37 H 4.825942 2.737567 2.728298 4.581541 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674489 3.407300 40 H 3.779783 4.033572 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638029 10.050814 9.622205 13.915276 10.609183 43 H 6.515034 8.776669 8.662088 13.614940 9.866107 44 H 3.376797 5.133225 5.001456 9.872553 6.121829 45 H 2.554154 3.920919 3.532022 8.118912 4.475618 46 H 2.763858 4.791742 4.182529 8.565539 5.078165 47 H 2.689343 4.480403 4.393032 9.430197 5.579030 48 H 3.434342 5.703702 5.399235 10.233817 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070186 9.021980 7.912640 6.702634 27 C 8.693315 9.599911 9.351899 8.128952 7.045055 28 C 10.076076 10.982817 10.710408 9.465634 8.406331 29 C 10.839065 11.845456 11.699286 10.509167 9.368515 30 C 10.323060 11.429473 11.446219 10.350770 9.121006 31 C 8.969707 10.100028 10.178276 9.135248 7.873614 32 H 7.940003 8.388788 8.111165 7.339559 6.831200 33 H 9.098686 10.063248 10.119452 9.214435 8.156633 34 H 5.101077 5.995405 5.840152 4.722248 3.528098 35 H 6.800796 8.069981 8.397429 7.540836 6.166305 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656838 7.381822 6.399250 42 H 11.916354 12.911695 12.736609 11.525913 10.407259 43 H 11.054641 12.213256 12.312959 11.263360 10.000957 44 H 7.088653 8.245743 8.555108 7.776978 6.541129 45 H 5.419264 6.517955 6.812292 6.091304 4.901668 46 H 6.433251 7.420244 7.299554 6.144497 4.914654 47 H 6.774063 7.930410 8.086448 7.124096 5.812648 48 H 7.825997 8.928266 8.927693 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617070 5.600433 6.418159 7.181295 7.195018 33 H 3.148031 3.671376 4.079976 4.070427 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996891 5.053582 4.100514 36 H 7.294817 8.306242 9.593928 10.024524 9.210549 37 H 8.335456 9.140015 10.509809 11.159182 10.518723 38 H 10.049604 10.624899 12.010017 12.843278 12.381188 39 H 8.134124 8.165328 9.447612 10.583609 10.567276 40 H 5.881387 6.107194 7.446008 8.457255 8.301765 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991291 4.929826 4.986112 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321365 3.651464 4.732514 5.438062 5.221073 47 H 4.004030 4.723071 5.635211 5.956310 5.402184 48 H 2.662847 3.187463 3.923795 4.232185 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462262 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025813 4.972413 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850856 8.751682 8.539436 5.213478 5.205134 37 H 9.141946 8.403191 9.278384 5.631133 6.814881 38 H 11.035678 9.149038 10.906059 7.020043 8.938925 39 H 9.429259 7.385750 9.487505 5.010200 8.078587 40 H 7.113792 6.459212 7.565745 2.740098 5.624277 41 H 3.368893 5.262547 4.235256 3.170663 4.520360 42 H 3.389605 7.961232 4.837403 6.929718 6.060477 43 H 2.135752 7.984429 4.096581 6.552621 4.572644 44 H 2.806449 5.153989 2.676932 3.641785 2.557001 45 H 4.104402 4.599010 3.786429 2.555022 3.024791 46 H 4.246086 7.405782 6.245000 2.639540 3.062179 47 H 4.424393 8.587176 6.821985 3.871031 2.512282 48 H 3.062547 7.870454 5.725239 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801714 10.082853 7.316262 5.416250 42 H 11.087528 12.242311 13.914822 11.558834 9.475841 43 H 9.723421 11.167114 13.133744 11.532082 9.223449 44 H 6.023890 7.103697 9.055089 8.290357 6.096556 45 H 4.826062 5.525879 7.338653 6.660656 4.587127 46 H 5.803149 6.868300 8.444931 6.372314 4.036975 47 H 5.371109 6.958230 8.858584 7.544075 5.157600 48 H 6.700435 8.105743 9.917378 8.081589 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986091 4.529429 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490525 6.393228 6.056352 4.762132 4.403986 47 H 4.891519 6.870278 5.982082 4.903903 4.822646 48 H 3.550616 5.129084 4.542023 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602103240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-96107.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000028 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2028 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000005 0.000000624 0.000000239 2 9 0.000000327 0.000001071 0.000000635 3 9 -0.000000314 0.000000480 -0.000000051 4 8 -0.000000154 0.000000001 -0.000000094 5 7 0.000000592 -0.000000241 0.000000421 6 7 0.000000619 -0.000000539 0.000000177 7 7 0.000001009 -0.000000397 0.000000525 8 7 -0.000000123 0.000000022 -0.000000090 9 7 -0.000000391 -0.000002074 -0.000001065 10 6 0.000000836 -0.000000664 0.000000302 11 6 0.000000791 -0.000000049 0.000000660 12 6 0.000000458 0.000000229 0.000000410 13 6 0.000000086 0.000000351 0.000000180 14 6 -0.000000185 0.000000592 0.000000105 15 6 -0.000000520 0.000000822 -0.000000082 16 6 -0.000000188 0.000000432 0.000000076 17 6 -0.000000101 0.000000097 -0.000000027 18 6 -0.000000140 -0.000000070 -0.000000194 19 6 -0.000000635 -0.000001564 -0.000001174 20 6 -0.000000223 -0.000000542 -0.000000391 21 6 -0.000000046 -0.000000672 -0.000000271 22 6 -0.000000000 -0.000001205 -0.000000569 23 6 -0.000000291 -0.000001338 -0.000000701 24 6 -0.000000447 -0.000001136 -0.000000598 25 6 -0.000000359 -0.000000851 -0.000000570 26 6 0.000000027 0.000000557 0.000000224 27 6 -0.000000157 0.000000430 0.000000071 28 6 -0.000000165 0.000000635 0.000000120 29 6 -0.000000022 0.000000980 0.000000358 30 6 0.000000120 0.000001133 0.000000557 31 6 0.000000149 0.000000900 0.000000457 32 1 0.000000891 -0.000001030 0.000000249 33 1 0.000000822 0.000000236 0.000000686 34 1 -0.000000132 -0.000000159 -0.000000137 35 1 -0.000000028 0.000000841 0.000000309 36 1 -0.000000039 0.000000100 0.000000028 37 1 0.000000033 -0.000000563 -0.000000192 38 1 -0.000000078 -0.000001252 -0.000000575 39 1 -0.000000614 -0.000001262 -0.000000919 40 1 -0.000000474 -0.000000570 -0.000000586 41 1 -0.000000257 0.000000141 -0.000000127 42 1 -0.000000046 0.000001139 0.000000401 43 1 0.000000248 0.000001402 0.000000720 44 1 0.000000562 0.000000395 0.000000591 45 1 0.000000470 0.000000080 0.000000343 46 1 -0.000000670 0.000000527 -0.000000279 47 1 -0.000000676 0.000000978 -0.000000122 48 1 -0.000000560 0.000000980 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 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 0.000000277 RMS 0.000000033 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= 1.05D-11 DEPred=-2.75D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.35330269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.109221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976602 6.695385 2 9 0 -1.994762 10.815132 2.800211 3 9 0 2.386997 9.360154 -0.036056 4 8 0 1.081038 8.426393 4.479609 5 7 0 1.111820 11.204077 5.090520 6 7 0 2.122457 10.931592 5.940773 7 7 0 2.691245 12.623083 4.552818 8 7 0 -0.489715 7.380868 6.490453 9 7 0 3.765520 4.212394 11.970408 10 6 0 3.042675 11.807302 5.578964 11 6 0 1.467950 12.209523 4.271985 12 6 0 -0.110353 10.433926 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352895 8.342838 4.379034 15 6 0 -1.366123 7.118933 3.456150 16 6 0 -1.476022 7.894191 5.808473 17 6 0 -2.183964 7.277348 8.050512 18 6 0 -0.864690 7.031795 7.769185 19 6 0 2.980423 4.692461 11.260119 20 6 0 0.122879 6.437197 8.679384 21 6 0 -0.115382 6.360312 10.059256 22 6 0 0.815467 5.786673 10.908696 23 6 0 2.015178 5.282158 10.387291 24 6 0 2.268695 5.360184 9.011601 25 6 0 1.328063 5.933186 8.170882 26 6 0 0.068979 9.646648 2.734865 27 6 0 1.185378 9.289437 1.978298 28 6 0 1.299921 9.719923 0.665795 29 6 0 0.336115 10.505734 0.054417 30 6 0 -0.782373 10.869074 0.796880 31 6 0 -0.895017 10.438604 2.108457 32 1 0 4.000060 11.862252 6.079864 33 1 0 0.813312 12.606021 3.508341 34 1 0 0.898011 7.979854 5.329452 35 1 0 -2.211512 8.977296 4.142465 36 1 0 -2.733961 7.069991 8.957304 37 1 0 -1.029270 6.766993 10.479609 38 1 0 0.623747 5.734162 11.974943 39 1 0 3.197084 4.969553 8.608862 40 1 0 1.518920 5.987295 7.104951 41 1 0 1.958305 8.675427 2.423414 42 1 0 0.459684 10.823450 -0.974739 43 1 0 -1.569164 11.481956 0.371109 44 1 0 -0.941532 11.084418 4.839196 45 1 0 -0.251349 10.109624 6.148704 46 1 0 -0.485226 6.498883 3.638139 47 1 0 -2.260577 6.517136 3.635741 48 1 0 -1.365654 7.427276 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441367 3.879130 5.595347 2.844237 0.000000 6 N 5.931140 5.179594 6.185619 3.081489 1.348542 7 N 7.626775 5.319679 5.638886 4.495590 2.190270 8 N 2.553703 5.260914 7.401916 2.757513 4.375117 9 N 9.342812 12.683434 13.136016 9.004238 10.161624 10 C 7.211565 5.837948 6.160105 4.060436 2.081023 11 C 6.590675 4.012583 5.246215 3.808527 1.344526 12 C 4.083918 3.009996 5.825409 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712548 3.806223 5.595040 2.957282 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262361 17 C 1.713050 6.333827 9.519681 4.973116 5.919708 18 C 2.540641 6.346763 8.770206 4.068424 5.337581 19 C 8.183174 11.567610 12.236955 7.970271 9.162792 20 C 3.979680 7.629902 9.467249 4.744795 6.048231 21 C 4.695256 8.721882 10.824799 6.068985 7.046732 22 C 6.069253 9.946372 11.620115 6.954985 7.955329 23 C 6.759236 10.210641 11.198859 6.757184 7.996309 24 C 6.292592 9.301338 9.893121 5.599207 7.131923 25 C 4.977814 7.982398 8.956522 4.461233 6.108820 26 C 5.260865 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922455 2.342249 3.607705 4.795986 4.704842 31 C 5.602149 1.352677 4.066154 3.684582 3.675057 32 H 7.998880 6.913066 6.801981 4.783998 3.123128 33 H 6.772041 3.404998 5.057162 4.299340 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240126 35 H 2.843548 2.286103 6.225183 3.355301 4.111192 36 H 2.447726 7.244466 10.599508 6.036869 6.843443 37 H 4.419114 8.734572 11.356697 6.573204 7.301661 38 H 6.765922 10.809651 12.669686 7.977296 8.806444 39 H 7.118196 9.739943 9.729760 5.786029 7.456296 40 H 4.921994 7.361030 7.945043 3.610175 5.607002 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364164 2.554668 4.507664 5.765397 5.434863 44 H 4.146843 2.310685 6.149819 3.359343 2.072134 45 H 3.494248 3.840526 6.765636 2.719264 2.043480 46 H 4.204420 4.648745 5.471403 2.622318 5.176758 47 H 3.462218 4.386517 6.569991 3.940021 5.954566 48 H 4.608833 3.468043 4.877590 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442210 6.430688 0.000000 9 N 9.176261 11.265628 7.627329 0.000000 10 C 1.320823 1.357194 5.736018 9.952672 0.000000 11 C 2.201441 1.321495 5.663035 11.335723 2.085602 12 C 2.431676 3.599826 3.369522 10.035444 3.470145 13 C 3.293654 4.409071 2.965408 10.001794 4.286424 14 C 4.606381 5.891160 2.475592 10.044286 5.723930 15 C 5.734101 6.925358 3.169179 10.357332 6.776772 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029076 8.036069 2.305424 7.756023 7.344847 18 C 5.241618 7.365609 1.377539 6.858436 6.547521 19 C 8.243682 10.390681 6.482214 1.162477 9.104963 20 C 5.630088 7.867035 2.461139 5.389751 6.853893 21 C 6.547246 8.798882 3.730686 4.829850 7.727616 22 C 7.270397 9.521147 4.875021 3.508333 8.343529 23 C 7.190211 9.401453 5.085707 2.591207 8.170267 24 C 6.363329 8.532819 4.248315 3.508909 7.344888 25 C 5.530688 7.726796 2.867742 4.831016 6.645538 26 C 4.018172 4.363531 4.421577 11.335378 4.647601 27 C 4.390443 4.473139 5.177655 11.501119 4.770113 28 C 5.474495 5.047085 6.526915 12.814301 5.615475 29 C 6.166162 5.501401 7.202037 13.905315 6.288097 30 C 5.907756 5.408293 6.683562 13.778332 6.195126 31 C 4.902533 4.858819 5.358722 12.559632 5.424313 32 H 2.100207 2.150286 6.356844 9.657838 1.081900 33 H 3.230216 2.148920 6.155736 12.279050 3.145710 34 H 3.253574 5.037701 1.905909 8.155897 4.394451 35 H 5.082959 6.123494 3.320574 10.941019 6.138318 36 H 6.899001 8.925759 3.349423 7.712840 8.199074 37 H 6.919415 9.124849 4.072018 5.633691 8.124147 38 H 8.103741 10.335362 5.833615 3.490922 9.145643 39 H 6.619625 8.676629 4.888209 3.492334 7.480571 40 H 5.115236 7.205651 2.520767 5.645366 6.206685 41 H 4.181990 4.544837 4.920314 10.692510 4.576242 42 H 7.113425 6.226751 8.275374 14.906758 7.112723 43 H 6.704635 6.077824 7.445167 14.691804 6.963954 44 H 3.259580 3.955575 4.080082 10.965183 4.116276 45 H 2.520679 4.186070 2.760384 9.208952 3.749307 46 H 5.634807 6.959341 2.985567 9.629308 6.662747 47 H 6.634122 7.914806 3.468626 10.540036 7.738633 48 H 6.076922 6.932236 4.175812 11.318468 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206947 4.782686 4.811627 3.912248 4.669274 18 C 6.669370 4.379715 4.263887 3.667465 4.342960 19 C 10.374383 8.959083 8.918763 8.913597 9.256466 20 C 7.386078 5.359533 5.276004 4.929745 5.473945 21 C 8.379304 6.405331 6.522834 6.142212 6.763200 22 C 9.258762 7.483798 7.588420 7.339772 7.878750 23 C 9.256609 7.670925 7.620006 7.537295 7.927651 24 C 8.367712 6.824731 6.587854 6.593392 6.867907 25 C 7.390087 5.626442 5.332699 5.231832 5.558178 26 C 3.299726 2.514494 1.523586 2.534746 2.994848 27 C 3.723942 3.582616 2.532694 3.619726 3.661324 28 C 4.385310 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121835 5.093115 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211548 6.628215 7.627508 33 H 1.081162 2.855929 3.585431 4.860585 5.904303 34 H 4.396951 2.661719 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125457 5.740516 5.870913 4.948538 5.668869 37 H 8.625071 6.561788 6.816827 6.309123 7.040335 38 H 10.098443 8.346806 8.551275 8.271042 8.857032 39 H 8.614847 7.279923 6.928075 7.069145 7.210627 40 H 6.836989 5.136363 4.614051 4.607225 4.787257 41 H 4.018395 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172663 6.057210 43 H 4.997024 5.073687 4.697672 5.095518 5.347399 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068614 4.220158 2.782992 2.168397 1.092503 47 H 6.834471 4.707062 3.511152 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240628 5.749224 10.281071 6.755797 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122605 8.522773 7.897451 11.846483 8.739527 29 C 6.573671 8.983919 8.545632 12.897839 9.538791 30 C 5.869168 8.214628 7.958927 12.719613 9.088173 31 C 4.527882 6.852950 6.606899 11.479987 7.760442 32 H 6.768060 7.946506 7.060660 8.903965 7.156903 33 H 5.721275 7.616412 7.214047 11.287641 8.079033 34 H 2.423392 4.170881 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825938 2.737571 2.728297 4.581541 2.162643 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515033 8.776670 8.662087 13.614937 9.866106 44 H 3.376792 5.133222 5.001449 9.872542 6.121820 45 H 2.554158 3.920926 3.532022 8.118901 4.475613 46 H 2.763857 4.791738 4.182526 8.565539 5.078164 47 H 2.689344 4.480401 4.393032 9.430199 5.579031 48 H 3.434342 5.703701 5.399234 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070180 9.021978 7.912645 6.702640 27 C 8.693310 9.599906 9.351899 8.128958 7.045061 28 C 10.076070 10.982813 10.710408 9.465639 8.406337 29 C 10.839058 11.845450 11.699285 10.509172 9.368520 30 C 10.323053 11.429467 11.446218 10.350774 9.121011 31 C 8.969699 10.100021 10.178274 9.135252 7.873619 32 H 7.940011 8.388797 8.111185 7.339591 6.831234 33 H 9.098673 10.063238 10.119456 9.214454 8.156653 34 H 5.101071 5.995400 5.840150 4.722252 3.528104 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656838 7.381828 6.399257 42 H 11.916348 12.911690 12.736608 11.525918 10.407264 43 H 11.054634 12.213249 12.312957 11.263364 10.000962 44 H 7.088634 8.245725 8.555099 7.776978 6.541131 45 H 5.419248 6.517939 6.812282 6.091304 4.901672 46 H 6.433252 7.420245 7.299554 6.144494 4.914650 47 H 6.774069 7.930416 8.086450 7.124094 5.812645 48 H 7.825998 8.928267 8.927692 7.816101 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181271 7.194998 33 H 3.148045 3.671401 4.080002 4.070444 3.593774 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762247 4.039791 4.996888 5.053580 4.100512 36 H 7.294819 8.306243 9.593928 10.024524 9.210550 37 H 8.335444 9.140004 10.509799 11.159171 10.518710 38 H 10.049595 10.624891 12.010009 12.843269 12.381178 39 H 8.134132 8.165338 9.447622 10.583618 10.567284 40 H 5.881398 6.107206 7.446020 8.457266 8.301775 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929831 4.986117 4.051175 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321366 3.651464 4.732514 5.438063 5.221075 47 H 4.004029 4.723068 5.635208 5.956308 5.402183 48 H 2.662846 3.187458 3.923791 4.232183 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025818 4.972428 0.000000 35 H 2.829447 7.117592 4.766479 3.474617 0.000000 36 H 7.850858 8.751712 8.539436 5.213480 5.205135 37 H 9.141933 8.403189 9.278358 5.631124 6.814875 38 H 11.035668 9.149040 10.906041 7.020035 8.938922 39 H 9.429267 7.385791 9.487535 5.010208 8.078590 40 H 7.113803 6.459256 7.565779 2.740112 5.624282 41 H 3.368892 5.262533 4.235285 3.170663 4.520358 42 H 3.389605 7.961206 4.837418 6.929718 6.060474 43 H 2.135752 7.984408 4.096577 6.552621 4.572643 44 H 2.806452 5.153991 2.676925 3.641784 2.557000 45 H 4.104404 4.599013 3.786425 2.555019 3.024798 46 H 4.246088 7.405778 6.245013 2.639537 3.062179 47 H 4.424394 8.587175 6.821989 3.871030 2.512282 48 H 3.062549 7.870444 5.725247 3.737047 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801705 10.082846 7.316273 5.416263 42 H 11.087528 12.242300 13.914813 11.558844 9.475852 43 H 9.723422 11.167101 13.133734 11.532090 9.223459 44 H 6.023889 7.103669 9.055066 8.290362 6.096567 45 H 4.826071 5.525856 7.338632 6.660661 4.587140 46 H 5.803144 6.868302 8.444934 6.372311 4.036968 47 H 5.371105 6.958238 8.858592 7.544071 5.157591 48 H 6.700432 8.105744 9.917379 8.081587 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490522 6.393230 6.056354 4.762130 4.403986 47 H 4.891515 6.870275 5.982082 4.903901 4.822650 48 H 3.550610 5.129082 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600764727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000015 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3167 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000013 0.000000606 0.000000216 2 9 0.000000309 0.000001059 0.000000649 3 9 -0.000000327 0.000000496 -0.000000039 4 8 -0.000000096 -0.000000032 -0.000000068 5 7 0.000000713 -0.000000063 0.000000344 6 7 0.000000654 -0.000000484 0.000000321 7 7 0.000000892 -0.000000440 0.000000462 8 7 -0.000000219 0.000000051 -0.000000146 9 7 -0.000000488 -0.000002014 -0.000001152 10 6 0.000000815 -0.000000776 0.000000417 11 6 0.000000754 -0.000000053 0.000000533 12 6 0.000000468 0.000000134 0.000000422 13 6 -0.000000008 0.000000328 0.000000159 14 6 -0.000000124 0.000000678 0.000000135 15 6 -0.000000535 0.000000759 -0.000000085 16 6 -0.000000105 0.000000304 0.000000037 17 6 -0.000000048 0.000000144 0.000000053 18 6 -0.000000156 -0.000000140 -0.000000141 19 6 -0.000000224 -0.000001819 -0.000000791 20 6 -0.000000208 -0.000000532 -0.000000353 21 6 -0.000000105 -0.000000725 -0.000000380 22 6 -0.000000295 -0.000001052 -0.000000534 23 6 -0.000000346 -0.000001303 -0.000000796 24 6 -0.000000438 -0.000001111 -0.000000869 25 6 -0.000000427 -0.000000703 -0.000000569 26 6 0.000000017 0.000000564 0.000000248 27 6 -0.000000130 0.000000414 0.000000055 28 6 -0.000000162 0.000000628 0.000000115 29 6 -0.000000032 0.000000984 0.000000362 30 6 0.000000144 0.000001115 0.000000521 31 6 0.000000148 0.000000931 0.000000470 32 1 0.000000899 -0.000001012 0.000000267 33 1 0.000000840 0.000000234 0.000000681 34 1 -0.000000151 -0.000000088 -0.000000172 35 1 -0.000000025 0.000000875 0.000000328 36 1 -0.000000023 0.000000145 0.000000031 37 1 0.000000045 -0.000000592 -0.000000187 38 1 -0.000000074 -0.000001280 -0.000000509 39 1 -0.000000550 -0.000001282 -0.000000927 40 1 -0.000000458 -0.000000585 -0.000000570 41 1 -0.000000248 0.000000153 -0.000000128 42 1 -0.000000049 0.000001139 0.000000412 43 1 0.000000248 0.000001396 0.000000722 44 1 0.000000584 0.000000455 0.000000557 45 1 0.000000448 -0.000000011 0.000000344 46 1 -0.000000695 0.000000541 -0.000000292 47 1 -0.000000679 0.000000983 -0.000000113 48 1 -0.000000567 0.000000981 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 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 0.000000197 RMS 0.000000030 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.77D-11 DEPred=-5.11D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.66204687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27961 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57680 -0.00000 0.00000 -0.00001 -0.00001 2.57679 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53666 D17 1.54077 -0.00000 0.00000 -0.00001 -0.00001 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00001 -0.00001 -0.60482 D19 -2.64493 -0.00000 0.00000 -0.00001 -0.00001 -2.64494 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 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D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.056677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976613 6.695392 2 9 0 -1.994765 10.815130 2.800206 3 9 0 2.386993 9.360143 -0.036057 4 8 0 1.081036 8.426400 4.479612 5 7 0 1.111823 11.204079 5.090518 6 7 0 2.122448 10.931601 5.940787 7 7 0 2.691262 12.623068 4.552813 8 7 0 -0.489715 7.380874 6.490457 9 7 0 3.765523 4.212386 11.970401 10 6 0 3.042675 11.807301 5.578976 11 6 0 1.467968 12.209511 4.271972 12 6 0 -0.110354 10.433934 5.116186 13 6 0 -0.055258 9.193686 4.184244 14 6 0 -1.352897 8.342844 4.379038 15 6 0 -1.366128 7.118937 3.456156 16 6 0 -1.476022 7.894199 5.808477 17 6 0 -2.183963 7.277357 8.050517 18 6 0 -0.864689 7.031801 7.769189 19 6 0 2.980425 4.692455 11.260114 20 6 0 0.122880 6.437199 8.679386 21 6 0 -0.115394 6.360281 10.059254 22 6 0 0.815455 5.786639 10.908691 23 6 0 2.015180 5.282155 10.387288 24 6 0 2.268710 5.360213 9.011602 25 6 0 1.328077 5.933217 8.170886 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185375 9.289434 1.978297 28 6 0 1.299918 9.719915 0.665793 29 6 0 0.336111 10.505724 0.054412 30 6 0 -0.782377 10.869066 0.796875 31 6 0 -0.895020 10.438601 2.108453 32 1 0 4.000054 11.862254 6.079888 33 1 0 0.813342 12.606001 3.508314 34 1 0 0.898008 7.979861 5.329455 35 1 0 -2.211514 8.977302 4.142470 36 1 0 -2.733958 7.070003 8.957310 37 1 0 -1.029294 6.766937 10.479606 38 1 0 0.623725 5.734102 11.974935 39 1 0 3.197110 4.969606 8.608865 40 1 0 1.518944 5.987352 7.104958 41 1 0 1.958303 8.675426 2.423415 42 1 0 0.459680 10.823436 -0.974745 43 1 0 -1.569168 11.481946 0.371101 44 1 0 -0.941530 11.084429 4.839185 45 1 0 -0.251356 10.109637 6.148700 46 1 0 -0.485231 6.498887 3.638145 47 1 0 -2.260582 6.517142 3.635750 48 1 0 -1.365662 7.427279 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441366 3.879137 5.595350 2.844233 0.000000 6 N 5.931129 5.179601 6.185640 3.081495 1.348542 7 N 7.626774 5.319692 5.638882 4.495577 2.190270 8 N 2.553703 5.260916 7.401915 2.757513 4.375117 9 N 9.342813 12.683440 13.136012 9.004238 10.161629 10 C 7.211556 5.837959 6.160121 4.060434 2.081023 11 C 6.590679 4.012594 5.246201 3.808512 1.344526 12 C 4.083919 3.009996 5.825408 2.419676 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002816 5.874925 2.437443 3.842878 15 C 3.712548 3.806219 5.595041 2.957285 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262360 17 C 1.713050 6.333830 9.519681 4.973116 5.919708 18 C 2.540641 6.346767 8.770205 4.068424 5.337582 19 C 8.183175 11.567615 12.236951 7.970272 9.162797 20 C 3.979681 7.629906 9.467247 4.744796 6.048233 21 C 4.695256 8.721898 10.824806 6.068995 7.046757 22 C 6.069253 9.946386 11.620120 6.954993 7.955352 23 C 6.759237 10.210646 11.198856 6.757185 7.996313 24 C 6.292593 9.301333 9.893108 5.599197 7.131905 25 C 4.977816 7.982391 8.956509 4.461221 6.108798 26 C 5.260865 2.372478 3.623988 2.357418 3.010355 27 C 6.418398 3.621682 2.346596 2.648073 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835366 3.614983 2.350884 4.945796 5.143131 30 C 6.922456 2.342249 3.607705 4.795986 4.704849 31 C 5.602150 1.352677 4.066154 3.684582 3.675063 32 H 7.998868 6.913078 6.802007 4.783999 3.123128 33 H 6.772052 3.405011 5.057128 4.299319 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240122 35 H 2.843547 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244468 10.599507 6.036868 6.843442 37 H 4.419114 8.734598 11.356713 6.573222 7.301704 38 H 6.765921 10.809671 12.669697 7.977310 8.806480 39 H 7.118197 9.739930 9.729737 5.786011 7.456262 40 H 4.921997 7.361012 7.945020 3.610147 5.606957 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112086 43 H 7.364166 2.554668 4.507664 5.765397 5.434871 44 H 4.146852 2.310684 6.149814 3.359343 2.072134 45 H 3.494244 3.840522 6.765637 2.719267 2.043480 46 H 4.204419 4.648741 5.471401 2.622321 5.176757 47 H 3.462217 4.386513 6.569992 3.940023 5.954565 48 H 4.608832 3.468037 4.877591 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442206 6.430682 0.000000 9 N 9.176263 11.265621 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952666 0.000000 11 C 2.201441 1.321495 5.663032 11.335722 2.085602 12 C 2.431676 3.599826 3.369527 10.035455 3.470145 13 C 3.293660 4.409067 2.965410 10.001798 4.286426 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734106 6.925354 3.169179 10.357329 6.776774 16 C 4.710871 6.426908 1.304377 8.888129 5.981944 17 C 6.029066 8.036067 2.305424 7.756025 7.344838 18 C 5.241611 7.365604 1.377539 6.858436 6.547513 19 C 8.243683 10.390674 6.482215 1.162477 9.104956 20 C 5.630084 7.867030 2.461139 5.389752 6.853885 21 C 6.547265 8.798904 3.730689 4.829850 7.727633 22 C 7.270415 9.521166 4.875023 3.508333 8.343545 23 C 7.190210 9.401446 5.085707 2.591207 8.170260 24 C 6.363306 8.532784 4.248312 3.508910 7.344854 25 C 5.530661 7.726760 2.867738 4.831016 6.645502 26 C 4.018185 4.363532 4.421577 11.335379 4.647611 27 C 4.390461 4.473135 5.177655 11.501118 4.770126 28 C 5.474515 5.047085 6.526914 12.814299 5.615492 29 C 6.166181 5.501409 7.202037 13.905314 6.288115 30 C 5.907771 5.408306 6.683563 13.778334 6.195143 31 C 4.902546 4.858829 5.358724 12.559635 5.424326 32 H 2.100207 2.150286 6.356835 9.657828 1.081900 33 H 3.230217 2.148920 6.155735 12.279050 3.145710 34 H 3.253575 5.037688 1.905908 8.155898 4.394445 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898988 8.925757 3.349423 7.712844 8.199062 37 H 6.919450 9.124894 4.072024 5.633690 8.124185 38 H 8.103771 10.335398 5.833619 3.490922 9.145674 39 H 6.619587 8.676573 4.888204 3.492335 7.480518 40 H 5.115185 7.205588 2.520760 5.645366 6.206624 41 H 4.182007 4.544826 4.920313 10.692508 4.576250 42 H 7.113444 6.226760 8.275374 14.906757 7.112743 43 H 6.704649 6.077841 7.445168 14.691807 6.963973 44 H 3.259577 3.955578 4.080092 10.965198 4.116275 45 H 2.520674 4.186071 2.760391 9.208968 3.749305 46 H 5.634813 6.959334 2.985566 9.629304 6.662748 47 H 6.634124 7.914803 3.468624 10.540031 7.738633 48 H 6.076931 6.932235 4.175812 11.318465 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379810 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965564 2.519002 1.503242 2.479219 17 C 7.206951 4.782691 4.811628 3.912248 4.669273 18 C 6.669371 4.379722 4.263890 3.667465 4.342959 19 C 10.374382 8.959094 8.918766 8.913598 9.256463 20 C 7.386078 5.359542 5.276007 4.929745 5.473942 21 C 8.379330 6.405358 6.522848 6.142216 6.763195 22 C 9.258786 7.483823 7.588432 7.339775 7.878744 23 C 9.256609 7.670936 7.620009 7.537296 7.927648 24 C 8.367686 6.824725 6.587847 6.593389 6.867907 25 C 7.390059 5.626432 5.332690 5.231829 5.558179 26 C 3.299720 2.514494 1.523586 2.534746 2.994846 27 C 3.723929 3.582616 2.532694 3.619726 3.661324 28 C 4.385300 4.722784 3.806957 4.766754 4.653925 29 C 4.687409 5.081932 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123684 3.613642 32 H 3.130593 4.456936 5.211552 6.628214 7.627512 33 H 1.081162 2.855930 3.585420 4.860582 5.904293 34 H 4.396938 2.661720 1.921873 2.470147 3.062149 35 H 4.899238 2.735831 2.167489 1.093492 2.153886 36 H 8.125462 5.740520 5.870913 4.948538 5.668867 37 H 8.625118 6.561829 6.816850 6.309131 7.040328 38 H 10.098481 8.346840 8.551292 8.271047 8.857024 39 H 8.614802 7.279905 6.928060 7.069139 7.210629 40 H 6.836935 5.136334 4.614029 4.607218 4.787263 41 H 4.018376 3.823965 2.724617 3.859937 3.813273 42 H 5.519591 6.129933 5.434742 6.172663 6.057208 43 H 4.997033 5.073686 4.697672 5.095517 5.347395 44 H 2.719047 1.091203 2.188455 2.810204 4.221158 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068604 4.220159 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281073 6.755799 27 C 4.868264 7.229989 6.544776 10.512209 7.359941 28 C 6.122605 8.522774 7.897450 11.846481 8.739526 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958929 12.719614 9.088175 31 C 4.527883 6.852952 6.606901 11.479990 7.760444 32 H 6.768052 7.946491 7.060648 8.903954 7.156891 33 H 5.721277 7.616422 7.214052 11.287642 8.079037 34 H 2.423390 4.170879 3.155665 7.093392 3.768643 35 H 2.118878 4.261855 4.330359 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603774 2.939253 37 H 4.825944 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183330 5.881616 4.632053 2.674489 3.407300 40 H 3.779782 4.033573 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746592 6.893157 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515034 8.776672 8.662089 13.614940 9.866109 44 H 3.376800 5.133234 5.001462 9.872558 6.121835 45 H 2.554158 3.920929 3.532030 8.118918 4.475626 46 H 2.763857 4.791736 4.182525 8.565535 5.078161 47 H 2.689343 4.480398 4.393029 9.430194 5.579027 48 H 3.434341 5.703699 5.399233 10.233814 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030000 9.070191 9.021980 7.912636 6.702629 27 C 8.693319 9.599914 9.351898 8.128947 7.045048 28 C 10.076079 10.982820 10.710406 9.465628 8.406325 29 C 10.839069 11.845459 11.699285 10.509162 9.368509 30 C 10.323066 11.429478 11.446220 10.350766 9.121001 31 C 8.969713 10.100033 10.178277 9.135244 7.873610 32 H 7.940024 8.388809 8.111173 7.339553 6.831194 33 H 9.098702 10.063264 10.119458 9.214430 8.156627 34 H 5.101080 5.995408 5.840151 4.722244 3.528093 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928288 4.248912 5.272149 5.287062 4.290790 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036100 8.656836 7.381816 6.399243 42 H 11.916358 12.911698 12.736608 11.525907 10.407253 43 H 11.054647 12.213262 12.312960 11.263356 10.000953 44 H 7.088667 8.245756 8.555114 7.776976 6.541126 45 H 5.419280 6.517969 6.812298 6.091303 4.901665 46 H 6.433245 7.420238 7.299550 6.144495 4.914653 47 H 6.774056 7.930404 8.086445 7.124097 5.812650 48 H 7.825994 8.928263 8.927690 7.816101 6.534634 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617070 5.600434 6.418160 7.181296 7.195019 33 H 3.148028 3.671372 4.079972 4.070424 3.593767 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294819 8.306243 9.593928 10.024525 9.210552 37 H 8.335465 9.140022 10.509817 11.159191 10.518733 38 H 10.049611 10.624905 12.010023 12.843285 12.381196 39 H 8.134115 8.165318 9.447601 10.583599 10.567267 40 H 5.881376 6.107182 7.445996 8.457244 8.301755 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986112 4.051170 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321364 3.651462 4.732511 5.438059 5.221071 47 H 4.004029 4.723069 5.635208 5.956307 5.402181 48 H 2.662845 3.187459 3.923791 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462263 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025814 4.972413 0.000000 35 H 2.829448 7.117592 4.766483 3.474615 0.000000 36 H 7.850859 8.751695 8.539448 5.213478 5.205135 37 H 9.141956 8.403221 9.278410 5.631140 6.814885 38 H 11.035686 9.149067 10.906082 7.020047 8.938928 39 H 9.429252 7.385732 9.487491 5.010193 8.078584 40 H 7.113783 6.459191 7.565728 2.740085 5.624274 41 H 3.368893 5.262548 4.235252 3.170663 4.520359 42 H 3.389605 7.961233 4.837400 6.929718 6.060476 43 H 2.135752 7.984430 4.096579 6.552620 4.572644 44 H 2.806449 5.153989 2.676933 3.641786 2.557002 45 H 4.104402 4.599010 3.786430 2.555023 3.024791 46 H 4.246084 7.405782 6.244997 2.639540 3.062179 47 H 4.424391 8.587176 6.821983 3.871031 2.512282 48 H 3.062545 7.870453 5.725235 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305454 0.000000 38 H 4.707943 2.456669 0.000000 39 H 6.301639 4.959088 4.305484 0.000000 40 H 4.763457 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801720 10.082858 7.316251 5.416238 42 H 11.087529 12.242320 13.914828 11.558824 9.475830 43 H 9.723424 11.167124 13.133752 11.532074 9.223440 44 H 6.023900 7.103717 9.055106 8.290349 6.096545 45 H 4.826073 5.525901 7.338671 6.660649 4.587115 46 H 5.803143 6.868293 8.444924 6.372314 4.036977 47 H 5.371102 6.958221 8.858576 7.544079 5.157606 48 H 6.700431 8.105740 9.917373 8.081588 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986091 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490523 6.393226 6.056350 4.762132 4.403987 47 H 4.891517 6.870274 5.982079 4.903903 4.822647 48 H 3.550613 5.129080 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600347936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000027 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000076 0.000000592 0.000000215 2 9 0.000000302 0.000001073 0.000000634 3 9 -0.000000327 0.000000490 -0.000000044 4 8 -0.000000140 0.000000021 -0.000000117 5 7 0.000000547 -0.000000129 0.000000421 6 7 0.000000704 -0.000000599 0.000000232 7 7 0.000000887 -0.000000392 0.000000531 8 7 -0.000000219 0.000000007 -0.000000149 9 7 -0.000000434 -0.000002038 -0.000001103 10 6 0.000000817 -0.000000671 0.000000326 11 6 0.000000903 -0.000000060 0.000000585 12 6 0.000000422 0.000000163 0.000000394 13 6 0.000000094 0.000000325 0.000000169 14 6 -0.000000161 0.000000624 0.000000146 15 6 -0.000000529 0.000000774 -0.000000094 16 6 -0.000000058 0.000000415 0.000000079 17 6 -0.000000069 0.000000153 -0.000000025 18 6 -0.000000156 -0.000000105 -0.000000149 19 6 -0.000000479 -0.000001679 -0.000001029 20 6 -0.000000207 -0.000000535 -0.000000318 21 6 -0.000000097 -0.000000726 -0.000000364 22 6 -0.000000049 -0.000001144 -0.000000559 23 6 -0.000000351 -0.000001303 -0.000000715 24 6 -0.000000463 -0.000001144 -0.000000712 25 6 -0.000000346 -0.000000774 -0.000000564 26 6 0.000000013 0.000000569 0.000000228 27 6 -0.000000136 0.000000424 0.000000040 28 6 -0.000000153 0.000000628 0.000000141 29 6 -0.000000035 0.000000990 0.000000364 30 6 0.000000142 0.000001133 0.000000521 31 6 0.000000161 0.000000917 0.000000455 32 1 0.000000889 -0.000001030 0.000000240 33 1 0.000000824 0.000000223 0.000000716 34 1 -0.000000149 -0.000000136 -0.000000132 35 1 -0.000000011 0.000000862 0.000000331 36 1 -0.000000007 0.000000120 0.000000036 37 1 0.000000049 -0.000000550 -0.000000193 38 1 -0.000000059 -0.000001243 -0.000000545 39 1 -0.000000598 -0.000001289 -0.000000913 40 1 -0.000000492 -0.000000598 -0.000000580 41 1 -0.000000258 0.000000144 -0.000000130 42 1 -0.000000043 0.000001137 0.000000405 43 1 0.000000246 0.000001400 0.000000726 44 1 0.000000559 0.000000414 0.000000587 45 1 0.000000470 0.000000054 0.000000357 46 1 -0.000000681 0.000000536 -0.000000292 47 1 -0.000000680 0.000000976 -0.000000118 48 1 -0.000000566 0.000000981 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000105 RMS 0.000000025 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= -1.91D-11 DEPred=-8.06D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.43206469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 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 0.000019 0.000004 NO Predicted change in Energy=-7.400443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976605 6.695387 2 9 0 -1.994763 10.815130 2.800210 3 9 0 2.386998 9.360154 -0.036055 4 8 0 1.081038 8.426394 4.479610 5 7 0 1.111819 11.204078 5.090520 6 7 0 2.122456 10.931594 5.940774 7 7 0 2.691245 12.623083 4.552818 8 7 0 -0.489715 7.380868 6.490453 9 7 0 3.765520 4.212390 11.970406 10 6 0 3.042673 11.807304 5.578965 11 6 0 1.467950 12.209523 4.271984 12 6 0 -0.110354 10.433927 5.116190 13 6 0 -0.055256 9.193682 4.184244 14 6 0 -1.352895 8.342838 4.379035 15 6 0 -1.366123 7.118932 3.456150 16 6 0 -1.476021 7.894192 5.808473 17 6 0 -2.183963 7.277351 8.050513 18 6 0 -0.864689 7.031796 7.769186 19 6 0 2.980423 4.692458 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115381 6.360311 10.059257 22 6 0 0.815467 5.786671 10.908696 23 6 0 2.015178 5.282156 10.387290 24 6 0 2.268695 5.360182 9.011600 25 6 0 1.328063 5.933186 8.170882 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185379 9.289438 1.978299 28 6 0 1.299922 9.719923 0.665795 29 6 0 0.336116 10.505733 0.054417 30 6 0 -0.782373 10.869073 0.796879 31 6 0 -0.895017 10.438603 2.108456 32 1 0 4.000058 11.862255 6.079867 33 1 0 0.813313 12.606020 3.508339 34 1 0 0.898010 7.979854 5.329453 35 1 0 -2.211512 8.977295 4.142465 36 1 0 -2.733959 7.069995 8.957306 37 1 0 -1.029269 6.766994 10.479610 38 1 0 0.623748 5.734160 11.974942 39 1 0 3.197084 4.969551 8.608861 40 1 0 1.518919 5.987296 7.104951 41 1 0 1.958306 8.675428 2.423415 42 1 0 0.459685 10.823449 -0.974739 43 1 0 -1.569164 11.481954 0.371107 44 1 0 -0.941533 11.084418 4.839194 45 1 0 -0.251350 10.109626 6.148704 46 1 0 -0.485226 6.498882 3.638141 47 1 0 -2.260577 6.517136 3.635742 48 1 0 -1.365654 7.427276 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916299 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879131 5.595347 2.844237 0.000000 6 N 5.931137 5.179595 6.185620 3.081489 1.348542 7 N 7.626773 5.319680 5.638886 4.495589 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375118 9 N 9.342812 12.683436 13.136015 9.004238 10.161627 10 C 7.211562 5.837950 6.160106 4.060436 2.081023 11 C 6.590674 4.012584 5.246213 3.808527 1.344526 12 C 4.083916 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712549 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930473 4.262361 17 C 1.713050 6.333827 9.519681 4.973116 5.919706 18 C 2.540641 6.346764 8.770206 4.068424 5.337581 19 C 8.183174 11.567611 12.236954 7.970272 9.162795 20 C 3.979680 7.629902 9.467249 4.744795 6.048231 21 C 4.695256 8.721884 10.824799 6.068985 7.046732 22 C 6.069253 9.946373 11.620114 6.954985 7.955331 23 C 6.759236 10.210643 11.198859 6.757184 7.996311 24 C 6.292592 9.301339 9.893120 5.599207 7.131924 25 C 4.977814 7.982398 8.956521 4.461233 6.108821 26 C 5.260865 2.372478 3.623988 2.357418 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922455 2.342249 3.607704 4.795986 4.704842 31 C 5.602149 1.352677 4.066154 3.684582 3.675058 32 H 7.998877 6.913067 6.801983 4.783999 3.123128 33 H 6.772040 3.405000 5.057159 4.299339 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240126 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036868 6.843441 37 H 4.419115 8.734574 11.356697 6.573204 7.301662 38 H 6.765922 10.809652 12.669686 7.977296 8.806446 39 H 7.118196 9.739944 9.729759 5.786029 7.456298 40 H 4.921994 7.361029 7.945043 3.610175 5.607003 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364164 2.554668 4.507664 5.765397 5.434864 44 H 4.146843 2.310685 6.149818 3.359343 2.072134 45 H 3.494246 3.840526 6.765636 2.719265 2.043480 46 H 4.204421 4.648745 5.471404 2.622319 5.176758 47 H 3.462220 4.386516 6.569992 3.940022 5.954566 48 H 4.608834 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442211 6.430688 0.000000 9 N 9.176264 11.265631 7.627330 0.000000 10 C 1.320823 1.357194 5.736018 9.952675 0.000000 11 C 2.201441 1.321495 5.663035 11.335726 2.085602 12 C 2.431676 3.599826 3.369523 10.035447 3.470145 13 C 3.293655 4.409071 2.965408 10.001795 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925358 3.169179 10.357331 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981949 17 C 6.029074 8.036067 2.305424 7.756023 7.344845 18 C 5.241617 7.365608 1.377539 6.858436 6.547520 19 C 8.243685 10.390684 6.482214 1.162477 9.104965 20 C 5.630088 7.867035 2.461139 5.389751 6.853892 21 C 6.547246 8.798882 3.730686 4.829850 7.727615 22 C 7.270398 9.521147 4.875021 3.508333 8.343529 23 C 7.190213 9.401454 5.085707 2.591207 8.170268 24 C 6.363331 8.532820 4.248315 3.508909 7.344889 25 C 5.530689 7.726796 2.867741 4.831016 6.645539 26 C 4.018173 4.363531 4.421577 11.335378 4.647602 27 C 4.390444 4.473139 5.177655 11.501120 4.770114 28 C 5.474496 5.047085 6.526915 12.814301 5.615477 29 C 6.166164 5.501402 7.202038 13.905315 6.288098 30 C 5.907757 5.408294 6.683562 13.778333 6.195127 31 C 4.902534 4.858820 5.358723 12.559633 5.424314 32 H 2.100207 2.150286 6.356844 9.657841 1.081900 33 H 3.230216 2.148920 6.155737 12.279052 3.145710 34 H 3.253574 5.037700 1.905909 8.155897 4.394451 35 H 5.082959 6.123495 3.320574 10.941019 6.138318 36 H 6.898997 8.925757 3.349423 7.712840 8.199070 37 H 6.919414 9.124849 4.072018 5.633691 8.124146 38 H 8.103742 10.335363 5.833616 3.490922 9.145644 39 H 6.619627 8.676630 4.888209 3.492334 7.480573 40 H 5.115237 7.205651 2.520766 5.645366 6.206686 41 H 4.181991 4.544837 4.920314 10.692510 4.576243 42 H 7.113426 6.226752 8.275374 14.906758 7.112724 43 H 6.704636 6.077826 7.445167 14.691805 6.963956 44 H 3.259580 3.955575 4.080084 10.965186 4.116275 45 H 2.520679 4.186070 2.760386 9.208955 3.749307 46 H 5.634808 6.959342 2.985566 9.629306 6.662748 47 H 6.634123 7.914806 3.468625 10.540035 7.738634 48 H 6.076923 6.932237 4.175811 11.318467 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206946 4.782685 4.811626 3.912248 4.669275 18 C 6.669369 4.379715 4.263888 3.667465 4.342960 19 C 10.374385 8.959085 8.918763 8.913598 9.256465 20 C 7.386078 5.359534 5.276005 4.929745 5.473944 21 C 8.379305 6.405332 6.522835 6.142212 6.763200 22 C 9.258764 7.483799 7.588420 7.339772 7.878749 23 C 9.256611 7.670927 7.620007 7.537295 7.927650 24 C 8.367714 6.824733 6.587855 6.593392 6.867906 25 C 7.390087 5.626443 5.332700 5.231832 5.558177 26 C 3.299725 2.514494 1.523586 2.534747 2.994848 27 C 3.723941 3.582616 2.532694 3.619726 3.661325 28 C 4.385309 4.722784 3.806957 4.766755 4.653926 29 C 4.687411 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627509 33 H 1.081162 2.855929 3.585430 4.860585 5.904303 34 H 4.396950 2.661719 1.921873 2.470147 3.062148 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125456 5.740515 5.870912 4.948538 5.668869 37 H 8.625071 6.561789 6.816828 6.309123 7.040335 38 H 10.098445 8.346808 8.551276 8.271042 8.857031 39 H 8.614848 7.279924 6.928075 7.069144 7.210626 40 H 6.836989 5.136364 4.614051 4.607225 4.787256 41 H 4.018393 3.823965 2.724617 3.859937 3.813272 42 H 5.519593 6.129934 5.434742 6.172663 6.057210 43 H 4.997025 5.073687 4.697672 5.095518 5.347399 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068614 4.220158 2.782993 2.168397 1.092503 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281072 6.755797 27 C 4.868264 7.229989 6.544776 10.512210 7.359941 28 C 6.122605 8.522773 7.897451 11.846483 8.739527 29 C 6.573671 8.983919 8.545633 12.897839 9.538791 30 C 5.869168 8.214628 7.958927 12.719613 9.088173 31 C 4.527882 6.852950 6.606899 11.479988 7.760442 32 H 6.768059 7.946503 7.060659 8.903968 7.156903 33 H 5.721275 7.616411 7.214047 11.287643 8.079034 34 H 2.423391 4.170880 3.155665 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825938 2.737571 2.728297 4.581541 2.162642 38 H 6.862952 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632053 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050814 9.622205 13.915275 10.609182 43 H 6.515033 8.776670 8.662087 13.614938 9.866106 44 H 3.376793 5.133222 5.001450 9.872546 6.121822 45 H 2.554158 3.920925 3.532022 8.118905 4.475615 46 H 2.763857 4.791738 4.182526 8.565537 5.078163 47 H 2.689344 4.480402 4.393033 9.430198 5.579031 48 H 3.434342 5.703701 5.399234 10.233815 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021978 7.912645 6.702640 27 C 8.693310 9.599906 9.351899 8.128958 7.045060 28 C 10.076070 10.982813 10.710407 9.465639 8.406337 29 C 10.839059 11.845451 11.699286 10.509172 9.368520 30 C 10.323054 11.429468 11.446218 10.350774 9.121011 31 C 8.969700 10.100022 10.178274 9.135252 7.873619 32 H 7.940010 8.388797 8.111186 7.339593 6.831235 33 H 9.098674 10.063240 10.119458 9.214455 8.156653 34 H 5.101071 5.995400 5.840151 4.722253 3.528104 35 H 6.800793 8.069979 8.397428 7.540838 6.166307 36 H 2.928293 4.248914 5.272146 5.287056 4.290783 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656838 7.381828 6.399256 42 H 11.916348 12.911690 12.736608 11.525917 10.407264 43 H 11.054635 12.213250 12.312957 11.263364 10.000962 44 H 7.088637 8.245728 8.555101 7.776980 6.541132 45 H 5.419250 6.517941 6.812285 6.091307 4.901674 46 H 6.433251 7.420244 7.299552 6.144493 4.914649 47 H 6.774069 7.930415 8.086449 7.124093 5.812644 48 H 7.825997 8.928266 8.927691 7.816100 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418138 7.181273 7.194999 33 H 3.148044 3.671399 4.079999 4.070442 3.593774 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335445 9.140004 10.509799 11.159171 10.518711 38 H 10.049596 10.624891 12.010010 12.843270 12.381179 39 H 8.134132 8.165337 9.447621 10.583618 10.567284 40 H 5.881398 6.107205 7.446019 8.457266 8.301775 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986116 4.051174 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732515 5.438064 5.221076 47 H 4.004029 4.723069 5.635209 5.956308 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431164 5.025819 4.972427 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850857 8.751708 8.539434 5.213479 5.205135 37 H 9.141934 8.403187 9.278359 5.631124 6.814876 38 H 11.035669 9.149040 10.906043 7.020036 8.938922 39 H 9.429267 7.385794 9.487536 5.010208 8.078590 40 H 7.113803 6.459257 7.565779 2.740112 5.624282 41 H 3.368893 5.262534 4.235282 3.170663 4.520358 42 H 3.389605 7.961208 4.837417 6.929718 6.060475 43 H 2.135752 7.984410 4.096577 6.552621 4.572643 44 H 2.806451 5.153991 2.676925 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024797 46 H 4.246088 7.405780 6.245012 2.639538 3.062179 47 H 4.424393 8.587176 6.821989 3.871030 2.512282 48 H 3.062548 7.870446 5.725247 3.737047 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305469 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202834 8.801705 10.082846 7.316272 5.416263 42 H 11.087529 12.242301 13.914814 11.558844 9.475851 43 H 9.723422 11.167102 13.133735 11.532090 9.223458 44 H 6.023888 7.103671 9.055069 8.290364 6.096568 45 H 4.826069 5.525857 7.338635 6.660664 4.587142 46 H 5.803145 6.868302 8.444933 6.372309 4.036966 47 H 5.371107 6.958238 8.858592 7.544070 5.157590 48 H 6.700433 8.105744 9.917378 8.081585 5.697144 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490524 6.393230 6.056355 4.762131 4.403986 47 H 4.891516 6.870276 5.982082 4.903901 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600382459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2603 447. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000001 0.000000601 0.000000218 2 9 0.000000338 0.000001054 0.000000637 3 9 -0.000000286 0.000000479 -0.000000069 4 8 -0.000000130 -0.000000043 -0.000000046 5 7 0.000000796 -0.000000216 0.000000528 6 7 0.000000436 -0.000000362 0.000000102 7 7 0.000001169 -0.000000315 0.000000478 8 7 -0.000000240 0.000000089 -0.000000190 9 7 -0.000000450 -0.000002043 -0.000001117 10 6 0.000000836 -0.000000820 0.000000442 11 6 0.000000517 -0.000000234 0.000000616 12 6 0.000000517 0.000000262 0.000000398 13 6 -0.000000013 0.000000364 0.000000121 14 6 -0.000000146 0.000000628 0.000000126 15 6 -0.000000551 0.000000799 -0.000000093 16 6 -0.000000040 0.000000313 0.000000104 17 6 -0.000000109 0.000000156 0.000000082 18 6 -0.000000109 -0.000000118 -0.000000247 19 6 -0.000000433 -0.000001677 -0.000000985 20 6 -0.000000195 -0.000000553 -0.000000368 21 6 -0.000000099 -0.000000734 -0.000000297 22 6 -0.000000183 -0.000001119 -0.000000553 23 6 -0.000000272 -0.000001355 -0.000000721 24 6 -0.000000436 -0.000001113 -0.000000731 25 6 -0.000000390 -0.000000715 -0.000000595 26 6 0.000000023 0.000000554 0.000000207 27 6 -0.000000217 0.000000437 0.000000128 28 6 -0.000000173 0.000000626 0.000000138 29 6 -0.000000019 0.000000986 0.000000329 30 6 0.000000102 0.000001129 0.000000571 31 6 0.000000207 0.000000860 0.000000521 32 1 0.000000912 -0.000001001 0.000000258 33 1 0.000000826 0.000000279 0.000000642 34 1 -0.000000127 -0.000000095 -0.000000190 35 1 -0.000000010 0.000000870 0.000000324 36 1 -0.000000050 0.000000128 0.000000040 37 1 0.000000035 -0.000000596 -0.000000188 38 1 -0.000000084 -0.000001270 -0.000000542 39 1 -0.000000574 -0.000001270 -0.000000934 40 1 -0.000000460 -0.000000583 -0.000000566 41 1 -0.000000251 0.000000153 -0.000000138 42 1 -0.000000047 0.000001144 0.000000396 43 1 0.000000243 0.000001405 0.000000710 44 1 0.000000606 0.000000426 0.000000604 45 1 0.000000456 0.000000009 0.000000293 46 1 -0.000000685 0.000000537 -0.000000290 47 1 -0.000000672 0.000000976 -0.000000117 48 1 -0.000000566 0.000000969 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 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 0.000000245 RMS 0.000000039 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= 3.46D-11 DEPred=-7.40D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.64208536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.146337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976606 6.695390 2 9 0 -1.994765 10.815134 2.800208 3 9 0 2.386989 9.360140 -0.036060 4 8 0 1.081035 8.426398 4.479610 5 7 0 1.111826 11.204076 5.090520 6 7 0 2.122450 10.931596 5.940790 7 7 0 2.691271 12.623059 4.552815 8 7 0 -0.489715 7.380876 6.490456 9 7 0 3.765527 4.212398 11.970404 10 6 0 3.042680 11.807291 5.578979 11 6 0 1.467975 12.209506 4.271973 12 6 0 -0.110353 10.433934 5.116186 13 6 0 -0.055259 9.193686 4.184244 14 6 0 -1.352899 8.342846 4.379038 15 6 0 -1.366132 7.118940 3.456155 16 6 0 -1.476023 7.894199 5.808477 17 6 0 -2.183965 7.277350 8.050514 18 6 0 -0.864690 7.031799 7.769188 19 6 0 2.980428 4.692465 11.260116 20 6 0 0.122880 6.437200 8.679385 21 6 0 -0.115398 6.360273 10.059252 22 6 0 0.815451 5.786634 10.908690 23 6 0 2.015182 5.282161 10.387289 24 6 0 2.268716 5.360227 9.011605 25 6 0 1.328082 5.933229 8.170888 26 6 0 0.068975 9.646647 2.734863 27 6 0 1.185372 9.289433 1.978296 28 6 0 1.299915 9.719914 0.665791 29 6 0 0.336109 10.505724 0.054412 30 6 0 -0.782378 10.869069 0.796875 31 6 0 -0.895021 10.438603 2.108454 32 1 0 4.000059 11.862241 6.079891 33 1 0 0.813351 12.605997 3.508314 34 1 0 0.898007 7.979861 5.329454 35 1 0 -2.211515 8.977305 4.142471 36 1 0 -2.733962 7.069993 8.957306 37 1 0 -1.029303 6.766920 10.479603 38 1 0 0.623718 5.734091 11.974933 39 1 0 3.197120 4.969629 8.608868 40 1 0 1.518953 5.987369 7.104961 41 1 0 1.958299 8.675423 2.423413 42 1 0 0.459677 10.823436 -0.974745 43 1 0 -1.569169 11.481950 0.371103 44 1 0 -0.941526 11.084431 4.839185 45 1 0 -0.251355 10.109637 6.148700 46 1 0 -0.485236 6.498888 3.638142 47 1 0 -2.260586 6.517145 3.635750 48 1 0 -1.365666 7.427282 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241107 4.792564 0.000000 5 N 5.441371 3.879138 5.595351 2.844231 0.000000 6 N 5.931133 5.179602 6.185644 3.081494 1.348542 7 N 7.626780 5.319695 5.638883 4.495573 2.190270 8 N 2.553703 5.260916 7.401914 2.757512 4.375113 9 N 9.342813 12.683437 13.136011 9.004237 10.161619 10 C 7.211561 5.837961 6.160125 4.060431 2.081023 11 C 6.590686 4.012597 5.246200 3.808509 1.344526 12 C 4.083925 3.009996 5.825409 2.419676 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842878 15 C 3.712544 3.806219 5.595039 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262360 17 C 1.713050 6.333832 9.519681 4.973117 5.919712 18 C 2.540641 6.346767 8.770204 4.068424 5.337581 19 C 8.183175 11.567613 12.236950 7.970271 9.162787 20 C 3.979681 7.629905 9.467247 4.744795 6.048230 21 C 4.695255 8.721899 10.824808 6.068998 7.046759 22 C 6.069253 9.946387 11.620122 6.954995 7.955352 23 C 6.759237 10.210645 11.198855 6.757184 7.996305 24 C 6.292593 9.301329 9.893105 5.599193 7.131891 25 C 4.977816 7.982388 8.956506 4.461217 6.108786 26 C 5.260867 2.372478 3.623988 2.357417 3.010356 27 C 6.418399 3.621681 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835367 3.614983 2.350884 4.945795 5.143133 30 C 6.922458 2.342249 3.607705 4.795986 4.704851 31 C 5.602152 1.352677 4.066154 3.684582 3.675065 32 H 7.998871 6.913080 6.802012 4.783996 3.123128 33 H 6.772060 3.405014 5.057125 4.299316 2.134911 34 H 4.096910 4.775352 5.736809 0.977307 3.240119 35 H 2.843548 2.286103 6.225185 3.355301 4.111193 36 H 2.447725 7.244471 10.599507 6.036870 6.843447 37 H 4.419113 8.734602 11.356717 6.573227 7.301713 38 H 6.765920 10.809673 12.669700 7.977313 8.806483 39 H 7.118198 9.739925 9.729732 5.786004 7.456243 40 H 4.921998 7.361007 7.945014 3.610139 5.606938 41 H 6.555302 4.510770 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112088 43 H 7.364168 2.554668 4.507664 5.765397 5.434873 44 H 4.146861 2.310684 6.149814 3.359343 2.072135 45 H 3.494251 3.840521 6.765638 2.719267 2.043479 46 H 4.204416 4.648741 5.471398 2.622321 5.176756 47 H 3.462211 4.386514 6.569989 3.940023 5.954565 48 H 4.608829 3.468037 4.877589 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430677 0.000000 9 N 9.176250 11.265605 7.627330 0.000000 10 C 1.320823 1.357194 5.736005 9.952649 0.000000 11 C 2.201441 1.321496 5.663028 11.335710 2.085602 12 C 2.431676 3.599826 3.369525 10.035450 3.470145 13 C 3.293660 4.409066 2.965409 10.001796 4.286425 14 C 4.606380 5.891157 2.475592 10.044287 5.723928 15 C 5.734105 6.925353 3.169180 10.357333 6.776772 16 C 4.710870 6.426908 1.304377 8.888129 5.981943 17 C 6.029068 8.036070 2.305424 7.756025 7.344840 18 C 5.241608 7.365602 1.377539 6.858436 6.547510 19 C 8.243671 10.390660 6.482215 1.162477 9.104941 20 C 5.630078 7.867024 2.461140 5.389752 6.853878 21 C 6.547266 8.798905 3.730690 4.829850 7.727633 22 C 7.270413 9.521163 4.875024 3.508333 8.343541 23 C 7.190200 9.401434 5.085708 2.591207 8.170246 24 C 6.363289 8.532765 4.248312 3.508909 7.344833 25 C 5.530644 7.726743 2.867738 4.831016 6.645483 26 C 4.018186 4.363532 4.421576 11.335377 4.647612 27 C 4.390463 4.473135 5.177654 11.501117 4.770127 28 C 5.474518 5.047086 6.526913 12.814298 5.615495 29 C 6.166184 5.501411 7.202037 13.905313 6.288119 30 C 5.907774 5.408309 6.683562 13.778332 6.195147 31 C 4.902547 4.858831 5.358723 12.559633 5.424328 32 H 2.100207 2.150286 6.356829 9.657808 1.081900 33 H 3.230216 2.148920 6.155732 12.279039 3.145710 34 H 3.253571 5.037683 1.905907 8.155897 4.394440 35 H 5.082957 6.123497 3.320574 10.941019 6.138318 36 H 6.898991 8.925763 3.349424 7.712844 8.199066 37 H 6.919457 9.124903 4.072025 5.633690 8.124192 38 H 8.103773 10.335400 5.833620 3.490922 9.145675 39 H 6.619563 8.676546 4.888204 3.492335 7.480489 40 H 5.115162 7.205564 2.520759 5.645365 6.206598 41 H 4.182009 4.544824 4.920312 10.692507 4.576251 42 H 7.113448 6.226763 8.275373 14.906755 7.112747 43 H 6.704652 6.077845 7.445167 14.691805 6.963976 44 H 3.259577 3.955579 4.080091 10.965193 4.116275 45 H 2.520673 4.186071 2.760389 9.208963 3.749304 46 H 5.634812 6.959331 2.985569 9.629309 6.662745 47 H 6.634123 7.914802 3.468626 10.540036 7.738632 48 H 6.076931 6.932234 4.175813 11.318469 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883162 3.914317 2.559898 1.532918 0.000000 16 C 5.445167 2.965565 2.519002 1.503242 2.479218 17 C 7.206956 4.782695 4.811630 3.912248 4.669271 18 C 6.669370 4.379722 4.263890 3.667466 4.342959 19 C 10.374371 8.959089 8.918764 8.913598 9.256467 20 C 7.386074 5.359541 5.276007 4.929746 5.473944 21 C 8.379332 6.405361 6.522850 6.142217 6.763195 22 C 9.258785 7.483824 7.588433 7.339776 7.878746 23 C 9.256600 7.670932 7.620008 7.537296 7.927652 24 C 8.367671 6.824717 6.587843 6.593389 6.867912 25 C 7.390045 5.626424 5.332686 5.231829 5.558184 26 C 3.299720 2.514494 1.523586 2.534746 2.994846 27 C 3.723928 3.582616 2.532694 3.619725 3.661322 28 C 4.385300 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093112 30 C 4.351685 4.392881 3.848360 4.420315 4.634221 31 C 3.660692 3.108404 2.562015 3.123684 3.613642 32 H 3.130593 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855930 3.585419 4.860582 5.904292 34 H 4.396934 2.661719 1.921873 2.470147 3.062150 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125468 5.740525 5.870915 4.948538 5.668864 37 H 8.625127 6.561837 6.816854 6.309132 7.040327 38 H 10.098484 8.346844 8.551295 8.271047 8.857025 39 H 8.614780 7.279893 6.928054 7.069139 7.210636 40 H 6.836915 5.136322 4.614022 4.607218 4.787270 41 H 4.018374 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172662 6.057206 43 H 4.997036 5.073686 4.697672 5.095517 5.347394 44 H 2.719048 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068602 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281072 6.755798 27 C 4.868263 7.229989 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214631 7.958929 12.719613 9.088175 31 C 4.527883 6.852954 6.606901 11.479988 7.760444 32 H 6.768050 7.946492 7.060643 8.903936 7.156883 33 H 5.721278 7.616427 7.214052 11.287633 8.079034 34 H 2.423390 4.170880 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215234 6.603774 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779782 4.033575 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776673 8.662090 13.614938 9.866108 44 H 3.376802 5.133240 5.001464 9.872553 6.121834 45 H 2.554159 3.920934 3.532031 8.118913 4.475624 46 H 2.763857 4.791734 4.182525 8.565540 5.078163 47 H 2.689342 4.480394 4.393029 9.430199 5.579029 48 H 3.434341 5.703697 5.399233 10.233817 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070192 9.021979 7.912632 6.702626 27 C 8.693321 9.599916 9.351897 8.128943 7.045045 28 C 10.076081 10.982822 10.710405 9.465625 8.406322 29 C 10.839071 11.845461 11.699284 10.509159 9.368506 30 C 10.323068 11.429479 11.446218 10.350763 9.120998 31 C 8.969715 10.100034 10.178275 9.135241 7.873607 32 H 7.940023 8.388804 8.111158 7.339529 6.831173 33 H 9.098705 10.063264 10.119450 9.214417 8.156616 34 H 5.101083 5.995409 5.840151 4.722240 3.528089 35 H 6.800799 8.069983 8.397429 7.540835 6.166303 36 H 2.928287 4.248911 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244161 9.036102 8.656835 7.381812 6.399240 42 H 11.916360 12.911700 12.736607 11.525904 10.407250 43 H 11.054649 12.213263 12.312958 11.263353 10.000950 44 H 7.088671 8.245757 8.555111 7.776969 6.541120 45 H 5.419283 6.517970 6.812294 6.091295 4.901658 46 H 6.433246 7.420240 7.299555 6.144502 4.914659 47 H 6.774056 7.930405 8.086450 7.124104 5.812657 48 H 7.825995 8.928264 8.927693 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617072 5.600436 6.418164 7.181300 7.195023 33 H 3.148027 3.671369 4.079970 4.070424 3.593769 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306243 9.593928 10.024526 9.210553 37 H 8.335470 9.140026 10.509821 11.159195 10.518736 38 H 10.049614 10.624907 12.010026 12.843287 12.381198 39 H 8.134110 8.165312 9.447596 10.583594 10.567262 40 H 5.881370 6.107176 7.445991 8.457239 8.301750 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986112 4.051170 45 H 3.459950 4.486556 5.711446 6.135336 5.431459 46 H 3.321363 3.651460 4.732509 5.438057 5.221070 47 H 4.004028 4.723067 5.635206 5.956305 5.402180 48 H 2.662844 3.187458 3.923790 4.232180 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462265 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025809 4.972409 0.000000 35 H 2.829448 7.117592 4.766485 3.474616 0.000000 36 H 7.850861 8.751697 8.539455 5.213480 5.205135 37 H 9.141960 8.403228 9.278419 5.631144 6.814886 38 H 11.035688 9.149067 10.906085 7.020050 8.938928 39 H 9.429246 7.385699 9.487472 5.010187 8.078583 40 H 7.113778 6.459163 7.565711 2.740077 5.624274 41 H 3.368892 5.262550 4.235248 3.170663 4.520359 42 H 3.389605 7.961239 4.837399 6.929718 6.060476 43 H 2.135752 7.984434 4.096581 6.552620 4.572644 44 H 2.806448 5.153990 2.676934 3.641786 2.557003 45 H 4.104402 4.599009 3.786430 2.555023 3.024790 46 H 4.246083 7.405779 6.244995 2.639541 3.062179 47 H 4.424391 8.587175 6.821983 3.871032 2.512282 48 H 3.062544 7.870453 5.725234 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801724 10.082861 7.316246 5.416231 42 H 11.087530 12.242324 13.914831 11.558820 9.475825 43 H 9.723425 11.167128 13.133755 11.532069 9.223435 44 H 6.023907 7.103726 9.055110 8.290339 6.096535 45 H 4.826079 5.525910 7.338675 6.660638 4.587103 46 H 5.803140 6.868293 8.444926 6.372323 4.036986 47 H 5.371098 6.958217 8.858575 7.544089 5.157616 48 H 6.700429 8.105739 9.917374 8.081594 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986091 4.529428 0.000000 45 H 4.562598 7.194341 6.082804 1.772396 0.000000 46 H 3.490520 6.393224 6.056349 4.762133 4.403987 47 H 4.891515 6.870272 5.982079 4.903905 4.822647 48 H 3.550612 5.129078 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601534615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000088 0.000000609 0.000000187 2 9 0.000000282 0.000001079 0.000000647 3 9 -0.000000352 0.000000502 -0.000000026 4 8 -0.000000125 0.000000021 -0.000000132 5 7 0.000000608 0.000000022 0.000000317 6 7 0.000000800 -0.000000699 0.000000349 7 7 0.000000685 -0.000000452 0.000000499 8 7 -0.000000227 -0.000000018 -0.000000069 9 7 -0.000000435 -0.000002038 -0.000001105 10 6 0.000000825 -0.000000668 0.000000345 11 6 0.000000970 0.000000035 0.000000504 12 6 0.000000372 0.000000099 0.000000407 13 6 0.000000096 0.000000292 0.000000179 14 6 -0.000000151 0.000000641 0.000000139 15 6 -0.000000523 0.000000757 -0.000000093 16 6 -0.000000065 0.000000419 0.000000013 17 6 -0.000000001 0.000000151 -0.000000025 18 6 -0.000000159 -0.000000142 -0.000000080 19 6 -0.000000414 -0.000001724 -0.000000964 20 6 -0.000000235 -0.000000513 -0.000000336 21 6 -0.000000094 -0.000000717 -0.000000391 22 6 -0.000000084 -0.000001123 -0.000000563 23 6 -0.000000373 -0.000001285 -0.000000759 24 6 -0.000000474 -0.000001140 -0.000000753 25 6 -0.000000352 -0.000000781 -0.000000532 26 6 0.000000016 0.000000575 0.000000257 27 6 -0.000000089 0.000000417 -0.000000005 28 6 -0.000000143 0.000000618 0.000000143 29 6 -0.000000043 0.000000993 0.000000377 30 6 0.000000159 0.000001128 0.000000489 31 6 0.000000135 0.000000948 0.000000433 32 1 0.000000887 -0.000001032 0.000000249 33 1 0.000000856 0.000000192 0.000000758 34 1 -0.000000172 -0.000000118 -0.000000124 35 1 -0.000000027 0.000000875 0.000000328 36 1 0.000000006 0.000000123 0.000000032 37 1 0.000000048 -0.000000544 -0.000000191 38 1 -0.000000057 -0.000001242 -0.000000535 39 1 -0.000000598 -0.000001296 -0.000000913 40 1 -0.000000494 -0.000000602 -0.000000592 41 1 -0.000000251 0.000000148 -0.000000132 42 1 -0.000000044 0.000001135 0.000000416 43 1 0.000000250 0.000001395 0.000000733 44 1 0.000000556 0.000000428 0.000000555 45 1 0.000000454 0.000000027 0.000000399 46 1 -0.000000683 0.000000536 -0.000000292 47 1 -0.000000685 0.000000980 -0.000000112 48 1 -0.000000567 0.000000989 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000222 RMS 0.000000038 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= -6.59D-11 DEPred=-1.15D-11 R= 5.75D+00 Trust test= 5.75D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.89557435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.320596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976606 6.695387 2 9 0 -1.994763 10.815129 2.800209 3 9 0 2.386999 9.360155 -0.036055 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111819 11.204079 5.090519 6 7 0 2.122456 10.931595 5.940772 7 7 0 2.691241 12.623087 4.552818 8 7 0 -0.489714 7.380868 6.490453 9 7 0 3.765518 4.212386 11.970406 10 6 0 3.042672 11.807307 5.578963 11 6 0 1.467947 12.209526 4.271984 12 6 0 -0.110354 10.433927 5.116190 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352894 8.342838 4.379035 15 6 0 -1.366121 7.118932 3.456151 16 6 0 -1.476020 7.894192 5.808473 17 6 0 -2.183962 7.277353 8.050513 18 6 0 -0.864689 7.031797 7.769186 19 6 0 2.980421 4.692455 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115380 6.360314 10.059257 22 6 0 0.815468 5.786673 10.908696 23 6 0 2.015177 5.282154 10.387290 24 6 0 2.268693 5.360178 9.011600 25 6 0 1.328062 5.933182 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185379 9.289438 1.978299 28 6 0 1.299923 9.719924 0.665795 29 6 0 0.336116 10.505733 0.054416 30 6 0 -0.782373 10.869072 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000057 11.862259 6.079864 33 1 0 0.813308 12.606023 3.508340 34 1 0 0.898011 7.979855 5.329453 35 1 0 -2.211512 8.977295 4.142465 36 1 0 -2.733958 7.069997 8.957306 37 1 0 -1.029266 6.766998 10.479611 38 1 0 0.623750 5.734163 11.974943 39 1 0 3.197081 4.969544 8.608861 40 1 0 1.518917 5.987290 7.104951 41 1 0 1.958307 8.675429 2.423415 42 1 0 0.459685 10.823448 -0.974739 43 1 0 -1.569165 11.481952 0.371107 44 1 0 -0.941533 11.084418 4.839194 45 1 0 -0.251350 10.109626 6.148703 46 1 0 -0.485225 6.498881 3.638141 47 1 0 -2.260576 6.517136 3.635742 48 1 0 -1.365652 7.427275 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879130 5.595346 2.844238 0.000000 6 N 5.931137 5.179594 6.185618 3.081489 1.348542 7 N 7.626772 5.319679 5.638887 4.495591 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375119 9 N 9.342812 12.683437 13.136017 9.004239 10.161630 10 C 7.211562 5.837949 6.160105 4.060437 2.081023 11 C 6.590672 4.012583 5.246215 3.808529 1.344526 12 C 4.083915 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882072 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.225000 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567612 12.236956 7.970273 9.162798 20 C 3.979680 7.629902 9.467249 4.744796 6.048233 21 C 4.695256 8.721883 10.824799 6.068985 7.046732 22 C 6.069253 9.946373 11.620115 6.954985 7.955332 23 C 6.759236 10.210643 11.198860 6.757185 7.996314 24 C 6.292591 9.301340 9.893122 5.599209 7.131929 25 C 4.977814 7.982399 8.956523 4.461235 6.108826 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143125 30 C 6.922454 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998877 6.913067 6.801981 4.783999 3.123128 33 H 6.772038 3.404998 5.057163 4.299341 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244465 10.599508 6.036868 6.843440 37 H 4.419115 8.734572 11.356696 6.573203 7.301660 38 H 6.765922 10.809652 12.669686 7.977296 8.806446 39 H 7.118196 9.739946 9.729761 5.786032 7.456304 40 H 4.921994 7.361031 7.945045 3.610178 5.607009 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765397 5.434863 44 H 4.146841 2.310685 6.149818 3.359343 2.072134 45 H 3.494245 3.840526 6.765636 2.719265 2.043480 46 H 4.204421 4.648745 5.471405 2.622319 5.176759 47 H 3.462220 4.386516 6.569993 3.940022 5.954566 48 H 4.608834 3.468042 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430690 0.000000 9 N 9.176269 11.265637 7.627330 0.000000 10 C 1.320823 1.357194 5.736020 9.952681 0.000000 11 C 2.201441 1.321495 5.663037 11.335730 2.085602 12 C 2.431676 3.599826 3.369523 10.035449 3.470145 13 C 3.293654 4.409072 2.965409 10.001796 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925359 3.169178 10.357329 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029074 8.036067 2.305424 7.756023 7.344845 18 C 5.241618 7.365609 1.377539 6.858436 6.547522 19 C 8.243689 10.390690 6.482214 1.162477 9.104971 20 C 5.630091 7.867038 2.461139 5.389751 6.853895 21 C 6.547247 8.798883 3.730686 4.829850 7.727617 22 C 7.270400 9.521149 4.875021 3.508333 8.343532 23 C 7.190217 9.401459 5.085707 2.591207 8.170274 24 C 6.363337 8.532827 4.248315 3.508909 7.344897 25 C 5.530695 7.726803 2.867742 4.831016 6.645545 26 C 4.018171 4.363531 4.421577 11.335379 4.647601 27 C 4.390442 4.473140 5.177656 11.501121 4.770114 28 C 5.474494 5.047085 6.526915 12.814303 5.615475 29 C 6.166162 5.501401 7.202038 13.905316 6.288097 30 C 5.907756 5.408294 6.683562 13.778334 6.195126 31 C 4.902533 4.858820 5.358723 12.559634 5.424313 32 H 2.100207 2.150286 6.356847 9.657849 1.081900 33 H 3.230216 2.148920 6.155738 12.279056 3.145710 34 H 3.253574 5.037702 1.905909 8.155898 4.394452 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898998 8.925756 3.349423 7.712840 8.199071 37 H 6.919413 9.124847 4.072018 5.633691 8.124145 38 H 8.103743 10.335364 5.833615 3.490922 9.145645 39 H 6.619635 8.676640 4.888209 3.492334 7.480583 40 H 5.115244 7.205660 2.520767 5.645366 6.206694 41 H 4.181989 4.544838 4.920315 10.692512 4.576242 42 H 7.113424 6.226751 8.275375 14.906759 7.112722 43 H 6.704635 6.077825 7.445167 14.691806 6.963955 44 H 3.259580 3.955574 4.080084 10.965188 4.116275 45 H 2.520679 4.186070 2.760386 9.208957 3.749307 46 H 5.634808 6.959344 2.985566 9.629305 6.662749 47 H 6.634123 7.914807 3.468625 10.540033 7.738634 48 H 6.076922 6.932237 4.175811 11.318465 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206945 4.782684 4.811626 3.912249 4.669275 18 C 6.669370 4.379715 4.263888 3.667465 4.342960 19 C 10.374389 8.959087 8.918764 8.913598 9.256464 20 C 7.386080 5.359534 5.276005 4.929745 5.473944 21 C 8.379304 6.405331 6.522834 6.142212 6.763200 22 C 9.258765 7.483799 7.588420 7.339772 7.878749 23 C 9.256615 7.670929 7.620008 7.537296 7.927650 24 C 8.367719 6.824736 6.587856 6.593392 6.867904 25 C 7.390093 5.626445 5.332701 5.231832 5.558176 26 C 3.299726 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661325 28 C 4.385310 4.722784 3.806957 4.766755 4.653927 29 C 4.687411 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904304 34 H 4.396952 2.661719 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167490 1.093492 2.153886 36 H 8.125454 5.740514 5.870912 4.948538 5.668870 37 H 8.625069 6.561787 6.816827 6.309123 7.040335 38 H 10.098444 8.346807 8.551275 8.271042 8.857031 39 H 8.614856 7.279928 6.928077 7.069145 7.210624 40 H 6.836996 5.136367 4.614054 4.607225 4.787254 41 H 4.018395 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221157 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068616 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281073 6.755798 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214628 7.958927 12.719614 9.088174 31 C 4.527882 6.852950 6.606899 11.479989 7.760442 32 H 6.768060 7.946504 7.060661 8.903975 7.156907 33 H 5.721275 7.616409 7.214047 11.287647 8.079035 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737571 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776669 8.662087 13.614939 9.866107 44 H 3.376792 5.133220 5.001450 9.872547 6.121822 45 H 2.554158 3.920924 3.532022 8.118906 4.475615 46 H 2.763857 4.791738 4.182526 8.565536 5.078162 47 H 2.689344 4.480402 4.393033 9.430197 5.579031 48 H 3.434342 5.703701 5.399234 10.233814 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021979 7.912646 6.702641 27 C 8.693310 9.599906 9.351900 8.128959 7.045062 28 C 10.076070 10.982813 10.710409 9.465641 8.406339 29 C 10.839059 11.845451 11.699286 10.509174 9.368521 30 C 10.323054 11.429468 11.446219 10.350776 9.121012 31 C 8.969700 10.100022 10.178275 9.135253 7.873620 32 H 7.940012 8.388801 8.111193 7.339602 6.831242 33 H 9.098673 10.063240 10.119461 9.214460 8.156658 34 H 5.101071 5.995400 5.840152 4.722254 3.528106 35 H 6.800793 8.069979 8.397428 7.540839 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656839 7.381830 6.399258 42 H 11.916348 12.911690 12.736609 11.525919 10.407265 43 H 11.054634 12.213250 12.312958 11.263365 10.000963 44 H 7.088636 8.245727 8.555103 7.776982 6.541134 45 H 5.419249 6.517941 6.812286 6.091309 4.901676 46 H 6.433251 7.420243 7.299551 6.144491 4.914648 47 H 6.774069 7.930415 8.086448 7.124091 5.812643 48 H 7.825997 8.928266 8.927690 7.816099 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181271 7.194998 33 H 3.148046 3.671402 4.080003 4.070445 3.593775 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335443 9.140003 10.509798 11.159170 10.518710 38 H 10.049595 10.624891 12.010009 12.843270 12.381179 39 H 8.134135 8.165340 9.447624 10.583620 10.567286 40 H 5.881400 6.107208 7.446021 8.457268 8.301777 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051174 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438064 5.221076 47 H 4.004030 4.723070 5.635209 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025820 4.972429 0.000000 35 H 2.829447 7.117593 4.766479 3.474616 0.000000 36 H 7.850857 8.751709 8.539432 5.213479 5.205135 37 H 9.141932 8.403187 9.278356 5.631123 6.814875 38 H 11.035668 9.149042 10.906042 7.020035 8.938922 39 H 9.429269 7.385805 9.487543 5.010210 8.078591 40 H 7.113805 6.459266 7.565785 2.740115 5.624282 41 H 3.368892 5.262533 4.235286 3.170663 4.520359 42 H 3.389605 7.961206 4.837419 6.929718 6.060475 43 H 2.135752 7.984408 4.096577 6.552621 4.572643 44 H 2.806451 5.153991 2.676924 3.641784 2.556999 45 H 4.104404 4.599014 3.786425 2.555020 3.024798 46 H 4.246088 7.405781 6.245015 2.639538 3.062179 47 H 4.424393 8.587177 6.821989 3.871030 2.512281 48 H 3.062549 7.870445 5.725248 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801704 10.082846 7.316275 5.416266 42 H 11.087528 12.242300 13.914813 11.558846 9.475853 43 H 9.723421 11.167100 13.133734 11.532092 9.223460 44 H 6.023887 7.103669 9.055068 8.290368 6.096571 45 H 4.826068 5.525854 7.338634 6.660667 4.587145 46 H 5.803145 6.868302 8.444932 6.372307 4.036964 47 H 5.371107 6.958239 8.858592 7.544068 5.157588 48 H 6.700434 8.105744 9.917378 8.081584 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393231 6.056355 4.762130 4.403986 47 H 4.891517 6.870276 5.982082 4.903900 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599622194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3639 725. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000064 0.000000569 0.000000272 2 9 0.000000330 0.000001053 0.000000649 3 9 -0.000000308 0.000000481 -0.000000047 4 8 -0.000000072 -0.000000053 -0.000000074 5 7 0.000000525 -0.000000311 0.000000455 6 7 0.000000601 -0.000000419 0.000000294 7 7 0.000001129 -0.000000506 0.000000636 8 7 -0.000000087 0.000000031 -0.000000195 9 7 -0.000000452 -0.000002041 -0.000001117 10 6 0.000000850 -0.000000585 0.000000192 11 6 0.000000804 -0.000000031 0.000000603 12 6 0.000000442 0.000000206 0.000000358 13 6 -0.000000025 0.000000336 0.000000167 14 6 -0.000000132 0.000000607 0.000000112 15 6 -0.000000564 0.000000817 -0.000000083 16 6 -0.000000212 0.000000370 0.000000080 17 6 -0.000000131 0.000000161 0.000000032 18 6 -0.000000193 -0.000000093 -0.000000164 19 6 -0.000000413 -0.000001685 -0.000000970 20 6 -0.000000185 -0.000000550 -0.000000393 21 6 -0.000000110 -0.000000729 -0.000000300 22 6 -0.000000205 -0.000001109 -0.000000539 23 6 -0.000000268 -0.000001358 -0.000000728 24 6 -0.000000421 -0.000001121 -0.000000738 25 6 -0.000000405 -0.000000705 -0.000000603 26 6 0.000000006 0.000000555 0.000000234 27 6 -0.000000140 0.000000409 0.000000072 28 6 -0.000000196 0.000000664 0.000000085 29 6 -0.000000007 0.000000964 0.000000371 30 6 0.000000148 0.000001116 0.000000549 31 6 0.000000131 0.000000921 0.000000463 32 1 0.000000854 -0.000001037 0.000000248 33 1 0.000000781 0.000000269 0.000000638 34 1 -0.000000133 -0.000000118 -0.000000165 35 1 -0.000000008 0.000000885 0.000000324 36 1 -0.000000042 0.000000137 0.000000010 37 1 0.000000050 -0.000000597 -0.000000187 38 1 -0.000000080 -0.000001262 -0.000000535 39 1 -0.000000573 -0.000001278 -0.000000937 40 1 -0.000000457 -0.000000591 -0.000000570 41 1 -0.000000253 0.000000142 -0.000000117 42 1 -0.000000050 0.000001141 0.000000410 43 1 0.000000247 0.000001401 0.000000719 44 1 0.000000589 0.000000448 0.000000608 45 1 0.000000469 0.000000003 0.000000324 46 1 -0.000000667 0.000000534 -0.000000283 47 1 -0.000000665 0.000000982 -0.000000116 48 1 -0.000000564 0.000000976 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 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 0.000000171 RMS 0.000000031 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.09D-11 DEPred=-1.32D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.61233613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-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 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -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=-6.543017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976603 6.695388 2 9 0 -1.994764 10.815134 2.800209 3 9 0 2.386991 9.360144 -0.036058 4 8 0 1.081035 8.426396 4.479610 5 7 0 1.111825 11.204075 5.090520 6 7 0 2.122453 10.931593 5.940785 7 7 0 2.691263 12.623065 4.552816 8 7 0 -0.489716 7.380873 6.490455 9 7 0 3.765526 4.212399 11.970405 10 6 0 3.042679 11.807293 5.578974 11 6 0 1.467968 12.209511 4.271977 12 6 0 -0.110353 10.433931 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352898 8.342843 4.379037 15 6 0 -1.366130 7.118938 3.456152 16 6 0 -1.476023 7.894196 5.808475 17 6 0 -2.183966 7.277348 8.050513 18 6 0 -0.864691 7.031797 7.769187 19 6 0 2.980427 4.692466 11.260117 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115393 6.360286 10.059254 22 6 0 0.815457 5.786648 10.908692 23 6 0 2.015181 5.282161 10.387290 24 6 0 2.268710 5.360214 9.011603 25 6 0 1.328076 5.933215 8.170886 26 6 0 0.068976 9.646647 2.734863 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336112 10.505728 0.054414 30 6 0 -0.782376 10.869071 0.796877 31 6 0 -0.895019 10.438604 2.108455 32 1 0 4.000060 11.862244 6.079882 33 1 0 0.813339 12.606004 3.508324 34 1 0 0.898008 7.979858 5.329453 35 1 0 -2.211515 8.977302 4.142469 36 1 0 -2.733962 7.069991 8.957305 37 1 0 -1.029292 6.766944 10.479605 38 1 0 0.623728 5.734115 11.974936 39 1 0 3.197109 4.969605 8.608866 40 1 0 1.518942 5.987345 7.104958 41 1 0 1.958301 8.675424 2.423413 42 1 0 0.459680 10.823442 -0.974743 43 1 0 -1.569166 11.481953 0.371105 44 1 0 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6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770205 4.068424 5.337581 19 C 8.183175 11.567611 12.236951 7.970270 9.162787 20 C 3.979680 7.629904 9.467247 4.744795 6.048229 21 C 4.695256 8.721894 10.824805 6.068993 7.046749 22 C 6.069253 9.946382 11.620119 6.954991 7.955343 23 C 6.759236 10.210643 11.198856 6.757183 7.996305 24 C 6.292593 9.301332 9.893110 5.599197 7.131900 25 C 4.977815 7.982390 8.956510 4.461221 6.108796 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704848 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998875 6.913075 6.802001 4.783997 3.123128 33 H 6.772055 3.405008 5.057137 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843446 37 H 4.419114 8.734592 11.356710 6.573219 7.301695 38 H 6.765921 10.809665 12.669695 7.977307 8.806469 39 H 7.118197 9.739930 9.729740 5.786011 7.456258 40 H 4.921997 7.361014 7.945023 3.610150 5.606958 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434870 44 H 4.146856 2.310684 6.149815 3.359343 2.072134 45 H 3.494251 3.840523 6.765637 2.719267 2.043480 46 H 4.204417 4.648742 5.471400 2.622320 5.176757 47 H 3.462212 4.386515 6.569990 3.940022 5.954566 48 H 4.608830 3.468038 4.877589 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430680 0.000000 9 N 9.176251 11.265610 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952654 0.000000 11 C 2.201441 1.321496 5.663030 11.335712 2.085602 12 C 2.431676 3.599826 3.369523 10.035447 3.470145 13 C 3.293658 4.409068 2.965408 10.001794 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925355 3.169181 10.357333 6.776773 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029071 8.036070 2.305424 7.756024 7.344843 18 C 5.241611 7.365604 1.377539 6.858436 6.547513 19 C 8.243672 10.390665 6.482214 1.162477 9.104946 20 C 5.630081 7.867027 2.461139 5.389751 6.853882 21 C 6.547258 8.798896 3.730689 4.829850 7.727627 22 C 7.270406 9.521156 4.875023 3.508333 8.343536 23 C 7.190202 9.401438 5.085707 2.591207 8.170251 24 C 6.363300 8.532780 4.248313 3.508909 7.344849 25 C 5.530657 7.726759 2.867739 4.831016 6.645500 26 C 4.018181 4.363532 4.421576 11.335377 4.647608 27 C 4.390457 4.473137 5.177654 11.501117 4.770123 28 C 5.474510 5.047085 6.526914 12.814298 5.615488 29 C 6.166177 5.501407 7.202037 13.905312 6.288111 30 C 5.907768 5.408303 6.683562 13.778331 6.195139 31 C 4.902543 4.858827 5.358723 12.559632 5.424323 32 H 2.100207 2.150286 6.356834 9.657815 1.081900 33 H 3.230216 2.148920 6.155733 12.279041 3.145710 34 H 3.253572 5.037689 1.905908 8.155896 4.394444 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898995 8.925762 3.349424 7.712843 8.199069 37 H 6.919443 9.124884 4.072023 5.633690 8.124177 38 H 8.103761 10.335386 5.833618 3.490922 9.145663 39 H 6.619581 8.676570 4.888206 3.492335 7.480513 40 H 5.115184 7.205591 2.520761 5.645365 6.206625 41 H 4.182003 4.544829 4.920312 10.692507 4.576248 42 H 7.113440 6.226758 8.275373 14.906755 7.112739 43 H 6.704646 6.077838 7.445167 14.691804 6.963969 44 H 3.259578 3.955577 4.080088 10.965188 4.116275 45 H 2.520675 4.186071 2.760387 9.208958 3.749305 46 H 5.634811 6.959335 2.985569 9.629310 6.662746 47 H 6.634123 7.914803 3.468627 10.540038 7.738632 48 H 6.076928 6.932235 4.175813 11.318470 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782693 4.811629 3.912248 4.669272 18 C 6.669370 4.379720 4.263889 3.667465 4.342960 19 C 10.374373 8.959086 8.918763 8.913598 9.256468 20 C 7.386074 5.359537 5.276006 4.929746 5.473945 21 C 8.379322 6.405350 6.522844 6.142216 6.763198 22 C 9.258776 7.483814 7.588428 7.339775 7.878748 23 C 9.256601 7.670928 7.620007 7.537296 7.927653 24 C 8.367683 6.824720 6.587846 6.593390 6.867911 25 C 7.390057 5.626429 5.332690 5.231830 5.558183 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396939 2.661719 1.921873 2.470147 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125465 5.740523 5.870915 4.948538 5.668866 37 H 8.625108 6.561821 6.816845 6.309129 7.040330 38 H 10.098469 8.346830 8.551288 8.271046 8.857028 39 H 8.614800 7.279901 6.928060 7.069141 7.210634 40 H 6.836938 5.136334 4.614031 4.607220 4.787267 41 H 4.018381 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095517 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281071 6.755798 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983920 8.545633 12.897837 9.538790 30 C 5.869169 8.214631 7.958929 12.719612 9.088174 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768054 7.946497 7.060649 8.903943 7.156889 33 H 5.721278 7.616423 7.214050 11.287634 8.079033 34 H 2.423391 4.170881 3.155665 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776673 8.662089 13.614937 9.866107 44 H 3.376799 5.133234 5.001459 9.872548 6.121829 45 H 2.554159 3.920932 3.532028 8.118908 4.475620 46 H 2.763857 4.791735 4.182526 8.565541 5.078164 47 H 2.689343 4.480396 4.393031 9.430201 5.579031 48 H 3.434342 5.703699 5.399234 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021978 7.912636 6.702630 27 C 8.693317 9.599912 9.351897 8.128947 7.045050 28 C 10.076077 10.982818 10.710405 9.465629 8.406326 29 C 10.839067 11.845457 11.699284 10.509162 9.368510 30 C 10.323063 11.429475 11.446218 10.350766 9.121002 31 C 8.969709 10.100029 10.178274 9.135244 7.873610 32 H 7.940018 8.388800 8.111164 7.339547 6.831191 33 H 9.098694 10.063254 10.119451 9.214427 8.156626 34 H 5.101079 5.995406 5.840150 4.722244 3.528093 35 H 6.800797 8.069982 8.397428 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656835 7.381817 6.399245 42 H 11.916356 12.911696 12.736607 11.525908 10.407254 43 H 11.054644 12.213258 12.312957 11.263356 10.000954 44 H 7.088658 8.245746 8.555106 7.776971 6.541122 45 H 5.419271 6.517959 6.812289 6.091296 4.901661 46 H 6.433249 7.420243 7.299555 6.144500 4.914657 47 H 6.774061 7.930410 8.086451 7.124103 5.812654 48 H 7.825996 8.928266 8.927694 7.816105 6.534637 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418154 7.181290 7.195014 33 H 3.148033 3.671380 4.079980 4.070430 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335461 9.140019 10.509813 11.159187 10.518728 38 H 10.049607 10.624901 12.010020 12.843281 12.381191 39 H 8.134116 8.165320 9.447604 10.583601 10.567269 40 H 5.881379 6.107185 7.446000 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723068 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850860 8.751703 8.539449 5.213480 5.205135 37 H 9.141951 8.403215 9.278399 5.631137 6.814883 38 H 11.035681 9.149057 10.906069 7.020045 8.938926 39 H 9.429252 7.385726 9.487491 5.010193 8.078585 40 H 7.113786 6.459192 7.565732 2.740088 5.624276 41 H 3.368893 5.262544 4.235261 3.170663 4.520359 42 H 3.389605 7.961227 4.837405 6.929718 6.060476 43 H 2.135752 7.984425 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676931 3.641785 2.557001 45 H 4.104402 4.599011 3.786429 2.555022 3.024793 46 H 4.246085 7.405779 6.245001 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082855 7.316254 5.416240 42 H 11.087529 12.242316 13.914824 11.558827 9.475834 43 H 9.723425 11.167119 13.133747 11.532075 9.223443 44 H 6.023902 7.103707 9.055095 8.290345 6.096545 45 H 4.826077 5.525891 7.338659 6.660644 4.587114 46 H 5.803141 6.868296 8.444929 6.372320 4.036981 47 H 5.371100 6.958225 8.858582 7.544085 5.157610 48 H 6.700430 8.105741 9.917377 8.081592 5.697152 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056351 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601515089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3146 1518. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000071 0.000000620 0.000000171 2 9 0.000000306 0.000001067 0.000000639 3 9 -0.000000333 0.000000496 -0.000000041 4 8 -0.000000147 0.000000024 -0.000000099 5 7 0.000000706 0.000000067 0.000000321 6 7 0.000000737 -0.000000674 0.000000327 7 7 0.000000698 -0.000000408 0.000000438 8 7 -0.000000241 0.000000002 -0.000000065 9 7 -0.000000439 -0.000002042 -0.000001108 10 6 0.000000808 -0.000000750 0.000000412 11 6 0.000000852 -0.000000022 0.000000497 12 6 0.000000411 0.000000117 0.000000413 13 6 0.000000087 0.000000315 0.000000159 14 6 -0.000000147 0.000000624 0.000000140 15 6 -0.000000530 0.000000759 -0.000000102 16 6 -0.000000082 0.000000413 0.000000038 17 6 0.000000012 0.000000153 -0.000000011 18 6 -0.000000126 -0.000000155 -0.000000122 19 6 -0.000000380 -0.000001736 -0.000000933 20 6 -0.000000230 -0.000000513 -0.000000348 21 6 -0.000000078 -0.000000721 -0.000000388 22 6 -0.000000135 -0.000001102 -0.000000550 23 6 -0.000000381 -0.000001282 -0.000000779 24 6 -0.000000468 -0.000001132 -0.000000785 25 6 -0.000000370 -0.000000770 -0.000000532 26 6 0.000000023 0.000000573 0.000000230 27 6 -0.000000135 0.000000429 0.000000040 28 6 -0.000000138 0.000000609 0.000000151 29 6 -0.000000043 0.000000995 0.000000357 30 6 0.000000133 0.000001132 0.000000518 31 6 0.000000165 0.000000917 0.000000467 32 1 0.000000925 -0.000001025 0.000000274 33 1 0.000000868 0.000000198 0.000000758 34 1 -0.000000168 -0.000000106 -0.000000146 35 1 -0.000000020 0.000000869 0.000000330 36 1 -0.000000017 0.000000121 0.000000049 37 1 0.000000042 -0.000000555 -0.000000187 38 1 -0.000000058 -0.000001251 -0.000000535 39 1 -0.000000591 -0.000001295 -0.000000914 40 1 -0.000000484 -0.000000603 -0.000000579 41 1 -0.000000259 0.000000156 -0.000000136 42 1 -0.000000045 0.000001140 0.000000404 43 1 0.000000246 0.000001399 0.000000724 44 1 0.000000573 0.000000422 0.000000569 45 1 0.000000460 0.000000029 0.000000367 46 1 -0.000000689 0.000000538 -0.000000294 47 1 -0.000000681 0.000000976 -0.000000115 48 1 -0.000000568 0.000000980 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 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 0.000000178 RMS 0.000000031 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.91D-11 DEPred=-6.54D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.62789908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-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 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.647884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976607 6.695387 2 9 0 -1.994763 10.815129 2.800209 3 9 0 2.387000 9.360155 -0.036055 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111819 11.204080 5.090519 6 7 0 2.122456 10.931596 5.940772 7 7 0 2.691240 12.623089 4.552817 8 7 0 -0.489714 7.380868 6.490453 9 7 0 3.765517 4.212384 11.970406 10 6 0 3.042672 11.807308 5.578963 11 6 0 1.467946 12.209527 4.271983 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352894 8.342838 4.379035 15 6 0 -1.366121 7.118932 3.456151 16 6 0 -1.476020 7.894192 5.808473 17 6 0 -2.183962 7.277354 8.050514 18 6 0 -0.864689 7.031797 7.769186 19 6 0 2.980421 4.692454 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115380 6.360314 10.059257 22 6 0 0.815468 5.786672 10.908696 23 6 0 2.015177 5.282153 10.387290 24 6 0 2.268693 5.360177 9.011600 25 6 0 1.328062 5.933182 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289438 1.978299 28 6 0 1.299923 9.719923 0.665795 29 6 0 0.336116 10.505732 0.054416 30 6 0 -0.782373 10.869072 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000057 11.862261 6.079864 33 1 0 0.813308 12.606023 3.508340 34 1 0 0.898011 7.979855 5.329453 35 1 0 -2.211511 8.977295 4.142465 36 1 0 -2.733958 7.069998 8.957307 37 1 0 -1.029266 6.766999 10.479611 38 1 0 0.623750 5.734163 11.974943 39 1 0 3.197080 4.969543 8.608860 40 1 0 1.518917 5.987290 7.104951 41 1 0 1.958307 8.675429 2.423415 42 1 0 0.459685 10.823448 -0.974740 43 1 0 -1.569165 11.481952 0.371106 44 1 0 -0.941534 11.084418 4.839193 45 1 0 -0.251350 10.109626 6.148703 46 1 0 -0.485224 6.498881 3.638142 47 1 0 -2.260575 6.517135 3.635743 48 1 0 -1.365652 7.427274 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916298 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441364 3.879130 5.595346 2.844238 0.000000 6 N 5.931137 5.179594 6.185618 3.081489 1.348542 7 N 7.626771 5.319679 5.638887 4.495592 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375120 9 N 9.342812 12.683437 13.136017 9.004240 10.161632 10 C 7.211561 5.837948 6.160105 4.060438 2.081023 11 C 6.590671 4.012583 5.246215 3.808529 1.344526 12 C 4.083914 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595042 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333826 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770206 4.068424 5.337582 19 C 8.183174 11.567613 12.236956 7.970273 9.162800 20 C 3.979680 7.629902 9.467249 4.744796 6.048234 21 C 4.695256 8.721883 10.824799 6.068985 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955333 23 C 6.759236 10.210643 11.198860 6.757185 7.996315 24 C 6.292591 9.301341 9.893123 5.599210 7.131931 25 C 4.977814 7.982399 8.956523 4.461235 6.108827 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143125 30 C 6.922454 2.342249 3.607704 4.795986 4.704842 31 C 5.602148 1.352677 4.066154 3.684582 3.675057 32 H 7.998877 6.913066 6.801981 4.784000 3.123128 33 H 6.772037 3.404998 5.057163 4.299341 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240127 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843440 37 H 4.419115 8.734572 11.356696 6.573203 7.301660 38 H 6.765922 10.809652 12.669686 7.977296 8.806447 39 H 7.118196 9.739946 9.729762 5.786032 7.456306 40 H 4.921994 7.361031 7.945045 3.610178 5.607010 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112080 43 H 7.364163 2.554668 4.507664 5.765397 5.434863 44 H 4.146840 2.310685 6.149818 3.359343 2.072134 45 H 3.494244 3.840526 6.765636 2.719264 2.043480 46 H 4.204421 4.648745 5.471405 2.622319 5.176759 47 H 3.462221 4.386516 6.569993 3.940022 5.954566 48 H 4.608834 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430691 0.000000 9 N 9.176271 11.265640 7.627330 0.000000 10 C 1.320823 1.357194 5.736021 9.952684 0.000000 11 C 2.201441 1.321495 5.663037 11.335733 2.085602 12 C 2.431677 3.599826 3.369523 10.035450 3.470145 13 C 3.293655 4.409072 2.965409 10.001797 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734102 6.925359 3.169178 10.357329 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029074 8.036066 2.305424 7.756023 7.344845 18 C 5.241619 7.365610 1.377539 6.858436 6.547522 19 C 8.243691 10.390692 6.482214 1.162477 9.104974 20 C 5.630092 7.867039 2.461139 5.389751 6.853897 21 C 6.547248 8.798884 3.730686 4.829850 7.727618 22 C 7.270401 9.521151 4.875021 3.508333 8.343534 23 C 7.190219 9.401461 5.085707 2.591207 8.170276 24 C 6.363339 8.532829 4.248315 3.508909 7.344899 25 C 5.530696 7.726804 2.867742 4.831016 6.645547 26 C 4.018171 4.363531 4.421577 11.335380 4.647601 27 C 4.390443 4.473141 5.177656 11.501121 4.770114 28 C 5.474494 5.047085 6.526915 12.814303 5.615475 29 C 6.166162 5.501401 7.202038 13.905317 6.288096 30 C 5.907756 5.408294 6.683562 13.778334 6.195126 31 C 4.902533 4.858820 5.358723 12.559635 5.424313 32 H 2.100207 2.150286 6.356847 9.657852 1.081900 33 H 3.230217 2.148920 6.155738 12.279058 3.145710 34 H 3.253575 5.037703 1.905909 8.155899 4.394453 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898998 8.925756 3.349423 7.712840 8.199070 37 H 6.919414 9.124848 4.072018 5.633691 8.124146 38 H 8.103744 10.335365 5.833615 3.490922 9.145646 39 H 6.619637 8.676643 4.888209 3.492334 7.480585 40 H 5.115246 7.205661 2.520767 5.645366 6.206697 41 H 4.181989 4.544839 4.920315 10.692512 4.576242 42 H 7.113424 6.226751 8.275375 14.906759 7.112722 43 H 6.704635 6.077825 7.445167 14.691807 6.963954 44 H 3.259580 3.955574 4.080084 10.965189 4.116275 45 H 2.520679 4.186070 2.760386 9.208958 3.749307 46 H 5.634808 6.959344 2.985565 9.629304 6.662749 47 H 6.634123 7.914807 3.468625 10.540032 7.738634 48 H 6.076922 6.932238 4.175811 11.318465 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206945 4.782684 4.811626 3.912249 4.669275 18 C 6.669370 4.379715 4.263888 3.667465 4.342960 19 C 10.374391 8.959088 8.918765 8.913598 9.256463 20 C 7.386081 5.359535 5.276005 4.929745 5.473944 21 C 8.379305 6.405332 6.522834 6.142212 6.763200 22 C 9.258766 7.483800 7.588421 7.339772 7.878748 23 C 9.256616 7.670930 7.620008 7.537296 7.927649 24 C 8.367721 6.824737 6.587857 6.593392 6.867904 25 C 7.390094 5.626446 5.332702 5.231832 5.558175 26 C 3.299726 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661325 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904304 34 H 4.396952 2.661719 1.921873 2.470147 3.062147 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125454 5.740514 5.870912 4.948538 5.668870 37 H 8.625069 6.561787 6.816827 6.309123 7.040335 38 H 10.098446 8.346808 8.551275 8.271042 8.857031 39 H 8.614858 7.279929 6.928078 7.069145 7.210623 40 H 6.836998 5.136368 4.614054 4.607225 4.787254 41 H 4.018396 3.823965 2.724617 3.859938 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095518 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068616 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862965 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281073 6.755798 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522774 7.897451 11.846484 8.739528 29 C 6.573671 8.983919 8.545633 12.897841 9.538791 30 C 5.869168 8.214628 7.958927 12.719615 9.088174 31 C 4.527882 6.852950 6.606899 11.479989 7.760442 32 H 6.768060 7.946504 7.060662 8.903978 7.156908 33 H 5.721275 7.616409 7.214048 11.287649 8.079036 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737571 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779785 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776669 8.662087 13.614939 9.866107 44 H 3.376791 5.133220 5.001450 9.872548 6.121823 45 H 2.554158 3.920923 3.532022 8.118907 4.475616 46 H 2.763857 4.791738 4.182526 8.565535 5.078162 47 H 2.689344 4.480402 4.393032 9.430196 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021980 7.912647 6.702641 27 C 8.693310 9.599906 9.351900 8.128960 7.045062 28 C 10.076070 10.982813 10.710409 9.465641 8.406339 29 C 10.839059 11.845451 11.699287 10.509174 9.368521 30 C 10.323054 11.429468 11.446219 10.350776 9.121012 31 C 8.969700 10.100022 10.178275 9.135254 7.873621 32 H 7.940013 8.388803 8.111195 7.339605 6.831244 33 H 9.098674 10.063241 10.119462 9.214462 8.156659 34 H 5.101071 5.995400 5.840152 4.722255 3.528106 35 H 6.800793 8.069979 8.397429 7.540839 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656839 7.381830 6.399258 42 H 11.916348 12.911690 12.736610 11.525919 10.407266 43 H 11.054634 12.213250 12.312958 11.263366 10.000963 44 H 7.088636 8.245728 8.555103 7.776983 6.541135 45 H 5.419250 6.517942 6.812287 6.091310 4.901677 46 H 6.433250 7.420243 7.299550 6.144490 4.914647 47 H 6.774068 7.930415 8.086447 7.124091 5.812642 48 H 7.825997 8.928265 8.927690 7.816098 6.534631 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181271 7.194998 33 H 3.148046 3.671403 4.080003 4.070445 3.593775 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335444 9.140003 10.509798 11.159170 10.518710 38 H 10.049595 10.624891 12.010009 12.843270 12.381179 39 H 8.134135 8.165340 9.447624 10.583620 10.567286 40 H 5.881401 6.107208 7.446021 8.457268 8.301777 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651466 4.732516 5.438065 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025821 4.972429 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850857 8.751709 8.539432 5.213479 5.205135 37 H 9.141933 8.403187 9.278357 5.631123 6.814876 38 H 11.035668 9.149044 10.906043 7.020035 8.938922 39 H 9.429270 7.385808 9.487545 5.010211 8.078590 40 H 7.113805 6.459268 7.565787 2.740116 5.624282 41 H 3.368892 5.262533 4.235287 3.170663 4.520359 42 H 3.389605 7.961206 4.837419 6.929718 6.060475 43 H 2.135752 7.984408 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676924 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024798 46 H 4.246088 7.405781 6.245015 2.639537 3.062179 47 H 4.424393 8.587177 6.821989 3.871030 2.512281 48 H 3.062549 7.870446 5.725248 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305470 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959088 4.305484 0.000000 40 H 4.763447 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801704 10.082846 7.316275 5.416266 42 H 11.087528 12.242300 13.914813 11.558846 9.475853 43 H 9.723421 11.167101 13.133735 11.532092 9.223460 44 H 6.023886 7.103669 9.055069 8.290369 6.096572 45 H 4.826068 5.525855 7.338634 6.660668 4.587146 46 H 5.803145 6.868301 8.444932 6.372306 4.036963 47 H 5.371107 6.958239 8.858592 7.544067 5.157587 48 H 6.700434 8.105744 9.917378 8.081583 5.697142 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393231 6.056355 4.762130 4.403986 47 H 4.891517 6.870276 5.982081 4.903900 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599310992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000009 0.000000579 0.000000254 2 9 0.000000332 0.000001059 0.000000639 3 9 -0.000000308 0.000000480 -0.000000050 4 8 -0.000000096 -0.000000036 -0.000000077 5 7 0.000000592 -0.000000277 0.000000481 6 7 0.000000539 -0.000000388 0.000000206 7 7 0.000001128 -0.000000398 0.000000528 8 7 -0.000000142 0.000000013 -0.000000129 9 7 -0.000000492 -0.000002012 -0.000001154 10 6 0.000000833 -0.000000697 0.000000314 11 6 0.000000750 -0.000000135 0.000000645 12 6 0.000000484 0.000000222 0.000000374 13 6 0.000000000 0.000000359 0.000000163 14 6 -0.000000142 0.000000613 0.000000104 15 6 -0.000000553 0.000000814 -0.000000083 16 6 -0.000000164 0.000000357 0.000000099 17 6 -0.000000080 0.000000140 0.000000036 18 6 -0.000000143 -0.000000082 -0.000000215 19 6 -0.000000198 -0.000001822 -0.000000776 20 6 -0.000000205 -0.000000543 -0.000000386 21 6 -0.000000109 -0.000000725 -0.000000369 22 6 -0.000000316 -0.000001062 -0.000000496 23 6 -0.000000365 -0.000001296 -0.000000807 24 6 -0.000000413 -0.000001104 -0.000000883 25 6 -0.000000450 -0.000000688 -0.000000586 26 6 0.000000014 0.000000546 0.000000232 27 6 -0.000000153 0.000000412 0.000000078 28 6 -0.000000181 0.000000650 0.000000099 29 6 -0.000000012 0.000000973 0.000000361 30 6 0.000000130 0.000001122 0.000000560 31 6 0.000000134 0.000000917 0.000000463 32 1 0.000000880 -0.000001019 0.000000245 33 1 0.000000806 0.000000266 0.000000646 34 1 -0.000000125 -0.000000129 -0.000000160 35 1 -0.000000012 0.000000880 0.000000324 36 1 -0.000000043 0.000000135 0.000000012 37 1 0.000000053 -0.000000609 -0.000000185 38 1 -0.000000068 -0.000001283 -0.000000513 39 1 -0.000000546 -0.000001277 -0.000000917 40 1 -0.000000449 -0.000000581 -0.000000556 41 1 -0.000000252 0.000000142 -0.000000121 42 1 -0.000000048 0.000001140 0.000000407 43 1 0.000000250 0.000001401 0.000000718 44 1 0.000000577 0.000000441 0.000000609 45 1 0.000000463 0.000000013 0.000000313 46 1 -0.000000671 0.000000535 -0.000000284 47 1 -0.000000671 0.000000978 -0.000000115 48 1 -0.000000566 0.000000978 -0.000000045 ------------------------------------------------------------------- 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 0.000000220 RMS 0.000000042 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= -1.55D-11 DEPred=-6.65D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.64254648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89653 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10849 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00002 -0.00002 2.57679 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54077 -0.00000 0.00000 -0.00002 -0.00002 1.54075 D18 -0.60480 -0.00000 0.00000 -0.00002 -0.00002 -0.60482 D19 -2.64493 -0.00000 0.00000 -0.00002 -0.00002 -2.64495 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.563136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976600 6.695388 2 9 0 -1.994763 10.815138 2.800210 3 9 0 2.386986 9.360138 -0.036061 4 8 0 1.081034 8.426396 4.479609 5 7 0 1.111829 11.204074 5.090520 6 7 0 2.122453 10.931592 5.940788 7 7 0 2.691274 12.623055 4.552813 8 7 0 -0.489716 7.380877 6.490457 9 7 0 3.765529 4.212406 11.970406 10 6 0 3.042684 11.807287 5.578976 11 6 0 1.467977 12.209504 4.271973 12 6 0 -0.110351 10.433933 5.116187 13 6 0 -0.055259 9.193685 4.184244 14 6 0 -1.352900 8.342846 4.379038 15 6 0 -1.366134 7.118941 3.456153 16 6 0 -1.476024 7.894198 5.808476 17 6 0 -2.183967 7.277345 8.050512 18 6 0 -0.864692 7.031797 7.769187 19 6 0 2.980430 4.692471 11.260118 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115401 6.360270 10.059252 22 6 0 0.815449 5.786633 10.908690 23 6 0 2.015183 5.282165 10.387290 24 6 0 2.268719 5.360235 9.011606 25 6 0 1.328084 5.933234 8.170889 26 6 0 0.068975 9.646648 2.734863 27 6 0 1.185371 9.289432 1.978296 28 6 0 1.299913 9.719914 0.665791 29 6 0 0.336109 10.505726 0.054413 30 6 0 -0.782377 10.869072 0.796877 31 6 0 -0.895020 10.438605 2.108455 32 1 0 4.000064 11.862236 6.079887 33 1 0 0.813352 12.605996 3.508315 34 1 0 0.898007 7.979859 5.329454 35 1 0 -2.211516 8.977306 4.142472 36 1 0 -2.733965 7.069986 8.957303 37 1 0 -1.029308 6.766912 10.479602 38 1 0 0.623714 5.734086 11.974932 39 1 0 3.197125 4.969640 8.608871 40 1 0 1.518956 5.987377 7.104962 41 1 0 1.958297 8.675420 2.423411 42 1 0 0.459676 10.823439 -0.974744 43 1 0 -1.569167 11.481954 0.371105 44 1 0 -0.941525 11.084430 4.839188 45 1 0 -0.251352 10.109634 6.148701 46 1 0 -0.485239 6.498888 3.638140 47 1 0 -2.260589 6.517147 3.635748 48 1 0 -1.365669 7.427284 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441376 3.879137 5.595351 2.844232 0.000000 6 N 5.931139 5.179601 6.185643 3.081494 1.348542 7 N 7.626785 5.319692 5.638882 4.495574 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683435 13.136011 9.004236 10.161613 10 C 7.211567 5.837959 6.160123 4.060431 2.081023 11 C 6.590690 4.012595 5.246200 3.808510 1.344526 12 C 4.083929 3.009996 5.825409 2.419676 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712542 3.806219 5.595037 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333833 9.519680 4.973118 5.919715 18 C 2.540641 6.346767 8.770204 4.068424 5.337582 19 C 8.183176 11.567611 12.236951 7.970270 9.162782 20 C 3.979681 7.629905 9.467247 4.744795 6.048228 21 C 4.695255 8.721899 10.824809 6.068999 7.046760 22 C 6.069253 9.946386 11.620123 6.954996 7.955351 23 C 6.759237 10.210643 11.198855 6.757183 7.996301 24 C 6.292594 9.301327 9.893104 5.599191 7.131884 25 C 4.977816 7.982386 8.956504 4.461214 6.108780 26 C 5.260868 2.372478 3.623988 2.357418 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143132 30 C 6.922459 2.342249 3.607705 4.795986 4.704849 31 C 5.602154 1.352677 4.066154 3.684582 3.675064 32 H 7.998877 6.913078 6.802010 4.783996 3.123128 33 H 6.772063 3.405011 5.057126 4.299316 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240119 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244472 10.599507 6.036871 6.843451 37 H 4.419113 8.734603 11.356718 6.573229 7.301717 38 H 6.765920 10.809673 12.669702 7.977314 8.806484 39 H 7.118198 9.739922 9.729730 5.786001 7.456233 40 H 4.921999 7.361005 7.945012 3.610134 5.606930 41 H 6.555302 4.510771 2.588749 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112087 43 H 7.364169 2.554668 4.507664 5.765397 5.434871 44 H 4.146864 2.310684 6.149815 3.359343 2.072135 45 H 3.494256 3.840522 6.765638 2.719267 2.043479 46 H 4.204414 4.648741 5.471396 2.622320 5.176756 47 H 3.462207 4.386515 6.569988 3.940023 5.954565 48 H 4.608827 3.468037 4.877588 3.358112 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442200 6.430676 0.000000 9 N 9.176244 11.265599 7.627330 0.000000 10 C 1.320823 1.357194 5.736005 9.952643 0.000000 11 C 2.201441 1.321496 5.663027 11.335705 2.085602 12 C 2.431676 3.599826 3.369523 10.035445 3.470145 13 C 3.293660 4.409066 2.965408 10.001794 4.286425 14 C 4.606381 5.891157 2.475592 10.044288 5.723928 15 C 5.734105 6.925352 3.169182 10.357336 6.776772 16 C 4.710871 6.426909 1.304377 8.888130 5.981944 17 C 6.029072 8.036075 2.305424 7.756025 7.344845 18 C 5.241610 7.365604 1.377539 6.858437 6.547512 19 C 8.243666 10.390655 6.482215 1.162477 9.104936 20 C 5.630078 7.867024 2.461139 5.389752 6.853878 21 C 6.547268 8.798907 3.730690 4.829850 7.727637 22 C 7.270414 9.521164 4.875024 3.508333 8.343543 23 C 7.190196 9.401430 5.085708 2.591207 8.170243 24 C 6.363281 8.532757 4.248312 3.508910 7.344825 25 C 5.530638 7.726737 2.867737 4.831017 6.645477 26 C 4.018186 4.363531 4.421576 11.335376 4.647611 27 C 4.390463 4.473135 5.177654 11.501116 4.770126 28 C 5.474517 5.047084 6.526913 12.814298 5.615493 29 C 6.166183 5.501409 7.202036 13.905312 6.288117 30 C 5.907772 5.408306 6.683562 13.778331 6.195144 31 C 4.902546 4.858829 5.358723 12.559632 5.424326 32 H 2.100207 2.150286 6.356829 9.657801 1.081900 33 H 3.230216 2.148920 6.155731 12.279034 3.145710 34 H 3.253572 5.037683 1.905907 8.155896 4.394440 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898997 8.925768 3.349424 7.712844 8.199072 37 H 6.919464 9.124909 4.072025 5.633690 8.124200 38 H 8.103775 10.335403 5.833620 3.490922 9.145679 39 H 6.619551 8.676534 4.888204 3.492335 7.480476 40 H 5.115151 7.205555 2.520759 5.645366 6.206588 41 H 4.182009 4.544825 4.920312 10.692506 4.576251 42 H 7.113446 6.226760 8.275373 14.906755 7.112744 43 H 6.704650 6.077841 7.445167 14.691804 6.963973 44 H 3.259577 3.955579 4.080089 10.965188 4.116276 45 H 2.520674 4.186071 2.760386 9.208957 3.749305 46 H 5.634812 6.959330 2.985571 9.629314 6.662745 47 H 6.634124 7.914801 3.468628 10.540041 7.738632 48 H 6.076931 6.932233 4.175815 11.318473 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503243 2.479218 17 C 7.206959 4.782697 4.811631 3.912248 4.669269 18 C 6.669370 4.379722 4.263890 3.667466 4.342960 19 C 10.374366 8.959085 8.918763 8.913599 9.256470 20 C 7.386073 5.359539 5.276006 4.929746 5.473946 21 C 8.379333 6.405361 6.522850 6.142217 6.763196 22 C 9.258784 7.483822 7.588433 7.339776 7.878747 23 C 9.256596 7.670928 7.620007 7.537297 7.927655 24 C 8.367664 6.824711 6.587840 6.593389 6.867916 25 C 7.390039 5.626419 5.332683 5.231829 5.558187 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582617 2.532694 3.619725 3.661321 28 C 4.385300 4.722785 3.806957 4.766753 4.653922 29 C 4.687409 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634221 31 C 3.660690 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855930 3.585419 4.860581 5.904291 34 H 4.396934 2.661719 1.921873 2.470148 3.062151 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125472 5.740528 5.870916 4.948538 5.668863 37 H 8.625132 6.561839 6.816856 6.309132 7.040327 38 H 10.098485 8.346843 8.551295 8.271048 8.857026 39 H 8.614770 7.279885 6.928050 7.069139 7.210640 40 H 6.836907 5.136315 4.614018 4.607218 4.787274 41 H 4.018375 3.823966 2.724617 3.859936 3.813270 42 H 5.519591 6.129934 5.434742 6.172662 6.057206 43 H 4.997033 5.073686 4.697672 5.095518 5.347395 44 H 2.719049 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068602 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862957 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240631 5.749225 10.281070 6.755798 27 C 4.868263 7.229990 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983921 8.545633 12.897837 9.538790 30 C 5.869169 8.214632 7.958929 12.719612 9.088174 31 C 4.527884 6.852955 6.606901 11.479987 7.760443 32 H 6.768052 7.946498 7.060646 8.903931 7.156883 33 H 5.721278 7.616430 7.214052 11.287628 8.079032 34 H 2.423391 4.170881 3.155666 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779782 4.033575 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515035 8.776674 8.662090 13.614937 9.866108 44 H 3.376802 5.133241 5.001463 9.872548 6.121831 45 H 2.554160 3.920937 3.532031 8.118907 4.475622 46 H 2.763857 4.791733 4.182526 8.565544 5.078166 47 H 2.689342 4.480392 4.393030 9.430204 5.579031 48 H 3.434341 5.703697 5.399234 10.233821 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030003 9.070192 9.021977 7.912630 6.702624 27 C 8.693322 9.599916 9.351896 8.128942 7.045043 28 C 10.076082 10.982822 10.710405 9.465623 8.406321 29 C 10.839071 11.845461 11.699284 10.509157 9.368505 30 C 10.323068 11.429479 11.446217 10.350761 9.120997 31 C 8.969715 10.100034 10.178274 9.135239 7.873605 32 H 7.940027 8.388806 8.111154 7.339520 6.831166 33 H 9.098706 10.063263 10.119446 9.214410 8.156610 34 H 5.101084 5.995410 5.840150 4.722238 3.528086 35 H 6.800798 8.069983 8.397429 7.540834 6.166302 36 H 2.928286 4.248911 5.272150 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244162 9.036103 8.656835 7.381811 6.399238 42 H 11.916361 12.911700 12.736606 11.525903 10.407249 43 H 11.054649 12.213262 12.312957 11.263351 10.000949 44 H 7.088669 8.245755 8.555106 7.776963 6.541114 45 H 5.419283 6.517968 6.812289 6.091287 4.901651 46 H 6.433247 7.420242 7.299558 6.144506 4.914663 47 H 6.774056 7.930407 8.086453 7.124109 5.812661 48 H 7.825996 8.928266 8.927696 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617070 5.600435 6.418161 7.181297 7.195020 33 H 3.148026 3.671370 4.079970 4.070423 3.593766 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210554 37 H 8.335471 9.140028 10.509823 11.159196 10.518737 38 H 10.049614 10.624909 12.010027 12.843288 12.381199 39 H 8.134107 8.165310 9.447594 10.583592 10.567260 40 H 5.881367 6.107173 7.445988 8.457237 8.301748 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711446 6.135336 5.431459 46 H 3.321362 3.651459 4.732508 5.438056 5.221069 47 H 4.004028 4.723066 5.635205 5.956305 5.402180 48 H 2.662844 3.187457 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462263 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025809 4.972409 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850862 8.751704 8.539458 5.213481 5.205135 37 H 9.141961 8.403237 9.278423 5.631146 6.814886 38 H 11.035688 9.149072 10.906086 7.020051 8.938928 39 H 9.429243 7.385685 9.487464 5.010184 8.078583 40 H 7.113775 6.459152 7.565703 2.740072 5.624273 41 H 3.368893 5.262549 4.235250 3.170663 4.520358 42 H 3.389605 7.961235 4.837398 6.929718 6.060476 43 H 2.135752 7.984431 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676935 3.641785 2.557002 45 H 4.104402 4.599009 3.786430 2.555022 3.024791 46 H 4.246083 7.405779 6.244994 2.639542 3.062179 47 H 4.424391 8.587175 6.821982 3.871033 2.512282 48 H 3.062544 7.870452 5.725233 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801726 10.082862 7.316243 5.416227 42 H 11.087530 12.242325 13.914831 11.558818 9.475823 43 H 9.723426 11.167129 13.133755 11.532066 9.223433 44 H 6.023909 7.103726 9.055109 8.290331 6.096528 45 H 4.826083 5.525912 7.338674 6.660628 4.587095 46 H 5.803139 6.868293 8.444928 6.372328 4.036991 47 H 5.371095 6.958216 8.858577 7.544095 5.157623 48 H 6.700427 8.105739 9.917376 8.081598 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529429 0.000000 45 H 4.562598 7.194342 6.082804 1.772396 0.000000 46 H 3.490519 6.393223 6.056349 4.762133 4.403987 47 H 4.891514 6.870272 5.982079 4.903904 4.822648 48 H 3.550610 5.129078 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601861200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000023 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2644 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1361 252. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000075 0.000000616 0.000000167 2 9 0.000000282 0.000001075 0.000000648 3 9 -0.000000340 0.000000503 -0.000000038 4 8 -0.000000149 0.000000020 -0.000000116 5 7 0.000000619 0.000000060 0.000000306 6 7 0.000000828 -0.000000709 0.000000345 7 7 0.000000678 -0.000000454 0.000000513 8 7 -0.000000284 0.000000051 -0.000000144 9 7 -0.000000440 -0.000002038 -0.000001110 10 6 0.000000821 -0.000000691 0.000000374 11 6 0.000000935 0.000000031 0.000000473 12 6 0.000000368 0.000000084 0.000000423 13 6 0.000000098 0.000000301 0.000000156 14 6 -0.000000157 0.000000646 0.000000163 15 6 -0.000000518 0.000000743 -0.000000105 16 6 0.000000010 0.000000401 0.000000003 17 6 -0.000000039 0.000000170 0.000000012 18 6 -0.000000156 -0.000000177 -0.000000090 19 6 -0.000000471 -0.000001690 -0.000001014 20 6 -0.000000211 -0.000000530 -0.000000295 21 6 -0.000000076 -0.000000723 -0.000000382 22 6 -0.000000038 -0.000001141 -0.000000577 23 6 -0.000000380 -0.000001284 -0.000000745 24 6 -0.000000472 -0.000001147 -0.000000710 25 6 -0.000000338 -0.000000788 -0.000000528 26 6 0.000000020 0.000000582 0.000000237 27 6 -0.000000137 0.000000439 0.000000030 28 6 -0.000000136 0.000000601 0.000000167 29 6 -0.000000049 0.000000999 0.000000358 30 6 0.000000148 0.000001133 0.000000484 31 6 0.000000195 0.000000903 0.000000484 32 1 0.000000889 -0.000001029 0.000000259 33 1 0.000000845 0.000000194 0.000000750 34 1 -0.000000175 -0.000000097 -0.000000144 35 1 -0.000000021 0.000000863 0.000000331 36 1 0.000000004 0.000000119 0.000000052 37 1 0.000000042 -0.000000538 -0.000000189 38 1 -0.000000052 -0.000001241 -0.000000546 39 1 -0.000000603 -0.000001301 -0.000000911 40 1 -0.000000497 -0.000000607 -0.000000594 41 1 -0.000000252 0.000000157 -0.000000139 42 1 -0.000000043 0.000001138 0.000000408 43 1 0.000000242 0.000001399 0.000000727 44 1 0.000000578 0.000000427 0.000000550 45 1 0.000000458 0.000000032 0.000000389 46 1 -0.000000696 0.000000537 -0.000000298 47 1 -0.000000684 0.000000978 -0.000000114 48 1 -0.000000568 0.000000983 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 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 0.000000205 RMS 0.000000045 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.05D-11 DEPred=-1.56D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.20872558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.809855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111818 11.204081 5.090518 6 7 0 2.122457 10.931597 5.940769 7 7 0 2.691237 12.623093 4.552817 8 7 0 -0.489713 7.380867 6.490454 9 7 0 3.765516 4.212381 11.970406 10 6 0 3.042671 11.807311 5.578961 11 6 0 1.467943 12.209530 4.271984 12 6 0 -0.110354 10.433927 5.116190 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366120 7.118931 3.456151 16 6 0 -1.476019 7.894192 5.808473 17 6 0 -2.183961 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980419 4.692451 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115378 6.360316 10.059258 22 6 0 0.815469 5.786674 10.908697 23 6 0 2.015176 5.282151 10.387290 24 6 0 2.268691 5.360172 9.011600 25 6 0 1.328060 5.933178 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000056 11.862265 6.079860 33 1 0 0.813303 12.606026 3.508342 34 1 0 0.898012 7.979855 5.329453 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733957 7.070000 8.957308 37 1 0 -1.029263 6.767004 10.479612 38 1 0 0.623752 5.734167 11.974944 39 1 0 3.197077 4.969535 8.608860 40 1 0 1.518914 5.987284 7.104950 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459686 10.823448 -0.974740 43 1 0 -1.569164 11.481951 0.371106 44 1 0 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6.333825 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236957 7.970274 9.162803 20 C 3.979680 7.629903 9.467250 4.744796 6.048235 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069254 9.946373 11.620115 6.954985 7.955333 23 C 6.759236 10.210644 11.198861 6.757186 7.996318 24 C 6.292591 9.301342 9.893124 5.599211 7.131935 25 C 4.977814 7.982401 8.956525 4.461237 6.108831 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998877 6.913065 6.801978 4.784000 3.123128 33 H 6.772034 3.404996 5.057167 4.299344 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843440 37 H 4.419115 8.734571 11.356695 6.573201 7.301658 38 H 6.765922 10.809651 12.669686 7.977295 8.806446 39 H 7.118195 9.739948 9.729764 5.786035 7.456312 40 H 4.921994 7.361033 7.945048 3.610181 5.607016 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434862 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494243 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648745 5.471406 2.622319 5.176760 47 H 3.462222 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176276 11.265646 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952691 0.000000 11 C 2.201441 1.321495 5.663039 11.335737 2.085602 12 C 2.431677 3.599826 3.369523 10.035451 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925360 3.169178 10.357328 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029076 8.036066 2.305424 7.756023 7.344846 18 C 5.241621 7.365611 1.377539 6.858436 6.547525 19 C 8.243696 10.390698 6.482214 1.162477 9.104980 20 C 5.630095 7.867041 2.461140 5.389751 6.853900 21 C 6.547249 8.798884 3.730686 4.829850 7.727619 22 C 7.270403 9.521152 4.875021 3.508333 8.343536 23 C 7.190223 9.401466 5.085707 2.591207 8.170281 24 C 6.363345 8.532837 4.248315 3.508909 7.344907 25 C 5.530702 7.726811 2.867742 4.831016 6.645554 26 C 4.018170 4.363531 4.421577 11.335381 4.647600 27 C 4.390440 4.473141 5.177656 11.501122 4.770112 28 C 5.474492 5.047085 6.526915 12.814304 5.615473 29 C 6.166159 5.501401 7.202038 13.905318 6.288094 30 C 5.907754 5.408292 6.683563 13.778335 6.195124 31 C 4.902532 4.858818 5.358723 12.559636 5.424311 32 H 2.100207 2.150286 6.356850 9.657860 1.081900 33 H 3.230217 2.148920 6.155739 12.279062 3.145710 34 H 3.253575 5.037705 1.905909 8.155899 4.394455 35 H 5.082960 6.123494 3.320575 10.941019 6.138318 36 H 6.898999 8.925755 3.349423 7.712840 8.199071 37 H 6.919412 9.124845 4.072017 5.633691 8.124145 38 H 8.103744 10.335366 5.833615 3.490922 9.145647 39 H 6.619645 8.676653 4.888209 3.492334 7.480596 40 H 5.115253 7.205670 2.520767 5.645366 6.206706 41 H 4.181987 4.544840 4.920315 10.692513 4.576241 42 H 7.113421 6.226750 8.275375 14.906761 7.112720 43 H 6.704633 6.077822 7.445167 14.691808 6.963952 44 H 3.259580 3.955573 4.080083 10.965190 4.116275 45 H 2.520680 4.186070 2.760386 9.208959 3.749308 46 H 5.634808 6.959346 2.985565 9.629303 6.662750 47 H 6.634123 7.914808 3.468625 10.540031 7.738635 48 H 6.076922 6.932238 4.175811 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374395 8.959089 8.918766 8.913598 9.256463 20 C 7.386082 5.359535 5.276006 4.929745 5.473943 21 C 8.379305 6.405330 6.522834 6.142212 6.763200 22 C 9.258767 7.483799 7.588420 7.339772 7.878748 23 C 9.256620 7.670930 7.620009 7.537296 7.927648 24 C 8.367727 6.824739 6.587858 6.593392 6.867903 25 C 7.390099 5.626448 5.332703 5.231833 5.558174 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634225 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125453 5.740512 5.870911 4.948538 5.668870 37 H 8.625066 6.561784 6.816825 6.309122 7.040335 38 H 10.098445 8.346806 8.551275 8.271042 8.857031 39 H 8.614866 7.279933 6.928080 7.069145 7.210622 40 H 6.837005 5.136372 4.614057 4.607225 4.787252 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214628 7.958927 12.719615 9.088174 31 C 4.527882 6.852950 6.606899 11.479990 7.760443 32 H 6.768062 7.946506 7.060664 8.903986 7.156912 33 H 5.721274 7.616407 7.214047 11.287653 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776669 8.662087 13.614940 9.866107 44 H 3.376790 5.133218 5.001449 9.872549 6.121822 45 H 2.554158 3.920923 3.532022 8.118908 4.475616 46 H 2.763857 4.791738 4.182525 8.565534 5.078161 47 H 2.689344 4.480403 4.393033 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021980 7.912648 6.702643 27 C 8.693309 9.599906 9.351901 8.128961 7.045064 28 C 10.076070 10.982813 10.710409 9.465643 8.406340 29 C 10.839058 11.845451 11.699287 10.509175 9.368523 30 C 10.323053 11.429467 11.446220 10.350778 9.121014 31 C 8.969699 10.100022 10.178276 9.135255 7.873622 32 H 7.940016 8.388806 8.111202 7.339614 6.831252 33 H 9.098673 10.063241 10.119465 9.214467 8.156663 34 H 5.101071 5.995400 5.840152 4.722256 3.528108 35 H 6.800793 8.069979 8.397429 7.540839 6.166307 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381832 6.399260 42 H 11.916348 12.911690 12.736610 11.525921 10.407267 43 H 11.054633 12.213250 12.312959 11.263367 10.000964 44 H 7.088634 8.245727 8.555104 7.776985 6.541137 45 H 5.419248 6.517941 6.812288 6.091312 4.901679 46 H 6.433250 7.420243 7.299549 6.144489 4.914645 47 H 6.774069 7.930415 8.086447 7.124089 5.812640 48 H 7.825997 8.928265 8.927689 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418133 7.181268 7.194995 33 H 3.148048 3.671406 4.080006 4.070447 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335442 9.140002 10.509797 11.159169 10.518708 38 H 10.049595 10.624891 12.010009 12.843269 12.381178 39 H 8.134137 8.165343 9.447627 10.583623 10.567289 40 H 5.881403 6.107211 7.446024 8.457270 8.301779 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766477 3.474616 0.000000 36 H 7.850856 8.751711 8.539430 5.213479 5.205135 37 H 9.141931 8.403187 9.278353 5.631122 6.814875 38 H 11.035668 9.149046 10.906041 7.020035 8.938922 39 H 9.429272 7.385820 9.487553 5.010213 8.078591 40 H 7.113807 6.459278 7.565793 2.740119 5.624282 41 H 3.368892 5.262531 4.235291 3.170664 4.520359 42 H 3.389605 7.961202 4.837422 6.929718 6.060475 43 H 2.135752 7.984405 4.096577 6.552621 4.572643 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405782 6.245017 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316278 5.416269 42 H 11.087528 12.242298 13.914813 11.558849 9.475855 43 H 9.723420 11.167099 13.133734 11.532094 9.223462 44 H 6.023884 7.103666 9.055067 8.290372 6.096575 45 H 4.826067 5.525852 7.338632 6.660671 4.587150 46 H 5.803145 6.868302 8.444932 6.372304 4.036961 47 H 5.371108 6.958240 8.858592 7.544065 5.157584 48 H 6.700434 8.105744 9.917378 8.081582 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129083 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598493792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3461. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2600 479. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000069 0.000000567 0.000000279 2 9 0.000000341 0.000001053 0.000000639 3 9 -0.000000303 0.000000477 -0.000000048 4 8 -0.000000063 -0.000000046 -0.000000072 5 7 0.000000539 -0.000000354 0.000000487 6 7 0.000000532 -0.000000383 0.000000250 7 7 0.000001192 -0.000000474 0.000000624 8 7 -0.000000059 -0.000000012 -0.000000175 9 7 -0.000000449 -0.000002040 -0.000001114 10 6 0.000000855 -0.000000589 0.000000193 11 6 0.000000761 -0.000000081 0.000000642 12 6 0.000000478 0.000000243 0.000000349 13 6 -0.000000035 0.000000339 0.000000164 14 6 -0.000000139 0.000000600 0.000000110 15 6 -0.000000571 0.000000837 -0.000000074 16 6 -0.000000271 0.000000377 0.000000098 17 6 -0.000000125 0.000000149 0.000000008 18 6 -0.000000175 -0.000000064 -0.000000162 19 6 -0.000000375 -0.000001705 -0.000000937 20 6 -0.000000191 -0.000000546 -0.000000413 21 6 -0.000000125 -0.000000724 -0.000000310 22 6 -0.000000243 -0.000001097 -0.000000515 23 6 -0.000000267 -0.000001359 -0.000000740 24 6 -0.000000410 -0.000001121 -0.000000774 25 6 -0.000000424 -0.000000694 -0.000000611 26 6 0.000000006 0.000000551 0.000000229 27 6 -0.000000135 0.000000401 0.000000071 28 6 -0.000000197 0.000000670 0.000000078 29 6 -0.000000002 0.000000965 0.000000372 30 6 0.000000137 0.000001116 0.000000571 31 6 0.000000106 0.000000934 0.000000446 32 1 0.000000863 -0.000001037 0.000000245 33 1 0.000000785 0.000000276 0.000000635 34 1 -0.000000121 -0.000000138 -0.000000154 35 1 -0.000000003 0.000000884 0.000000322 36 1 -0.000000045 0.000000140 0.000000003 37 1 0.000000055 -0.000000600 -0.000000187 38 1 -0.000000078 -0.000001263 -0.000000529 39 1 -0.000000571 -0.000001277 -0.000000933 40 1 -0.000000453 -0.000000588 -0.000000567 41 1 -0.000000253 0.000000138 -0.000000114 42 1 -0.000000050 0.000001141 0.000000408 43 1 0.000000251 0.000001399 0.000000718 44 1 0.000000578 0.000000440 0.000000621 45 1 0.000000468 0.000000006 0.000000316 46 1 -0.000000658 0.000000531 -0.000000280 47 1 -0.000000662 0.000000981 -0.000000117 48 1 -0.000000564 0.000000977 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 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 0.000000186 RMS 0.000000038 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.50D-11 DEPred=-1.81D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.32215051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.823283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994763 10.815135 2.800210 3 9 0 2.386991 9.360144 -0.036058 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111825 11.204075 5.090520 6 7 0 2.122454 10.931592 5.940784 7 7 0 2.691264 12.623065 4.552816 8 7 0 -0.489716 7.380873 6.490455 9 7 0 3.765527 4.212402 11.970406 10 6 0 3.042680 11.807292 5.578973 11 6 0 1.467968 12.209510 4.271977 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342843 4.379037 15 6 0 -1.366131 7.118938 3.456152 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183966 7.277347 8.050512 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980428 4.692468 11.260118 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115394 6.360285 10.059253 22 6 0 0.815456 5.786648 10.908692 23 6 0 2.015181 5.282163 10.387290 24 6 0 2.268711 5.360216 9.011604 25 6 0 1.328076 5.933217 8.170886 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719917 0.665793 29 6 0 0.336112 10.505729 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895019 10.438604 2.108456 32 1 0 4.000061 11.862242 6.079881 33 1 0 0.813339 12.606004 3.508324 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142470 36 1 0 -2.733963 7.069989 8.957304 37 1 0 -1.029293 6.766942 10.479605 38 1 0 0.623727 5.734114 11.974936 39 1 0 3.197110 4.969608 8.608867 40 1 0 1.518943 5.987347 7.104958 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481954 0.371106 44 1 0 -0.941528 11.084426 4.839190 45 1 0 -0.251352 10.109631 6.148702 46 1 0 -0.485235 6.498886 3.638140 47 1 0 -2.260586 6.517143 3.635745 48 1 0 -1.365664 7.427282 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879135 5.595349 2.844234 0.000000 6 N 5.931138 5.179599 6.185635 3.081493 1.348542 7 N 7.626781 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375114 9 N 9.342813 12.683435 13.136011 9.004236 10.161616 10 C 7.211565 5.837956 6.160117 4.060433 2.081023 11 C 6.590685 4.012592 5.246205 3.808516 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770204 4.068424 5.337581 19 C 8.183175 11.567611 12.236951 7.970270 9.162785 20 C 3.979680 7.629904 9.467247 4.744795 6.048229 21 C 4.695256 8.721893 10.824805 6.068993 7.046749 22 C 6.069253 9.946381 11.620119 6.954991 7.955342 23 C 6.759237 10.210642 11.198856 6.757183 7.996303 24 C 6.292593 9.301331 9.893109 5.599196 7.131897 25 C 4.977815 7.982390 8.956510 4.461221 6.108794 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675062 32 H 7.998877 6.913074 6.802000 4.783997 3.123128 33 H 6.772056 3.405008 5.057137 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843447 37 H 4.419114 8.734592 11.356710 6.573219 7.301696 38 H 6.765921 10.809665 12.669695 7.977307 8.806468 39 H 7.118197 9.739929 9.729740 5.786010 7.456255 40 H 4.921997 7.361013 7.945023 3.610148 5.606955 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364167 2.554668 4.507664 5.765397 5.434869 44 H 4.146857 2.310684 6.149816 3.359343 2.072134 45 H 3.494252 3.840523 6.765637 2.719266 2.043480 46 H 4.204416 4.648742 5.471399 2.622320 5.176757 47 H 3.462211 4.386515 6.569990 3.940022 5.954566 48 H 4.608829 3.468038 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430680 0.000000 9 N 9.176249 11.265608 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952652 0.000000 11 C 2.201441 1.321496 5.663030 11.335710 2.085602 12 C 2.431676 3.599827 3.369523 10.035445 3.470145 13 C 3.293658 4.409068 2.965408 10.001794 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029072 8.036072 2.305424 7.756025 7.344844 18 C 5.241612 7.365605 1.377539 6.858436 6.547514 19 C 8.243670 10.390663 6.482215 1.162477 9.104944 20 C 5.630080 7.867026 2.461139 5.389752 6.853882 21 C 6.547259 8.798897 3.730689 4.829850 7.727627 22 C 7.270406 9.521156 4.875023 3.508333 8.343536 23 C 7.190200 9.401437 5.085707 2.591207 8.170250 24 C 6.363297 8.532778 4.248313 3.508910 7.344846 25 C 5.530655 7.726757 2.867739 4.831016 6.645498 26 C 4.018181 4.363531 4.421576 11.335376 4.647608 27 C 4.390456 4.473136 5.177654 11.501116 4.770122 28 C 5.474510 5.047085 6.526914 12.814298 5.615487 29 C 6.166176 5.501406 7.202037 13.905312 6.288110 30 C 5.907767 5.408302 6.683562 13.778331 6.195138 31 C 4.902542 4.858826 5.358723 12.559632 5.424322 32 H 2.100207 2.150286 6.356834 9.657812 1.081900 33 H 3.230216 2.148920 6.155733 12.279039 3.145710 34 H 3.253572 5.037689 1.905908 8.155896 4.394444 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898997 8.925763 3.349424 7.712843 8.199071 37 H 6.919444 9.124886 4.072023 5.633690 8.124179 38 H 8.103761 10.335386 5.833618 3.490922 9.145663 39 H 6.619577 8.676567 4.888205 3.492335 7.480509 40 H 5.115182 7.205589 2.520761 5.645366 6.206622 41 H 4.182003 4.544829 4.920312 10.692507 4.576248 42 H 7.113439 6.226757 8.275373 14.906755 7.112737 43 H 6.704645 6.077836 7.445167 14.691803 6.963968 44 H 3.259578 3.955578 4.080087 10.965186 4.116276 45 H 2.520675 4.186071 2.760386 9.208956 3.749306 46 H 5.634811 6.959335 2.985569 9.629312 6.662747 47 H 6.634124 7.914803 3.468628 10.540039 7.738633 48 H 6.076928 6.932234 4.175814 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669370 4.379719 4.263889 3.667466 4.342960 19 C 10.374371 8.959084 8.918762 8.913598 9.256469 20 C 7.386074 5.359536 5.276005 4.929746 5.473946 21 C 8.379322 6.405350 6.522844 6.142216 6.763198 22 C 9.258775 7.483813 7.588428 7.339775 7.878748 23 C 9.256600 7.670927 7.620006 7.537296 7.927654 24 C 8.367681 6.824718 6.587845 6.593390 6.867912 25 C 7.390056 5.626427 5.332689 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619726 3.661323 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396940 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668865 37 H 8.625109 6.561821 6.816845 6.309129 7.040330 38 H 10.098469 8.346830 8.551287 8.271046 8.857028 39 H 8.614797 7.279899 6.928059 7.069141 7.210635 40 H 6.836936 5.136332 4.614030 4.607220 4.787268 41 H 4.018382 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997031 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175740 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983920 8.545633 12.897837 9.538790 30 C 5.869169 8.214631 7.958928 12.719611 9.088174 31 C 4.527883 6.852953 6.606900 11.479987 7.760443 32 H 6.768054 7.946499 7.060649 8.903941 7.156889 33 H 5.721278 7.616423 7.214050 11.287632 8.079032 34 H 2.423391 4.170881 3.155665 7.093390 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776673 8.662089 13.614937 9.866107 44 H 3.376799 5.133234 5.001458 9.872547 6.121828 45 H 2.554159 3.920933 3.532027 8.118906 4.475619 46 H 2.763857 4.791735 4.182527 8.565542 5.078165 47 H 2.689343 4.480396 4.393032 9.430203 5.579032 48 H 3.434341 5.703698 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021977 7.912635 6.702629 27 C 8.693317 9.599912 9.351896 8.128947 7.045049 28 C 10.076077 10.982818 10.710405 9.465628 8.406326 29 C 10.839066 11.845457 11.699284 10.509162 9.368509 30 C 10.323062 11.429474 11.446217 10.350765 9.121001 31 C 8.969709 10.100029 10.178274 9.135243 7.873610 32 H 7.940019 8.388800 8.111163 7.339544 6.831189 33 H 9.098693 10.063254 10.119449 9.214425 8.156625 34 H 5.101079 5.995406 5.840149 4.722243 3.528092 35 H 6.800797 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656835 7.381816 6.399244 42 H 11.916356 12.911696 12.736606 11.525907 10.407254 43 H 11.054644 12.213257 12.312957 11.263355 10.000953 44 H 7.088657 8.245744 8.555104 7.776969 6.541120 45 H 5.419270 6.517958 6.812287 6.091294 4.901659 46 H 6.433249 7.420244 7.299557 6.144502 4.914659 47 H 6.774061 7.930411 8.086453 7.124104 5.812656 48 H 7.825997 8.928266 8.927695 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418153 7.181289 7.195013 33 H 3.148033 3.671380 4.079981 4.070430 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335461 9.140019 10.509814 11.159187 10.518728 38 H 10.049607 10.624902 12.010020 12.843281 12.381191 39 H 8.134115 8.165319 9.447603 10.583600 10.567268 40 H 5.881378 6.107184 7.445999 8.457247 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972416 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850860 8.751705 8.539450 5.213480 5.205135 37 H 9.141951 8.403217 9.278399 5.631138 6.814882 38 H 11.035681 9.149057 10.906069 7.020045 8.938926 39 H 9.429251 7.385722 9.487489 5.010192 8.078585 40 H 7.113785 6.459189 7.565730 2.740086 5.624276 41 H 3.368893 5.262543 4.235261 3.170663 4.520359 42 H 3.389605 7.961226 4.837405 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786429 2.555021 3.024793 46 H 4.246085 7.405779 6.245001 2.639541 3.062179 47 H 4.424391 8.587175 6.821985 3.871032 2.512282 48 H 3.062545 7.870450 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801718 10.082855 7.316253 5.416239 42 H 11.087530 12.242316 13.914824 11.558826 9.475833 43 H 9.723425 11.167119 13.133747 11.532074 9.223442 44 H 6.023902 7.103706 9.055094 8.290343 6.096542 45 H 4.826078 5.525892 7.338659 6.660641 4.587112 46 H 5.803141 6.868297 8.444930 6.372322 4.036983 47 H 5.371100 6.958225 8.858583 7.544087 5.157611 48 H 6.700430 8.105741 9.917377 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601658726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000088 0.000000627 0.000000166 2 9 0.000000303 0.000001066 0.000000640 3 9 -0.000000329 0.000000497 -0.000000045 4 8 -0.000000166 0.000000024 -0.000000092 5 7 0.000000771 0.000000090 0.000000349 6 7 0.000000708 -0.000000667 0.000000283 7 7 0.000000707 -0.000000363 0.000000406 8 7 -0.000000268 0.000000031 -0.000000056 9 7 -0.000000433 -0.000002047 -0.000001102 10 6 0.000000800 -0.000000810 0.000000471 11 6 0.000000781 -0.000000065 0.000000485 12 6 0.000000427 0.000000130 0.000000421 13 6 0.000000107 0.000000319 0.000000156 14 6 -0.000000148 0.000000617 0.000000136 15 6 -0.000000526 0.000000751 -0.000000111 16 6 -0.000000037 0.000000404 0.000000044 17 6 0.000000013 0.000000161 0.000000013 18 6 -0.000000120 -0.000000173 -0.000000165 19 6 -0.000000432 -0.000001704 -0.000000980 20 6 -0.000000228 -0.000000517 -0.000000336 21 6 -0.000000066 -0.000000725 -0.000000376 22 6 -0.000000094 -0.000001116 -0.000000566 23 6 -0.000000376 -0.000001286 -0.000000763 24 6 -0.000000476 -0.000001134 -0.000000747 25 6 -0.000000357 -0.000000778 -0.000000530 26 6 0.000000030 0.000000570 0.000000223 27 6 -0.000000155 0.000000438 0.000000053 28 6 -0.000000138 0.000000604 0.000000161 29 6 -0.000000044 0.000000996 0.000000348 30 6 0.000000129 0.000001135 0.000000515 31 6 0.000000190 0.000000903 0.000000485 32 1 0.000000933 -0.000001016 0.000000276 33 1 0.000000876 0.000000204 0.000000758 34 1 -0.000000176 -0.000000091 -0.000000160 35 1 -0.000000022 0.000000868 0.000000331 36 1 -0.000000020 0.000000118 0.000000055 37 1 0.000000036 -0.000000552 -0.000000188 38 1 -0.000000060 -0.000001250 -0.000000543 39 1 -0.000000595 -0.000001295 -0.000000916 40 1 -0.000000488 -0.000000605 -0.000000578 41 1 -0.000000261 0.000000159 -0.000000141 42 1 -0.000000044 0.000001140 0.000000402 43 1 0.000000243 0.000001401 0.000000721 44 1 0.000000580 0.000000418 0.000000569 45 1 0.000000457 0.000000031 0.000000360 46 1 -0.000000694 0.000000540 -0.000000296 47 1 -0.000000683 0.000000974 -0.000000115 48 1 -0.000000568 0.000000977 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 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 0.000000187 RMS 0.000000036 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= 2.27D-11 DEPred=-8.82D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.09529549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 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0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.057463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976608 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387000 9.360155 -0.036055 4 8 0 1.081039 8.426395 4.479610 5 7 0 1.111818 11.204080 5.090518 6 7 0 2.122456 10.931597 5.940771 7 7 0 2.691238 12.623091 4.552817 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765516 4.212382 11.970406 10 6 0 3.042671 11.807310 5.578962 11 6 0 1.467944 12.209529 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055255 9.193682 4.184244 14 6 0 -1.352893 8.342838 4.379035 15 6 0 -1.366120 7.118931 3.456151 16 6 0 -1.476020 7.894192 5.808473 17 6 0 -2.183962 7.277355 8.050514 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980420 4.692452 11.260118 20 6 0 0.122880 6.437197 8.679385 21 6 0 -0.115379 6.360315 10.059258 22 6 0 0.815469 5.786673 10.908697 23 6 0 2.015176 5.282152 10.387290 24 6 0 2.268692 5.360174 9.011600 25 6 0 1.328061 5.933179 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185380 9.289439 1.978299 28 6 0 1.299923 9.719924 0.665795 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438602 2.108456 32 1 0 4.000056 11.862263 6.079862 33 1 0 0.813305 12.606025 3.508341 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733957 7.070000 8.957307 37 1 0 -1.029264 6.767002 10.479611 38 1 0 0.623751 5.734165 11.974944 39 1 0 3.197078 4.969538 8.608860 40 1 0 1.518915 5.987286 7.104951 41 1 0 1.958308 8.675430 2.423415 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481951 0.371106 44 1 0 -0.941534 11.084418 4.839193 45 1 0 -0.251349 10.109626 6.148703 46 1 0 -0.485224 6.498881 3.638143 47 1 0 -2.260574 6.517135 3.635743 48 1 0 -1.365651 7.427274 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916297 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441363 3.879130 5.595346 2.844238 0.000000 6 N 5.931136 5.179593 6.185617 3.081489 1.348542 7 N 7.626770 5.319678 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375120 9 N 9.342812 12.683438 13.136018 9.004240 10.161635 10 C 7.211561 5.837948 6.160104 4.060438 2.081023 11 C 6.590670 4.012582 5.246216 3.808530 1.344526 12 C 4.083913 3.009996 5.825408 2.419677 1.444818 13 C 4.031220 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712550 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919706 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236957 7.970274 9.162802 20 C 3.979680 7.629903 9.467250 4.744796 6.048235 21 C 4.695256 8.721883 10.824799 6.068984 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955333 23 C 6.759236 10.210644 11.198861 6.757186 7.996317 24 C 6.292591 9.301341 9.893124 5.599211 7.131934 25 C 4.977814 7.982400 8.956524 4.461237 6.108830 26 C 5.260864 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922454 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675057 32 H 7.998876 6.913066 6.801980 4.784000 3.123128 33 H 6.772036 3.404997 5.057165 4.299343 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036868 6.843440 37 H 4.419115 8.734571 11.356696 6.573202 7.301659 38 H 6.765922 10.809652 12.669686 7.977296 8.806447 39 H 7.118195 9.739947 9.729763 5.786034 7.456310 40 H 4.921994 7.361032 7.945047 3.610180 5.607014 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434863 44 H 4.146838 2.310685 6.149818 3.359343 2.072134 45 H 3.494243 3.840526 6.765636 2.719264 2.043480 46 H 4.204422 4.648745 5.471406 2.622319 5.176759 47 H 3.462222 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468042 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442213 6.430692 0.000000 9 N 9.176274 11.265644 7.627330 0.000000 10 C 1.320823 1.357194 5.736022 9.952688 0.000000 11 C 2.201441 1.321495 5.663038 11.335736 2.085602 12 C 2.431677 3.599826 3.369523 10.035451 3.470145 13 C 3.293654 4.409072 2.965409 10.001797 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925360 3.169178 10.357328 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981950 17 C 6.029075 8.036066 2.305424 7.756023 7.344845 18 C 5.241620 7.365610 1.377539 6.858436 6.547523 19 C 8.243694 10.390695 6.482214 1.162477 9.104978 20 C 5.630093 7.867040 2.461139 5.389751 6.853898 21 C 6.547248 8.798884 3.730686 4.829850 7.727618 22 C 7.270402 9.521152 4.875021 3.508333 8.343535 23 C 7.190221 9.401464 5.085707 2.591207 8.170279 24 C 6.363343 8.532834 4.248315 3.508909 7.344904 25 C 5.530700 7.726808 2.867742 4.831016 6.645551 26 C 4.018171 4.363532 4.421577 11.335381 4.647601 27 C 4.390442 4.473141 5.177656 11.501122 4.770113 28 C 5.474493 5.047086 6.526915 12.814304 5.615475 29 C 6.166161 5.501401 7.202038 13.905317 6.288096 30 C 5.907755 5.408293 6.683563 13.778335 6.195125 31 C 4.902533 4.858819 5.358723 12.559635 5.424312 32 H 2.100207 2.150286 6.356849 9.657857 1.081900 33 H 3.230217 2.148920 6.155739 12.279061 3.145710 34 H 3.253575 5.037704 1.905909 8.155899 4.394454 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898998 8.925755 3.349423 7.712840 8.199071 37 H 6.919413 9.124846 4.072018 5.633691 8.124145 38 H 8.103744 10.335365 5.833615 3.490922 9.145647 39 H 6.619642 8.676649 4.888209 3.492334 7.480592 40 H 5.115251 7.205667 2.520767 5.645366 6.206702 41 H 4.181988 4.544840 4.920315 10.692513 4.576242 42 H 7.113423 6.226751 8.275375 14.906760 7.112722 43 H 6.704634 6.077824 7.445167 14.691808 6.963954 44 H 3.259580 3.955574 4.080084 10.965190 4.116275 45 H 2.520680 4.186070 2.760386 9.208959 3.749307 46 H 5.634808 6.959345 2.985565 9.629303 6.662750 47 H 6.634123 7.914807 3.468625 10.540031 7.738635 48 H 6.076922 6.932238 4.175811 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206945 4.782683 4.811626 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374394 8.959089 8.918766 8.913598 9.256463 20 C 7.386082 5.359535 5.276006 4.929745 5.473943 21 C 8.379305 6.405331 6.522834 6.142212 6.763199 22 C 9.258767 7.483800 7.588421 7.339772 7.878748 23 C 9.256619 7.670930 7.620009 7.537296 7.927648 24 C 8.367725 6.824738 6.587858 6.593392 6.867903 25 C 7.390097 5.626448 5.332703 5.231832 5.558174 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130593 4.456936 5.211549 6.628215 7.627510 33 H 1.081162 2.855929 3.585432 4.860585 5.904305 34 H 4.396953 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125453 5.740513 5.870912 4.948538 5.668870 37 H 8.625068 6.561786 6.816826 6.309123 7.040335 38 H 10.098445 8.346807 8.551275 8.271042 8.857030 39 H 8.614863 7.279932 6.928079 7.069145 7.210622 40 H 6.837002 5.136371 4.614056 4.607225 4.787252 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538791 30 C 5.869168 8.214628 7.958927 12.719615 9.088174 31 C 4.527882 6.852950 6.606899 11.479990 7.760443 32 H 6.768061 7.946504 7.060663 8.903983 7.156910 33 H 5.721275 7.616408 7.214048 11.287651 8.079036 34 H 2.423391 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746596 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776669 8.662087 13.614940 9.866107 44 H 3.376791 5.133219 5.001450 9.872549 6.121823 45 H 2.554158 3.920923 3.532022 8.118908 4.475616 46 H 2.763857 4.791738 4.182525 8.565534 5.078161 47 H 2.689344 4.480403 4.393032 9.430195 5.579030 48 H 3.434342 5.703702 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021980 7.912648 6.702642 27 C 8.693310 9.599906 9.351901 8.128961 7.045063 28 C 10.076070 10.982813 10.710409 9.465642 8.406340 29 C 10.839058 11.845451 11.699287 10.509175 9.368522 30 C 10.323053 11.429468 11.446220 10.350777 9.121013 31 C 8.969700 10.100022 10.178276 9.135255 7.873621 32 H 7.940014 8.388804 8.111199 7.339610 6.831249 33 H 9.098673 10.063242 10.119464 9.214465 8.156662 34 H 5.101071 5.995400 5.840152 4.722256 3.528108 35 H 6.800793 8.069979 8.397429 7.540839 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381831 6.399260 42 H 11.916348 12.911690 12.736610 11.525920 10.407266 43 H 11.054634 12.213250 12.312959 11.263367 10.000964 44 H 7.088635 8.245728 8.555104 7.776985 6.541136 45 H 5.419249 6.517941 6.812288 6.091312 4.901678 46 H 6.433250 7.420242 7.299550 6.144489 4.914646 47 H 6.774068 7.930414 8.086447 7.124089 5.812641 48 H 7.825997 8.928265 8.927689 7.816097 6.534630 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600415 6.418135 7.181270 7.194997 33 H 3.148047 3.671405 4.080005 4.070446 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335443 9.140003 10.509798 11.159170 10.518709 38 H 10.049595 10.624891 12.010009 12.843269 12.381179 39 H 8.134136 8.165342 9.447626 10.583622 10.567288 40 H 5.881402 6.107210 7.446023 8.457269 8.301778 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732516 5.438065 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923792 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972431 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751709 8.539431 5.213479 5.205135 37 H 9.141932 8.403187 9.278355 5.631122 6.814875 38 H 11.035668 9.149045 10.906042 7.020035 8.938922 39 H 9.429271 7.385815 9.487550 5.010212 8.078591 40 H 7.113806 6.459274 7.565791 2.740118 5.624282 41 H 3.368892 5.262532 4.235289 3.170664 4.520359 42 H 3.389605 7.961205 4.837421 6.929718 6.060475 43 H 2.135752 7.984407 4.096577 6.552621 4.572643 44 H 2.806451 5.153990 2.676923 3.641784 2.556999 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405781 6.245016 2.639537 3.062179 47 H 4.424393 8.587177 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725249 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316277 5.416268 42 H 11.087528 12.242299 13.914813 11.558848 9.475855 43 H 9.723420 11.167100 13.133734 11.532094 9.223461 44 H 6.023885 7.103667 9.055068 8.290371 6.096574 45 H 4.826067 5.525853 7.338634 6.660671 4.587149 46 H 5.803145 6.868301 8.444932 6.372305 4.036962 47 H 5.371108 6.958239 8.858592 7.544065 5.157585 48 H 6.700434 8.105744 9.917378 8.081582 5.697141 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490526 6.393232 6.056355 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903900 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598747894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000043 0.000000567 0.000000263 2 9 0.000000334 0.000001062 0.000000638 3 9 -0.000000309 0.000000479 -0.000000048 4 8 -0.000000087 -0.000000035 -0.000000079 5 7 0.000000570 -0.000000324 0.000000510 6 7 0.000000518 -0.000000364 0.000000187 7 7 0.000001174 -0.000000406 0.000000554 8 7 -0.000000119 0.000000006 -0.000000187 9 7 -0.000000410 -0.000002061 -0.000001080 10 6 0.000000840 -0.000000671 0.000000288 11 6 0.000000753 -0.000000142 0.000000658 12 6 0.000000496 0.000000236 0.000000367 13 6 -0.000000009 0.000000360 0.000000166 14 6 -0.000000149 0.000000608 0.000000111 15 6 -0.000000554 0.000000822 -0.000000073 16 6 -0.000000203 0.000000366 0.000000094 17 6 -0.000000129 0.000000146 0.000000026 18 6 -0.000000175 -0.000000054 -0.000000199 19 6 -0.000000611 -0.000001569 -0.000001150 20 6 -0.000000198 -0.000000543 -0.000000399 21 6 -0.000000102 -0.000000749 -0.000000252 22 6 -0.000000065 -0.000001176 -0.000000578 23 6 -0.000000211 -0.000001387 -0.000000675 24 6 -0.000000440 -0.000001132 -0.000000595 25 6 -0.000000350 -0.000000733 -0.000000593 26 6 0.000000009 0.000000546 0.000000237 27 6 -0.000000142 0.000000405 0.000000071 28 6 -0.000000186 0.000000657 0.000000086 29 6 -0.000000010 0.000000972 0.000000368 30 6 0.000000133 0.000001119 0.000000565 31 6 0.000000117 0.000000928 0.000000446 32 1 0.000000872 -0.000001021 0.000000238 33 1 0.000000798 0.000000272 0.000000636 34 1 -0.000000113 -0.000000142 -0.000000151 35 1 -0.000000008 0.000000879 0.000000325 36 1 -0.000000041 0.000000133 0.000000014 37 1 0.000000029 -0.000000597 -0.000000193 38 1 -0.000000097 -0.000001264 -0.000000563 39 1 -0.000000596 -0.000001246 -0.000000937 40 1 -0.000000460 -0.000000569 -0.000000584 41 1 -0.000000250 0.000000137 -0.000000118 42 1 -0.000000048 0.000001139 0.000000409 43 1 0.000000252 0.000001399 0.000000720 44 1 0.000000573 0.000000439 0.000000613 45 1 0.000000462 0.000000013 0.000000313 46 1 -0.000000668 0.000000534 -0.000000284 47 1 -0.000000669 0.000000979 -0.000000116 48 1 -0.000000565 0.000000980 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 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 0.000000272 RMS 0.000000049 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= -2.09D-11 DEPred=-8.06D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.66173413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.940967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964493 7.976599 6.695387 2 9 0 -1.994763 10.815139 2.800211 3 9 0 2.386985 9.360137 -0.036062 4 8 0 1.081033 8.426395 4.479609 5 7 0 1.111830 11.204073 5.090520 6 7 0 2.122454 10.931590 5.940789 7 7 0 2.691276 12.623052 4.552814 8 7 0 -0.489717 7.380877 6.490456 9 7 0 3.765530 4.212410 11.970406 10 6 0 3.042685 11.807284 5.578977 11 6 0 1.467980 12.209502 4.271973 12 6 0 -0.110351 10.433933 5.116187 13 6 0 -0.055259 9.193685 4.184244 14 6 0 -1.352900 8.342847 4.379039 15 6 0 -1.366136 7.118942 3.456153 16 6 0 -1.476025 7.894198 5.808476 17 6 0 -2.183968 7.277344 8.050512 18 6 0 -0.864692 7.031797 7.769187 19 6 0 2.980431 4.692474 11.260118 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115403 6.360267 10.059251 22 6 0 0.815448 5.786631 10.908690 23 6 0 2.015183 5.282167 10.387290 24 6 0 2.268721 5.360240 9.011607 25 6 0 1.328086 5.933238 8.170889 26 6 0 0.068974 9.646647 2.734863 27 6 0 1.185370 9.289431 1.978295 28 6 0 1.299912 9.719913 0.665791 29 6 0 0.336108 10.505726 0.054413 30 6 0 -0.782377 10.869072 0.796878 31 6 0 -0.895020 10.438606 2.108456 32 1 0 4.000065 11.862233 6.079888 33 1 0 0.813355 12.605995 3.508315 34 1 0 0.898006 7.979859 5.329453 35 1 0 -2.211516 8.977307 4.142472 36 1 0 -2.733966 7.069983 8.957303 37 1 0 -1.029311 6.766906 10.479601 38 1 0 0.623711 5.734082 11.974931 39 1 0 3.197128 4.969648 8.608872 40 1 0 1.518959 5.987383 7.104963 41 1 0 1.958296 8.675419 2.423411 42 1 0 0.459676 10.823439 -0.974744 43 1 0 -1.569167 11.481956 0.371106 44 1 0 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6.333834 9.519680 4.973118 5.919716 18 C 2.540641 6.346767 8.770204 4.068424 5.337582 19 C 8.183175 11.567610 12.236949 7.970268 9.162779 20 C 3.979681 7.629904 9.467246 4.744795 6.048227 21 C 4.695255 8.721900 10.824810 6.068999 7.046761 22 C 6.069253 9.946387 11.620123 6.954996 7.955351 23 C 6.759237 10.210642 11.198855 6.757182 7.996299 24 C 6.292594 9.301326 9.893102 5.599189 7.131879 25 C 4.977817 7.982384 8.956503 4.461213 6.108775 26 C 5.260869 2.372478 3.623988 2.357417 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143132 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602155 1.352677 4.066154 3.684582 3.675064 32 H 7.998878 6.913078 6.802010 4.783996 3.123128 33 H 6.772065 3.405011 5.057125 4.299315 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240118 35 H 2.843548 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244473 10.599507 6.036871 6.843452 37 H 4.419113 8.734604 11.356720 6.573231 7.301720 38 H 6.765920 10.809673 12.669703 7.977315 8.806485 39 H 7.118198 9.739920 9.729728 5.785998 7.456227 40 H 4.921999 7.361003 7.945009 3.610131 5.606923 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364170 2.554668 4.507664 5.765397 5.434872 44 H 4.146866 2.310684 6.149815 3.359343 2.072135 45 H 3.494258 3.840521 6.765638 2.719267 2.043479 46 H 4.204413 4.648741 5.471396 2.622320 5.176755 47 H 3.462206 4.386515 6.569988 3.940023 5.954565 48 H 4.608826 3.468037 4.877588 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176239 11.265594 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952638 0.000000 11 C 2.201441 1.321496 5.663026 11.335700 2.085602 12 C 2.431676 3.599827 3.369523 10.035443 3.470145 13 C 3.293660 4.409066 2.965408 10.001792 4.286425 14 C 4.606381 5.891157 2.475592 10.044287 5.723928 15 C 5.734105 6.925352 3.169183 10.357337 6.776772 16 C 4.710871 6.426909 1.304377 8.888129 5.981944 17 C 6.029073 8.036075 2.305424 7.756025 7.344845 18 C 5.241609 7.365603 1.377540 6.858436 6.547511 19 C 8.243661 10.390650 6.482214 1.162477 9.104931 20 C 5.630076 7.867022 2.461140 5.389752 6.853876 21 C 6.547269 8.798908 3.730690 4.829849 7.727637 22 C 7.270413 9.521164 4.875024 3.508333 8.343542 23 C 7.190192 9.401427 5.085708 2.591206 8.170239 24 C 6.363275 8.532751 4.248312 3.508909 7.344818 25 C 5.530632 7.726731 2.867737 4.831016 6.645471 26 C 4.018186 4.363531 4.421576 11.335375 4.647611 27 C 4.390464 4.473134 5.177653 11.501115 4.770127 28 C 5.474518 5.047084 6.526913 12.814296 5.615494 29 C 6.166183 5.501409 7.202036 13.905311 6.288117 30 C 5.907773 5.408306 6.683562 13.778329 6.195145 31 C 4.902547 4.858829 5.358722 12.559630 5.424327 32 H 2.100207 2.150286 6.356827 9.657795 1.081900 33 H 3.230216 2.148920 6.155730 12.279030 3.145710 34 H 3.253571 5.037682 1.905907 8.155895 4.394439 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898998 8.925769 3.349424 7.712844 8.199073 37 H 6.919467 9.124912 4.072026 5.633689 8.124203 38 H 8.103776 10.335404 5.833620 3.490921 9.145680 39 H 6.619543 8.676525 4.888203 3.492335 7.480467 40 H 5.115144 7.205547 2.520758 5.645365 6.206579 41 H 4.182010 4.544824 4.920311 10.692505 4.576251 42 H 7.113447 6.226760 8.275373 14.906753 7.112745 43 H 6.704650 6.077842 7.445167 14.691802 6.963974 44 H 3.259577 3.955579 4.080089 10.965185 4.116276 45 H 2.520673 4.186071 2.760386 9.208955 3.749304 46 H 5.634812 6.959330 2.985572 9.629315 6.662745 47 H 6.634124 7.914801 3.468629 10.540042 7.738632 48 H 6.076931 6.932232 4.175815 11.318474 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503243 2.479218 17 C 7.206960 4.782698 4.811631 3.912248 4.669269 18 C 6.669370 4.379722 4.263890 3.667466 4.342960 19 C 10.374362 8.959082 8.918761 8.913598 9.256471 20 C 7.386072 5.359538 5.276006 4.929746 5.473946 21 C 8.379335 6.405362 6.522851 6.142218 6.763196 22 C 9.258784 7.483823 7.588433 7.339777 7.878748 23 C 9.256593 7.670926 7.620006 7.537296 7.927656 24 C 8.367659 6.824708 6.587839 6.593389 6.867917 25 C 7.390035 5.626416 5.332682 5.231829 5.558188 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582617 2.532694 3.619725 3.661321 28 C 4.385299 4.722785 3.806957 4.766753 4.653922 29 C 4.687408 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634220 31 C 3.660690 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855930 3.585418 4.860581 5.904291 34 H 4.396933 2.661719 1.921873 2.470148 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125473 5.740529 5.870917 4.948538 5.668862 37 H 8.625135 6.561842 6.816858 6.309133 7.040327 38 H 10.098486 8.346844 8.551296 8.271048 8.857026 39 H 8.614763 7.279881 6.928048 7.069139 7.210642 40 H 6.836900 5.136310 4.614015 4.607217 4.787276 41 H 4.018375 3.823966 2.724617 3.859936 3.813269 42 H 5.519591 6.129934 5.434742 6.172662 6.057205 43 H 4.997034 5.073686 4.697672 5.095518 5.347394 44 H 2.719049 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068601 4.220158 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862957 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716594 1.401809 26 C 3.860725 6.240631 5.749225 10.281069 6.755798 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846478 8.739526 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214632 7.958929 12.719610 9.088174 31 C 4.527884 6.852955 6.606901 11.479986 7.760443 32 H 6.768052 7.946498 7.060645 8.903925 7.156881 33 H 5.721279 7.616431 7.214052 11.287624 8.079032 34 H 2.423391 4.170882 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939254 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066142 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779782 4.033576 2.685849 4.591078 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893156 42 H 7.638028 10.050815 9.622205 13.915271 10.609182 43 H 6.515035 8.776675 8.662090 13.614936 9.866108 44 H 3.376802 5.133242 5.001463 9.872546 6.121831 45 H 2.554160 3.920938 3.532031 8.118905 4.475621 46 H 2.763857 4.791733 4.182527 8.565545 5.078166 47 H 2.689342 4.480392 4.393030 9.430205 5.579032 48 H 3.434341 5.703696 5.399234 10.233821 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030003 9.070193 9.021977 7.912629 6.702623 27 C 8.693323 9.599916 9.351896 8.128940 7.045042 28 C 10.076083 10.982823 10.710404 9.465622 8.406319 29 C 10.839072 11.845461 11.699283 10.509156 9.368503 30 C 10.323069 11.429480 11.446217 10.350759 9.120996 31 C 8.969716 10.100034 10.178273 9.135237 7.873604 32 H 7.940028 8.388805 8.111149 7.339512 6.831159 33 H 9.098707 10.063263 10.119444 9.214406 8.156606 34 H 5.101084 5.995410 5.840149 4.722236 3.528084 35 H 6.800799 8.069983 8.397428 7.540834 6.166302 36 H 2.928286 4.248911 5.272150 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244162 9.036103 8.656834 7.381809 6.399236 42 H 11.916361 12.911700 12.736606 11.525901 10.407248 43 H 11.054650 12.213263 12.312956 11.263350 10.000948 44 H 7.088671 8.245755 8.555105 7.776960 6.541112 45 H 5.419284 6.517968 6.812287 6.091284 4.901648 46 H 6.433248 7.420243 7.299560 6.144508 4.914665 47 H 6.774056 7.930407 8.086455 7.124112 5.812663 48 H 7.825996 8.928266 8.927697 7.816111 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617071 5.600435 6.418162 7.181298 7.195020 33 H 3.148026 3.671369 4.079969 4.070422 3.593766 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335473 9.140030 10.509824 11.159198 10.518739 38 H 10.049615 10.624909 12.010027 12.843289 12.381199 39 H 8.134104 8.165307 9.447591 10.583589 10.567257 40 H 5.881364 6.107170 7.445986 8.457235 8.301746 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651458 4.732507 5.438056 5.221069 47 H 4.004027 4.723066 5.635205 5.956305 5.402180 48 H 2.662843 3.187457 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462263 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025808 4.972408 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850862 8.751705 8.539460 5.213481 5.205135 37 H 9.141963 8.403240 9.278426 5.631148 6.814887 38 H 11.035689 9.149073 10.906087 7.020052 8.938928 39 H 9.429241 7.385675 9.487457 5.010181 8.078582 40 H 7.113773 6.459143 7.565697 2.740069 5.624273 41 H 3.368893 5.262549 4.235249 3.170663 4.520358 42 H 3.389605 7.961236 4.837397 6.929718 6.060476 43 H 2.135752 7.984431 4.096579 6.552621 4.572645 44 H 2.806449 5.153990 2.676935 3.641785 2.557002 45 H 4.104402 4.599009 3.786430 2.555022 3.024791 46 H 4.246083 7.405779 6.244994 2.639543 3.062179 47 H 4.424391 8.587175 6.821982 3.871033 2.512282 48 H 3.062544 7.870452 5.725232 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301642 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801728 10.082863 7.316240 5.416224 42 H 11.087530 12.242327 13.914832 11.558815 9.475821 43 H 9.723427 11.167131 13.133755 11.532064 9.223431 44 H 6.023911 7.103730 9.055110 8.290327 6.096524 45 H 4.826084 5.525915 7.338675 6.660624 4.587090 46 H 5.803138 6.868293 8.444928 6.372331 4.036994 47 H 5.371094 6.958215 8.858576 7.544098 5.157626 48 H 6.700427 8.105739 9.917376 8.081600 5.697160 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529429 0.000000 45 H 4.562598 7.194342 6.082804 1.772396 0.000000 46 H 3.490518 6.393222 6.056349 4.762133 4.403988 47 H 4.891513 6.870272 5.982079 4.903904 4.822648 48 H 3.550610 5.129078 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602599596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000023 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000100 0.000000630 0.000000152 2 9 0.000000280 0.000001073 0.000000647 3 9 -0.000000338 0.000000504 -0.000000042 4 8 -0.000000161 0.000000025 -0.000000115 5 7 0.000000664 0.000000113 0.000000289 6 7 0.000000836 -0.000000732 0.000000353 7 7 0.000000631 -0.000000438 0.000000480 8 7 -0.000000307 0.000000064 -0.000000105 9 7 -0.000000467 -0.000002022 -0.000001134 10 6 0.000000815 -0.000000727 0.000000411 11 6 0.000000911 0.000000028 0.000000455 12 6 0.000000359 0.000000074 0.000000432 13 6 0.000000111 0.000000298 0.000000147 14 6 -0.000000154 0.000000649 0.000000166 15 6 -0.000000517 0.000000735 -0.000000113 16 6 0.000000038 0.000000393 0.000000007 17 6 -0.000000003 0.000000171 0.000000014 18 6 -0.000000129 -0.000000212 -0.000000089 19 6 -0.000000266 -0.000001817 -0.000000829 20 6 -0.000000226 -0.000000523 -0.000000293 21 6 -0.000000101 -0.000000701 -0.000000430 22 6 -0.000000183 -0.000001071 -0.000000542 23 6 -0.000000416 -0.000001265 -0.000000769 24 6 -0.000000469 -0.000001126 -0.000000882 25 6 -0.000000374 -0.000000769 -0.000000549 26 6 0.000000030 0.000000580 0.000000226 27 6 -0.000000153 0.000000447 0.000000039 28 6 -0.000000130 0.000000591 0.000000187 29 6 -0.000000050 0.000001002 0.000000346 30 6 0.000000141 0.000001137 0.000000482 31 6 0.000000215 0.000000892 0.000000502 32 1 0.000000898 -0.000001025 0.000000264 33 1 0.000000860 0.000000187 0.000000764 34 1 -0.000000185 -0.000000086 -0.000000152 35 1 -0.000000022 0.000000862 0.000000331 36 1 0.000000006 0.000000118 0.000000057 37 1 0.000000055 -0.000000542 -0.000000192 38 1 -0.000000049 -0.000001245 -0.000000517 39 1 -0.000000577 -0.000001316 -0.000000914 40 1 -0.000000500 -0.000000612 -0.000000576 41 1 -0.000000255 0.000000162 -0.000000145 42 1 -0.000000043 0.000001139 0.000000405 43 1 0.000000238 0.000001401 0.000000725 44 1 0.000000583 0.000000425 0.000000546 45 1 0.000000458 0.000000033 0.000000391 46 1 -0.000000700 0.000000539 -0.000000299 47 1 -0.000000686 0.000000976 -0.000000114 48 1 -0.000000568 0.000000979 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 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 0.000000234 RMS 0.000000052 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= -1.18D-11 DEPred=-1.94D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.37629467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 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0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.242638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976609 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111817 11.204081 5.090518 6 7 0 2.122457 10.931598 5.940768 7 7 0 2.691235 12.623095 4.552816 8 7 0 -0.489713 7.380867 6.490454 9 7 0 3.765514 4.212378 11.970406 10 6 0 3.042670 11.807313 5.578959 11 6 0 1.467941 12.209531 4.271984 12 6 0 -0.110354 10.433927 5.116190 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366119 7.118930 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277356 8.050515 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980418 4.692449 11.260118 20 6 0 0.122880 6.437196 8.679386 21 6 0 -0.115377 6.360318 10.059259 22 6 0 0.815470 5.786675 10.908697 23 6 0 2.015175 5.282150 10.387291 24 6 0 2.268690 5.360169 9.011600 25 6 0 1.328059 5.933175 8.170882 26 6 0 0.068981 9.646647 2.734865 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895016 10.438601 2.108456 32 1 0 4.000056 11.862267 6.079858 33 1 0 0.813300 12.606028 3.508343 34 1 0 0.898013 7.979856 5.329453 35 1 0 -2.211510 8.977293 4.142464 36 1 0 -2.733956 7.070001 8.957308 37 1 0 -1.029261 6.767008 10.479612 38 1 0 0.623753 5.734169 11.974945 39 1 0 3.197074 4.969530 8.608859 40 1 0 1.518912 5.987280 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459686 10.823448 -0.974739 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941535 11.084416 4.839194 45 1 0 -0.251348 10.109626 6.148704 46 1 0 -0.485222 6.498880 3.638143 47 1 0 -2.260573 6.517134 3.635743 48 1 0 -1.365649 7.427273 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879129 5.595345 2.844239 0.000000 6 N 5.931137 5.179592 6.185613 3.081489 1.348542 7 N 7.626769 5.319676 5.638888 4.495595 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683438 13.136019 9.004241 10.161638 10 C 7.211561 5.837946 6.160102 4.060439 2.081023 11 C 6.590669 4.012580 5.246218 3.808533 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957282 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337583 19 C 8.183174 11.567614 12.236958 7.970275 9.162805 20 C 3.979680 7.629903 9.467250 4.744797 6.048236 21 C 4.695256 8.721882 10.824799 6.068984 7.046732 22 C 6.069254 9.946373 11.620115 6.954984 7.955333 23 C 6.759236 10.210644 11.198862 6.757187 7.996320 24 C 6.292591 9.301343 9.893126 5.599212 7.131939 25 C 4.977814 7.982401 8.956526 4.461238 6.108834 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143123 30 C 6.922453 2.342249 3.607704 4.795986 4.704840 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998877 6.913064 6.801976 4.784001 3.123128 33 H 6.772033 3.404995 5.057170 4.299346 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240129 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734569 11.356694 6.573200 7.301656 38 H 6.765922 10.809650 12.669685 7.977295 8.806446 39 H 7.118195 9.739949 9.729766 5.786036 7.456317 40 H 4.921993 7.361034 7.945050 3.610184 5.607021 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112078 43 H 7.364161 2.554668 4.507664 5.765398 5.434861 44 H 4.146836 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840527 6.765635 2.719264 2.043480 46 H 4.204422 4.648746 5.471407 2.622319 5.176760 47 H 3.462223 4.386516 6.569994 3.940022 5.954567 48 H 4.608835 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442216 6.430694 0.000000 9 N 9.176279 11.265650 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952695 0.000000 11 C 2.201442 1.321495 5.663039 11.335740 2.085602 12 C 2.431677 3.599826 3.369523 10.035452 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925361 3.169178 10.357327 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029076 8.036066 2.305424 7.756023 7.344847 18 C 5.241622 7.365612 1.377539 6.858435 6.547526 19 C 8.243699 10.390702 6.482214 1.162477 9.104984 20 C 5.630096 7.867043 2.461140 5.389751 6.853902 21 C 6.547249 8.798884 3.730686 4.829850 7.727619 22 C 7.270404 9.521153 4.875021 3.508333 8.343537 23 C 7.190225 9.401470 5.085707 2.591207 8.170285 24 C 6.363349 8.532842 4.248315 3.508909 7.344912 25 C 5.530706 7.726816 2.867742 4.831016 6.645559 26 C 4.018169 4.363531 4.421578 11.335381 4.647599 27 C 4.390439 4.473142 5.177656 11.501123 4.770111 28 C 5.474490 5.047086 6.526916 12.814305 5.615472 29 C 6.166158 5.501400 7.202038 13.905318 6.288093 30 C 5.907752 5.408291 6.683563 13.778336 6.195122 31 C 4.902531 4.858818 5.358723 12.559636 5.424310 32 H 2.100207 2.150286 6.356851 9.657866 1.081900 33 H 3.230217 2.148920 6.155740 12.279065 3.145710 34 H 3.253576 5.037707 1.905909 8.155900 4.394456 35 H 5.082960 6.123493 3.320575 10.941019 6.138318 36 H 6.899000 8.925755 3.349423 7.712839 8.199072 37 H 6.919411 9.124843 4.072017 5.633691 8.124143 38 H 8.103744 10.335365 5.833615 3.490922 9.145648 39 H 6.619651 8.676660 4.888209 3.492334 7.480603 40 H 5.115259 7.205677 2.520767 5.645366 6.206712 41 H 4.181985 4.544841 4.920316 10.692514 4.576241 42 H 7.113420 6.226750 8.275375 14.906761 7.112718 43 H 6.704632 6.077821 7.445167 14.691808 6.963951 44 H 3.259580 3.955573 4.080083 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208959 3.749308 46 H 5.634808 6.959347 2.985564 9.629302 6.662751 47 H 6.634123 7.914808 3.468624 10.540030 7.738635 48 H 6.076921 6.932238 4.175810 11.318463 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782682 4.811626 3.912249 4.669276 18 C 6.669372 4.379715 4.263888 3.667465 4.342960 19 C 10.374398 8.959090 8.918766 8.913598 9.256462 20 C 7.386084 5.359535 5.276006 4.929745 5.473943 21 C 8.379304 6.405329 6.522833 6.142212 6.763200 22 C 9.258767 7.483799 7.588420 7.339772 7.878748 23 C 9.256622 7.670931 7.620009 7.537296 7.927648 24 C 8.367731 6.824741 6.587859 6.593392 6.867902 25 C 7.390103 5.626450 5.332704 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634226 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585434 4.860585 5.904306 34 H 4.396956 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625064 6.561782 6.816824 6.309122 7.040335 38 H 10.098444 8.346805 8.551274 8.271041 8.857031 39 H 8.614872 7.279935 6.928082 7.069145 7.210621 40 H 6.837011 5.136375 4.614058 4.607226 4.787251 41 H 4.018399 3.823965 2.724617 3.859938 3.813274 42 H 5.519593 6.129934 5.434742 6.172663 6.057211 43 H 4.997022 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068619 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755798 27 C 4.868265 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479990 7.760443 32 H 6.768062 7.946506 7.060666 8.903991 7.156915 33 H 5.721274 7.616406 7.214048 11.287655 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133217 5.001448 9.872549 6.121822 45 H 2.554158 3.920922 3.532022 8.118909 4.475616 46 H 2.763857 4.791739 4.182525 8.565533 5.078161 47 H 2.689344 4.480404 4.393032 9.430194 5.579030 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070181 9.021981 7.912649 6.702644 27 C 8.693309 9.599906 9.351901 8.128963 7.045065 28 C 10.076069 10.982813 10.710410 9.465644 8.406341 29 C 10.839058 11.845450 11.699288 10.509176 9.368524 30 C 10.323053 11.429467 11.446220 10.350779 9.121015 31 C 8.969699 10.100021 10.178276 9.135256 7.873623 32 H 7.940017 8.388808 8.111206 7.339620 6.831258 33 H 9.098672 10.063241 10.119467 9.214470 8.156667 34 H 5.101070 5.995400 5.840153 4.722257 3.528109 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244151 9.036094 8.656841 7.381833 6.399262 42 H 11.916348 12.911690 12.736611 11.525922 10.407268 43 H 11.054633 12.213250 12.312959 11.263368 10.000965 44 H 7.088633 8.245726 8.555104 7.776986 6.541138 45 H 5.419247 6.517940 6.812288 6.091314 4.901681 46 H 6.433250 7.420242 7.299549 6.144487 4.914644 47 H 6.774069 7.930415 8.086446 7.124088 5.812639 48 H 7.825997 8.928265 8.927689 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617055 5.600413 6.418132 7.181266 7.194994 33 H 3.148049 3.671408 4.080009 4.070448 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335441 9.140001 10.509796 11.159168 10.518707 38 H 10.049594 10.624890 12.010008 12.843269 12.381178 39 H 8.134139 8.165345 9.447628 10.583625 10.567290 40 H 5.881405 6.107213 7.446026 8.457272 8.301781 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986117 4.051175 45 H 3.459951 4.486554 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732517 5.438066 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462244 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025823 4.972433 0.000000 35 H 2.829447 7.117593 4.766477 3.474616 0.000000 36 H 7.850856 8.751711 8.539428 5.213479 5.205135 37 H 9.141930 8.403186 9.278350 5.631121 6.814875 38 H 11.035667 9.149047 10.906040 7.020034 8.938922 39 H 9.429273 7.385828 9.487558 5.010215 8.078591 40 H 7.113808 6.459285 7.565798 2.740121 5.624283 41 H 3.368892 5.262530 4.235293 3.170664 4.520359 42 H 3.389605 7.961200 4.837423 6.929718 6.060475 43 H 2.135752 7.984404 4.096576 6.552621 4.572642 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024799 46 H 4.246089 7.405782 6.245019 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801702 10.082845 7.316280 5.416271 42 H 11.087528 12.242297 13.914812 11.558850 9.475857 43 H 9.723420 11.167098 13.133733 11.532096 9.223463 44 H 6.023883 7.103663 9.055065 8.290374 6.096577 45 H 4.826066 5.525849 7.338631 6.660674 4.587153 46 H 5.803145 6.868302 8.444932 6.372303 4.036959 47 H 5.371109 6.958241 8.858592 7.544063 5.157582 48 H 6.700435 8.105744 9.917377 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490527 6.393233 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903899 4.822650 48 H 3.550611 5.129084 4.542026 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598099756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2039 60. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000087 0.000000558 0.000000289 2 9 0.000000343 0.000001054 0.000000638 3 9 -0.000000303 0.000000476 -0.000000047 4 8 -0.000000053 -0.000000050 -0.000000071 5 7 0.000000508 -0.000000398 0.000000502 6 7 0.000000516 -0.000000357 0.000000239 7 7 0.000001235 -0.000000479 0.000000643 8 7 -0.000000042 -0.000000030 -0.000000198 9 7 -0.000000442 -0.000002044 -0.000001108 10 6 0.000000863 -0.000000566 0.000000170 11 6 0.000000770 -0.000000089 0.000000662 12 6 0.000000486 0.000000255 0.000000341 13 6 -0.000000046 0.000000343 0.000000165 14 6 -0.000000144 0.000000598 0.000000108 15 6 -0.000000574 0.000000846 -0.000000067 16 6 -0.000000299 0.000000384 0.000000094 17 6 -0.000000146 0.000000145 0.000000005 18 6 -0.000000183 -0.000000037 -0.000000156 19 6 -0.000000461 -0.000001651 -0.000001016 20 6 -0.000000187 -0.000000546 -0.000000423 21 6 -0.000000114 -0.000000735 -0.000000284 22 6 -0.000000167 -0.000001135 -0.000000541 23 6 -0.000000254 -0.000001366 -0.000000734 24 6 -0.000000420 -0.000001128 -0.000000680 25 6 -0.000000407 -0.000000702 -0.000000602 26 6 0.000000000 0.000000551 0.000000234 27 6 -0.000000128 0.000000396 0.000000069 28 6 -0.000000201 0.000000677 0.000000065 29 6 0.000000001 0.000000963 0.000000378 30 6 0.000000138 0.000001114 0.000000576 31 6 0.000000092 0.000000940 0.000000434 32 1 0.000000856 -0.000001038 0.000000240 33 1 0.000000776 0.000000283 0.000000626 34 1 -0.000000111 -0.000000150 -0.000000148 35 1 -0.000000001 0.000000884 0.000000323 36 1 -0.000000047 0.000000140 0.000000000 37 1 0.000000050 -0.000000599 -0.000000185 38 1 -0.000000083 -0.000001260 -0.000000539 39 1 -0.000000580 -0.000001270 -0.000000935 40 1 -0.000000450 -0.000000585 -0.000000576 41 1 -0.000000251 0.000000134 -0.000000111 42 1 -0.000000050 0.000001140 0.000000410 43 1 0.000000253 0.000001397 0.000000719 44 1 0.000000574 0.000000441 0.000000627 45 1 0.000000468 0.000000005 0.000000314 46 1 -0.000000653 0.000000529 -0.000000279 47 1 -0.000000660 0.000000982 -0.000000117 48 1 -0.000000563 0.000000978 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000215 RMS 0.000000044 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.32D-11 DEPred=-2.24D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.14111675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00081 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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.157656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976601 6.695387 2 9 0 -1.994763 10.815135 2.800210 3 9 0 2.386990 9.360143 -0.036059 4 8 0 1.081035 8.426395 4.479609 5 7 0 1.111826 11.204074 5.090520 6 7 0 2.122454 10.931591 5.940785 7 7 0 2.691266 12.623063 4.552816 8 7 0 -0.489716 7.380874 6.490455 9 7 0 3.765528 4.212404 11.970406 10 6 0 3.042681 11.807291 5.578974 11 6 0 1.467970 12.209509 4.271977 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366132 7.118939 3.456152 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864691 7.031797 7.769186 19 6 0 2.980429 4.692469 11.260117 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115395 6.360283 10.059253 22 6 0 0.815455 5.786646 10.908692 23 6 0 2.015182 5.282164 10.387290 24 6 0 2.268712 5.360220 9.011604 25 6 0 1.328077 5.933220 8.170886 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185373 9.289433 1.978297 28 6 0 1.299916 9.719917 0.665793 29 6 0 0.336111 10.505728 0.054414 30 6 0 -0.782376 10.869072 0.796878 31 6 0 -0.895019 10.438604 2.108456 32 1 0 4.000062 11.862240 6.079882 33 1 0 0.813341 12.606003 3.508324 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142470 36 1 0 -2.733963 7.069988 8.957304 37 1 0 -1.029296 6.766938 10.479604 38 1 0 0.623725 5.734110 11.974935 39 1 0 3.197113 4.969614 8.608867 40 1 0 1.518945 5.987352 7.104959 41 1 0 1.958299 8.675422 2.423413 42 1 0 0.459680 10.823442 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941527 11.084426 4.839190 45 1 0 -0.251352 10.109631 6.148702 46 1 0 -0.485236 6.498886 3.638139 47 1 0 -2.260587 6.517144 3.635745 48 1 0 -1.365665 7.427282 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441373 3.879135 5.595350 2.844233 0.000000 6 N 5.931138 5.179599 6.185636 3.081493 1.348542 7 N 7.626782 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683434 13.136010 9.004235 10.161614 10 C 7.211566 5.837957 6.160118 4.060433 2.081023 11 C 6.590686 4.012592 5.246204 3.808515 1.344526 12 C 4.083926 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333832 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770204 4.068424 5.337581 19 C 8.183175 11.567610 12.236950 7.970269 9.162783 20 C 3.979680 7.629904 9.467247 4.744795 6.048228 21 C 4.695256 8.721894 10.824805 6.068994 7.046750 22 C 6.069253 9.946382 11.620119 6.954992 7.955343 23 C 6.759237 10.210642 11.198855 6.757182 7.996302 24 C 6.292593 9.301330 9.893108 5.599195 7.131894 25 C 4.977816 7.982389 8.956509 4.461219 6.108791 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835367 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602153 1.352677 4.066154 3.684582 3.675062 32 H 7.998878 6.913075 6.802001 4.783997 3.123128 33 H 6.772057 3.405008 5.057136 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286103 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843448 37 H 4.419114 8.734594 11.356711 6.573221 7.301699 38 H 6.765921 10.809666 12.669696 7.977308 8.806470 39 H 7.118197 9.739928 9.729737 5.786008 7.456251 40 H 4.921997 7.361012 7.945021 3.610146 5.606951 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434869 44 H 4.146858 2.310684 6.149816 3.359343 2.072134 45 H 3.494253 3.840523 6.765637 2.719266 2.043480 46 H 4.204415 4.648742 5.471399 2.622320 5.176756 47 H 3.462211 4.386515 6.569990 3.940023 5.954566 48 H 4.608829 3.468038 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430679 0.000000 9 N 9.176246 11.265605 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952648 0.000000 11 C 2.201441 1.321496 5.663029 11.335708 2.085602 12 C 2.431676 3.599827 3.369523 10.035444 3.470145 13 C 3.293659 4.409068 2.965408 10.001793 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357335 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029073 8.036072 2.305424 7.756025 7.344845 18 C 5.241611 7.365604 1.377540 6.858436 6.547513 19 C 8.243668 10.390660 6.482214 1.162477 9.104941 20 C 5.630079 7.867026 2.461139 5.389751 6.853880 21 C 6.547260 8.798898 3.730689 4.829850 7.727628 22 C 7.270406 9.521156 4.875023 3.508333 8.343536 23 C 7.190198 9.401435 5.085707 2.591207 8.170247 24 C 6.363294 8.532774 4.248313 3.508909 7.344842 25 C 5.530652 7.726753 2.867739 4.831016 6.645494 26 C 4.018182 4.363531 4.421576 11.335375 4.647608 27 C 4.390457 4.473136 5.177654 11.501116 4.770123 28 C 5.474511 5.047084 6.526913 12.814297 5.615488 29 C 6.166177 5.501407 7.202037 13.905311 6.288111 30 C 5.907768 5.408303 6.683562 13.778330 6.195139 31 C 4.902543 4.858827 5.358722 12.559631 5.424323 32 H 2.100207 2.150286 6.356833 9.657808 1.081900 33 H 3.230216 2.148920 6.155733 12.279037 3.145710 34 H 3.253572 5.037688 1.905908 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898997 8.925764 3.349424 7.712843 8.199071 37 H 6.919447 9.124889 4.072023 5.633690 8.124182 38 H 8.103762 10.335388 5.833618 3.490922 9.145665 39 H 6.619572 8.676561 4.888205 3.492335 7.480503 40 H 5.115176 7.205583 2.520761 5.645365 6.206616 41 H 4.182003 4.544828 4.920312 10.692506 4.576248 42 H 7.113440 6.226758 8.275373 14.906754 7.112738 43 H 6.704646 6.077837 7.445167 14.691803 6.963968 44 H 3.259578 3.955578 4.080087 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208954 3.749305 46 H 5.634811 6.959334 2.985570 9.629312 6.662746 47 H 6.634124 7.914803 3.468628 10.540040 7.738632 48 H 6.076928 6.932234 4.175814 11.318471 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206955 4.782694 4.811629 3.912248 4.669271 18 C 6.669370 4.379719 4.263889 3.667466 4.342960 19 C 10.374369 8.959083 8.918761 8.913598 9.256469 20 C 7.386073 5.359536 5.276005 4.929746 5.473946 21 C 8.379323 6.405351 6.522845 6.142216 6.763198 22 C 9.258776 7.483814 7.588428 7.339775 7.878748 23 C 9.256598 7.670926 7.620006 7.537296 7.927654 24 C 8.367677 6.824716 6.587844 6.593390 6.867913 25 C 7.390052 5.626425 5.332688 5.231830 5.558185 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653923 29 C 4.687409 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396939 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125467 5.740524 5.870915 4.948538 5.668865 37 H 8.625112 6.561823 6.816847 6.309130 7.040330 38 H 10.098470 8.346831 8.551288 8.271046 8.857028 39 H 8.614792 7.279896 6.928057 7.069140 7.210636 40 H 6.836931 5.136329 4.614028 4.607220 4.787269 41 H 4.018381 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997031 5.073686 4.697672 5.095518 5.347395 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175740 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716594 1.401809 26 C 3.860725 6.240630 5.749225 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958929 12.719611 9.088173 31 C 4.527883 6.852954 6.606900 11.479986 7.760443 32 H 6.768054 7.946499 7.060649 8.903937 7.156887 33 H 5.721278 7.616424 7.214050 11.287630 8.079032 34 H 2.423391 4.170881 3.155665 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881616 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376799 5.133235 5.001459 9.872546 6.121828 45 H 2.554159 3.920933 3.532028 8.118905 4.475619 46 H 2.763857 4.791735 4.182527 8.565543 5.078165 47 H 2.689343 4.480396 4.393032 9.430203 5.579032 48 H 3.434341 5.703698 5.399234 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021977 7.912634 6.702628 27 C 8.693318 9.599912 9.351896 8.128945 7.045048 28 C 10.076078 10.982818 10.710405 9.465627 8.406325 29 C 10.839067 11.845457 11.699283 10.509161 9.368508 30 C 10.323063 11.429475 11.446217 10.350764 9.121000 31 C 8.969710 10.100029 10.178273 9.135242 7.873609 32 H 7.940020 8.388800 8.111160 7.339539 6.831185 33 H 9.098695 10.063254 10.119448 9.214422 8.156622 34 H 5.101079 5.995406 5.840149 4.722242 3.528091 35 H 6.800797 8.069982 8.397428 7.540835 6.166304 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656834 7.381815 6.399243 42 H 11.916356 12.911696 12.736606 11.525906 10.407253 43 H 11.054644 12.213258 12.312956 11.263354 10.000952 44 H 7.088659 8.245745 8.555103 7.776967 6.541119 45 H 5.419272 6.517958 6.812286 6.091292 4.901657 46 H 6.433249 7.420244 7.299557 6.144503 4.914660 47 H 6.774061 7.930411 8.086453 7.124106 5.812657 48 H 7.825997 8.928267 8.927695 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418154 7.181289 7.195014 33 H 3.148032 3.671379 4.079979 4.070429 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335463 9.140020 10.509815 11.159188 10.518729 38 H 10.049608 10.624902 12.010020 12.843281 12.381192 39 H 8.134113 8.165317 9.447601 10.583598 10.567266 40 H 5.881376 6.107182 7.445997 8.457245 8.301756 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732510 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402180 48 H 2.662844 3.187458 3.923790 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025812 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850861 8.751705 8.539451 5.213480 5.205135 37 H 9.141952 8.403220 9.278402 5.631139 6.814883 38 H 11.035681 9.149059 10.906070 7.020045 8.938926 39 H 9.429250 7.385715 9.487484 5.010190 8.078585 40 H 7.113783 6.459182 7.565725 2.740083 5.624276 41 H 3.368893 5.262544 4.235260 3.170663 4.520359 42 H 3.389605 7.961227 4.837404 6.929718 6.060476 43 H 2.135752 7.984425 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557001 45 H 4.104403 4.599011 3.786429 2.555021 3.024793 46 H 4.246084 7.405779 6.245000 2.639541 3.062179 47 H 4.424391 8.587175 6.821984 3.871033 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082856 7.316250 5.416237 42 H 11.087530 12.242317 13.914825 11.558824 9.475831 43 H 9.723425 11.167120 13.133748 11.532073 9.223440 44 H 6.023903 7.103709 9.055095 8.290340 6.096540 45 H 4.826079 5.525894 7.338660 6.660638 4.587108 46 H 5.803141 6.868296 8.444930 6.372323 4.036985 47 H 5.371099 6.958224 8.858583 7.544089 5.157614 48 H 6.700429 8.105741 9.917377 8.081595 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602076225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000099 0.000000633 0.000000162 2 9 0.000000300 0.000001065 0.000000641 3 9 -0.000000331 0.000000498 -0.000000045 4 8 -0.000000175 0.000000030 -0.000000093 5 7 0.000000795 0.000000124 0.000000339 6 7 0.000000723 -0.000000690 0.000000294 7 7 0.000000669 -0.000000360 0.000000391 8 7 -0.000000275 0.000000045 -0.000000037 9 7 -0.000000442 -0.000002042 -0.000001110 10 6 0.000000791 -0.000000828 0.000000489 11 6 0.000000779 -0.000000056 0.000000466 12 6 0.000000423 0.000000120 0.000000425 13 6 0.000000121 0.000000315 0.000000159 14 6 -0.000000145 0.000000613 0.000000137 15 6 -0.000000524 0.000000744 -0.000000117 16 6 -0.000000021 0.000000402 0.000000046 17 6 0.000000029 0.000000166 0.000000014 18 6 -0.000000119 -0.000000195 -0.000000170 19 6 -0.000000353 -0.000001753 -0.000000909 20 6 -0.000000232 -0.000000516 -0.000000328 21 6 -0.000000072 -0.000000717 -0.000000399 22 6 -0.000000156 -0.000001085 -0.000000544 23 6 -0.000000395 -0.000001275 -0.000000775 24 6 -0.000000469 -0.000001128 -0.000000825 25 6 -0.000000369 -0.000000773 -0.000000534 26 6 0.000000032 0.000000570 0.000000221 27 6 -0.000000155 0.000000441 0.000000052 28 6 -0.000000136 0.000000601 0.000000167 29 6 -0.000000048 0.000000997 0.000000346 30 6 0.000000130 0.000001136 0.000000510 31 6 0.000000197 0.000000902 0.000000489 32 1 0.000000938 -0.000001015 0.000000280 33 1 0.000000882 0.000000199 0.000000765 34 1 -0.000000187 -0.000000082 -0.000000164 35 1 -0.000000024 0.000000868 0.000000331 36 1 -0.000000017 0.000000117 0.000000056 37 1 0.000000042 -0.000000553 -0.000000189 38 1 -0.000000055 -0.000001252 -0.000000534 39 1 -0.000000587 -0.000001301 -0.000000913 40 1 -0.000000489 -0.000000608 -0.000000570 41 1 -0.000000262 0.000000162 -0.000000142 42 1 -0.000000044 0.000001141 0.000000401 43 1 0.000000242 0.000001401 0.000000721 44 1 0.000000582 0.000000417 0.000000565 45 1 0.000000457 0.000000032 0.000000363 46 1 -0.000000697 0.000000542 -0.000000297 47 1 -0.000000684 0.000000974 -0.000000115 48 1 -0.000000568 0.000000975 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 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 0.000000216 RMS 0.000000041 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.36D-11 DEPred=-1.16D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.78467119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-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 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.046568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976609 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426395 4.479610 5 7 0 1.111818 11.204081 5.090518 6 7 0 2.122456 10.931598 5.940769 7 7 0 2.691237 12.623093 4.552817 8 7 0 -0.489713 7.380867 6.490454 9 7 0 3.765515 4.212379 11.970406 10 6 0 3.042670 11.807312 5.578961 11 6 0 1.467943 12.209530 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366119 7.118931 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277355 8.050515 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980419 4.692450 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115378 6.360317 10.059258 22 6 0 0.815469 5.786674 10.908697 23 6 0 2.015176 5.282151 10.387290 24 6 0 2.268690 5.360171 9.011600 25 6 0 1.328060 5.933177 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000056 11.862265 6.079861 33 1 0 0.813302 12.606026 3.508342 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733957 7.070001 8.957308 37 1 0 -1.029263 6.767005 10.479612 38 1 0 0.623752 5.734167 11.974944 39 1 0 3.197076 4.969533 8.608859 40 1 0 1.518914 5.987282 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459686 10.823447 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941534 11.084417 4.839193 45 1 0 -0.251349 10.109626 6.148703 46 1 0 -0.485223 6.498881 3.638143 47 1 0 -2.260574 6.517134 3.635743 48 1 0 -1.365650 7.427273 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879129 5.595346 2.844238 0.000000 6 N 5.931136 5.179593 6.185615 3.081489 1.348542 7 N 7.626769 5.319677 5.638888 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683438 13.136019 9.004241 10.161636 10 C 7.211560 5.837947 6.160103 4.060439 2.081023 11 C 6.590669 4.012581 5.246217 3.808531 1.344526 12 C 4.083913 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567613 12.236957 7.970274 9.162804 20 C 3.979680 7.629903 9.467250 4.744796 6.048236 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955333 23 C 6.759236 10.210644 11.198861 6.757186 7.996319 24 C 6.292591 9.301342 9.893125 5.599212 7.131937 25 C 4.977814 7.982401 8.956525 4.461238 6.108832 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801979 4.784000 3.123128 33 H 6.772034 3.404997 5.057168 4.299344 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734570 11.356695 6.573201 7.301657 38 H 6.765922 10.809651 12.669685 7.977295 8.806446 39 H 7.118195 9.739948 9.729765 5.786035 7.456314 40 H 4.921994 7.361034 7.945048 3.610182 5.607018 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765398 5.434862 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648745 5.471406 2.622319 5.176759 47 H 3.462222 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430693 0.000000 9 N 9.176277 11.265647 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952691 0.000000 11 C 2.201442 1.321495 5.663039 11.335738 2.085602 12 C 2.431677 3.599826 3.369523 10.035452 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925360 3.169178 10.357328 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036066 2.305424 7.756023 7.344846 18 C 5.241621 7.365611 1.377539 6.858435 6.547524 19 C 8.243697 10.390698 6.482214 1.162477 9.104981 20 C 5.630095 7.867042 2.461139 5.389751 6.853900 21 C 6.547249 8.798884 3.730686 4.829850 7.727618 22 C 7.270403 9.521152 4.875021 3.508333 8.343536 23 C 7.190223 9.401467 5.085707 2.591207 8.170282 24 C 6.363347 8.532838 4.248315 3.508909 7.344908 25 C 5.530703 7.726812 2.867742 4.831016 6.645555 26 C 4.018170 4.363532 4.421577 11.335381 4.647600 27 C 4.390441 4.473141 5.177656 11.501122 4.770113 28 C 5.474492 5.047086 6.526916 12.814304 5.615474 29 C 6.166160 5.501401 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195124 31 C 4.902532 4.858819 5.358723 12.559636 5.424311 32 H 2.100207 2.150286 6.356850 9.657861 1.081900 33 H 3.230217 2.148920 6.155739 12.279063 3.145710 34 H 3.253575 5.037705 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898999 8.925755 3.349423 7.712839 8.199071 37 H 6.919411 9.124844 4.072017 5.633691 8.124143 38 H 8.103744 10.335365 5.833615 3.490922 9.145647 39 H 6.619647 8.676655 4.888209 3.492334 7.480598 40 H 5.115255 7.205672 2.520767 5.645366 6.206708 41 H 4.181987 4.544840 4.920315 10.692513 4.576242 42 H 7.113422 6.226751 8.275375 14.906761 7.112720 43 H 6.704633 6.077823 7.445167 14.691808 6.963953 44 H 3.259580 3.955573 4.080084 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208959 3.749308 46 H 5.634808 6.959346 2.985565 9.629302 6.662750 47 H 6.634123 7.914808 3.468624 10.540030 7.738635 48 H 6.076922 6.932238 4.175810 11.318464 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374396 8.959090 8.918766 8.913598 9.256462 20 C 7.386083 5.359535 5.276006 4.929745 5.473943 21 C 8.379305 6.405330 6.522834 6.142212 6.763199 22 C 9.258767 7.483799 7.588420 7.339772 7.878748 23 C 9.256621 7.670931 7.620009 7.537296 7.927648 24 C 8.367728 6.824740 6.587859 6.593392 6.867902 25 C 7.390100 5.626449 5.332704 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125453 5.740512 5.870911 4.948538 5.668870 37 H 8.625066 6.561784 6.816825 6.309122 7.040335 38 H 10.098445 8.346806 8.551275 8.271041 8.857030 39 H 8.614868 7.279934 6.928081 7.069145 7.210621 40 H 6.837007 5.136373 4.614057 4.607226 4.787251 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281074 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479990 7.760443 32 H 6.768061 7.946505 7.060664 8.903986 7.156912 33 H 5.721274 7.616407 7.214048 11.287653 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614940 9.866107 44 H 3.376790 5.133218 5.001449 9.872549 6.121823 45 H 2.554158 3.920922 3.532022 8.118909 4.475616 46 H 2.763857 4.791738 4.182525 8.565533 5.078161 47 H 2.689344 4.480403 4.393032 9.430194 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021980 7.912649 6.702643 27 C 8.693309 9.599906 9.351901 8.128962 7.045064 28 C 10.076070 10.982813 10.710410 9.465643 8.406341 29 C 10.839058 11.845451 11.699288 10.509176 9.368523 30 C 10.323053 11.429467 11.446220 10.350778 9.121014 31 C 8.969699 10.100022 10.178276 9.135255 7.873622 32 H 7.940015 8.388806 8.111203 7.339615 6.831253 33 H 9.098673 10.063241 10.119466 9.214468 8.156664 34 H 5.101070 5.995400 5.840153 4.722257 3.528109 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381832 6.399261 42 H 11.916348 12.911690 12.736611 11.525921 10.407267 43 H 11.054633 12.213250 12.312959 11.263367 10.000965 44 H 7.088634 8.245727 8.555104 7.776986 6.541137 45 H 5.419248 6.517941 6.812289 6.091313 4.901680 46 H 6.433250 7.420242 7.299549 6.144488 4.914645 47 H 6.774068 7.930414 8.086446 7.124088 5.812639 48 H 7.825997 8.928265 8.927689 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418134 7.181268 7.194996 33 H 3.148048 3.671406 4.080007 4.070447 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335442 9.140002 10.509797 11.159169 10.518708 38 H 10.049595 10.624890 12.010009 12.843269 12.381178 39 H 8.134138 8.165343 9.447627 10.583623 10.567289 40 H 5.881404 6.107212 7.446024 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025822 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751710 8.539430 5.213479 5.205135 37 H 9.141931 8.403186 9.278352 5.631121 6.814875 38 H 11.035667 9.149045 10.906041 7.020035 8.938922 39 H 9.429272 7.385822 9.487554 5.010214 8.078591 40 H 7.113808 6.459280 7.565795 2.740120 5.624283 41 H 3.368892 5.262532 4.235291 3.170664 4.520359 42 H 3.389605 7.961203 4.837422 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552621 4.572642 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405782 6.245017 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801703 10.082845 7.316279 5.416269 42 H 11.087528 12.242298 13.914813 11.558849 9.475856 43 H 9.723420 11.167099 13.133734 11.532095 9.223463 44 H 6.023884 7.103665 9.055067 8.290373 6.096576 45 H 4.826067 5.525851 7.338632 6.660673 4.587151 46 H 5.803145 6.868302 8.444931 6.372303 4.036960 47 H 5.371108 6.958240 8.858592 7.544063 5.157583 48 H 6.700434 8.105744 9.917377 8.081581 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129084 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598473659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000022 0.000000567 0.000000271 2 9 0.000000335 0.000001063 0.000000637 3 9 -0.000000308 0.000000478 -0.000000047 4 8 -0.000000081 -0.000000037 -0.000000078 5 7 0.000000555 -0.000000358 0.000000527 6 7 0.000000495 -0.000000336 0.000000168 7 7 0.000001215 -0.000000403 0.000000562 8 7 -0.000000126 -0.000000024 -0.000000141 9 7 -0.000000504 -0.000002003 -0.000001166 10 6 0.000000845 -0.000000664 0.000000278 11 6 0.000000746 -0.000000158 0.000000675 12 6 0.000000507 0.000000250 0.000000362 13 6 -0.000000015 0.000000368 0.000000167 14 6 -0.000000150 0.000000611 0.000000096 15 6 -0.000000555 0.000000827 -0.000000070 16 6 -0.000000195 0.000000361 0.000000104 17 6 -0.000000095 0.000000128 0.000000028 18 6 -0.000000145 -0.000000037 -0.000000216 19 6 -0.000000163 -0.000001841 -0.000000745 20 6 -0.000000203 -0.000000545 -0.000000393 21 6 -0.000000118 -0.000000726 -0.000000366 22 6 -0.000000331 -0.000001063 -0.000000487 23 6 -0.000000369 -0.000001292 -0.000000820 24 6 -0.000000406 -0.000001102 -0.000000889 25 6 -0.000000460 -0.000000680 -0.000000593 26 6 0.000000005 0.000000544 0.000000241 27 6 -0.000000138 0.000000401 0.000000071 28 6 -0.000000189 0.000000661 0.000000077 29 6 -0.000000009 0.000000971 0.000000372 30 6 0.000000134 0.000001118 0.000000569 31 6 0.000000110 0.000000931 0.000000437 32 1 0.000000870 -0.000001020 0.000000235 33 1 0.000000793 0.000000278 0.000000627 34 1 -0.000000107 -0.000000151 -0.000000147 35 1 -0.000000011 0.000000882 0.000000324 36 1 -0.000000043 0.000000137 0.000000001 37 1 0.000000054 -0.000000615 -0.000000185 38 1 -0.000000068 -0.000001287 -0.000000509 39 1 -0.000000540 -0.000001272 -0.000000915 40 1 -0.000000444 -0.000000575 -0.000000558 41 1 -0.000000248 0.000000134 -0.000000115 42 1 -0.000000048 0.000001139 0.000000410 43 1 0.000000254 0.000001399 0.000000720 44 1 0.000000570 0.000000440 0.000000617 45 1 0.000000461 0.000000011 0.000000309 46 1 -0.000000665 0.000000533 -0.000000282 47 1 -0.000000670 0.000000979 -0.000000115 48 1 -0.000000565 0.000000982 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 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 0.000000251 RMS 0.000000055 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.46D-11 DEPred=-1.05D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.93091109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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-0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.462410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976597 6.695387 2 9 0 -1.994763 10.815140 2.800211 3 9 0 2.386984 9.360136 -0.036062 4 8 0 1.081033 8.426395 4.479609 5 7 0 1.111831 11.204072 5.090520 6 7 0 2.122454 10.931589 5.940791 7 7 0 2.691280 12.623049 4.552814 8 7 0 -0.489717 7.380878 6.490457 9 7 0 3.765532 4.212413 11.970407 10 6 0 3.042687 11.807281 5.578978 11 6 0 1.467983 12.209500 4.271972 12 6 0 -0.110350 10.433933 5.116187 13 6 0 -0.055259 9.193685 4.184244 14 6 0 -1.352901 8.342847 4.379039 15 6 0 -1.366137 7.118943 3.456153 16 6 0 -1.476025 7.894198 5.808477 17 6 0 -2.183969 7.277342 8.050511 18 6 0 -0.864693 7.031796 7.769187 19 6 0 2.980432 4.692477 11.260119 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115405 6.360263 10.059250 22 6 0 0.815446 5.786628 10.908689 23 6 0 2.015184 5.282169 10.387291 24 6 0 2.268724 5.360246 9.011608 25 6 0 1.328088 5.933243 8.170890 26 6 0 0.068974 9.646648 2.734863 27 6 0 1.185369 9.289430 1.978295 28 6 0 1.299911 9.719912 0.665790 29 6 0 0.336107 10.505726 0.054413 30 6 0 -0.782378 10.869073 0.796878 31 6 0 -0.895021 10.438606 2.108456 32 1 0 4.000066 11.862229 6.079890 33 1 0 0.813360 12.605992 3.508313 34 1 0 0.898006 7.979859 5.329453 35 1 0 -2.211516 8.977309 4.142473 36 1 0 -2.733967 7.069981 8.957302 37 1 0 -1.029315 6.766898 10.479600 38 1 0 0.623708 5.734076 11.974930 39 1 0 3.197133 4.969658 8.608873 40 1 0 1.518963 5.987391 7.104964 41 1 0 1.958294 8.675418 2.423410 42 1 0 0.459675 10.823439 -0.974744 43 1 0 -1.569167 11.481957 0.371106 44 1 0 -0.941523 11.084432 4.839188 45 1 0 -0.251352 10.109634 6.148701 46 1 0 -0.485242 6.498889 3.638138 47 1 0 -2.260593 6.517149 3.635748 48 1 0 -1.365673 7.427287 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916309 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792563 0.000000 5 N 5.441379 3.879137 5.595352 2.844231 0.000000 6 N 5.931140 5.179602 6.185646 3.081495 1.348542 7 N 7.626789 5.319694 5.638881 4.495571 2.190270 8 N 2.553703 5.260915 7.401913 2.757512 4.375110 9 N 9.342814 12.683434 13.136010 9.004235 10.161607 10 C 7.211569 5.837961 6.160126 4.060430 2.081023 11 C 6.590694 4.012596 5.246198 3.808507 1.344526 12 C 4.083932 3.009996 5.825409 2.419676 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712540 3.806219 5.595036 2.957285 5.049729 16 C 1.734629 4.225003 7.157545 2.930473 4.262361 17 C 1.713050 6.333835 9.519680 4.973118 5.919717 18 C 2.540641 6.346768 8.770204 4.068424 5.337582 19 C 8.183176 11.567610 12.236949 7.970269 9.162777 20 C 3.979681 7.629905 9.467246 4.744795 6.048226 21 C 4.695255 8.721901 10.824811 6.069001 7.046763 22 C 6.069253 9.946387 11.620124 6.954997 7.955352 23 C 6.759237 10.210642 11.198854 6.757182 7.996296 24 C 6.292594 9.301324 9.893101 5.599187 7.131874 25 C 4.977817 7.982383 8.956501 4.461210 6.108770 26 C 5.260869 2.372478 3.623988 2.357417 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670797 29 C 7.835369 3.614983 2.350884 4.945795 5.143133 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602155 1.352677 4.066154 3.684582 3.675065 32 H 7.998879 6.913079 6.802013 4.783996 3.123128 33 H 6.772068 3.405013 5.057121 4.299313 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240117 35 H 2.843549 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244474 10.599507 6.036871 6.843454 37 H 4.419112 8.734607 11.356722 6.573233 7.301725 38 H 6.765920 10.809675 12.669704 7.977317 8.806488 39 H 7.118199 9.739917 9.729725 5.785995 7.456219 40 H 4.921999 7.361000 7.945006 3.610127 5.606915 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364171 2.554668 4.507664 5.765397 5.434873 44 H 4.146868 2.310684 6.149815 3.359343 2.072135 45 H 3.494259 3.840521 6.765638 2.719267 2.043479 46 H 4.204412 4.648741 5.471395 2.622321 5.176755 47 H 3.462204 4.386515 6.569987 3.940023 5.954565 48 H 4.608825 3.468037 4.877587 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442198 6.430673 0.000000 9 N 9.176236 11.265589 7.627330 0.000000 10 C 1.320823 1.357194 5.736002 9.952633 0.000000 11 C 2.201441 1.321496 5.663025 11.335697 2.085602 12 C 2.431676 3.599827 3.369522 10.035442 3.470145 13 C 3.293661 4.409065 2.965407 10.001792 4.286425 14 C 4.606381 5.891156 2.475593 10.044288 5.723928 15 C 5.734106 6.925351 3.169183 10.357339 6.776772 16 C 4.710871 6.426908 1.304377 8.888130 5.981944 17 C 6.029073 8.036076 2.305424 7.756026 7.344846 18 C 5.241608 7.365602 1.377539 6.858437 6.547510 19 C 8.243658 10.390646 6.482215 1.162477 9.104926 20 C 5.630074 7.867020 2.461139 5.389752 6.853873 21 C 6.547270 8.798910 3.730691 4.829850 7.727638 22 C 7.270414 9.521164 4.875024 3.508333 8.343542 23 C 7.190189 9.401423 5.085708 2.591207 8.170234 24 C 6.363268 8.532743 4.248312 3.508910 7.344810 25 C 5.530626 7.726724 2.867737 4.831017 6.645463 26 C 4.018187 4.363531 4.421576 11.335375 4.647612 27 C 4.390466 4.473134 5.177653 11.501115 4.770128 28 C 5.474520 5.047084 6.526913 12.814297 5.615496 29 C 6.166185 5.501409 7.202036 13.905311 6.288119 30 C 5.907774 5.408307 6.683562 13.778329 6.195146 31 C 4.902548 4.858830 5.358722 12.559630 5.424328 32 H 2.100207 2.150286 6.356825 9.657789 1.081900 33 H 3.230216 2.148920 6.155729 12.279027 3.145710 34 H 3.253571 5.037680 1.905907 8.155895 4.394438 35 H 5.082958 6.123497 3.320574 10.941019 6.138318 36 H 6.898998 8.925770 3.349424 7.712845 8.199074 37 H 6.919471 9.124918 4.072027 5.633690 8.124208 38 H 8.103779 10.335406 5.833620 3.490922 9.145682 39 H 6.619533 8.676514 4.888203 3.492335 7.480455 40 H 5.115134 7.205536 2.520758 5.645366 6.206568 41 H 4.182012 4.544823 4.920311 10.692505 4.576252 42 H 7.113449 6.226761 8.275373 14.906753 7.112747 43 H 6.704652 6.077843 7.445167 14.691802 6.963976 44 H 3.259577 3.955580 4.080089 10.965185 4.116276 45 H 2.520673 4.186071 2.760385 9.208954 3.749304 46 H 5.634813 6.959328 2.985572 9.629317 6.662744 47 H 6.634124 7.914800 3.468629 10.540044 7.738631 48 H 6.076932 6.932232 4.175816 11.318476 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379807 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965567 2.519003 1.503243 2.479218 17 C 7.206961 4.782700 4.811632 3.912248 4.669268 18 C 6.669370 4.379723 4.263890 3.667466 4.342960 19 C 10.374359 8.959082 8.918761 8.913599 9.256473 20 C 7.386070 5.359538 5.276006 4.929746 5.473947 21 C 8.379336 6.405364 6.522852 6.142218 6.763196 22 C 9.258785 7.483824 7.588434 7.339777 7.878748 23 C 9.256590 7.670926 7.620006 7.537297 7.927657 24 C 8.367653 6.824705 6.587837 6.593389 6.867919 25 C 7.390029 5.626413 5.332680 5.231828 5.558190 26 C 3.299718 2.514494 1.523586 2.534746 2.994845 27 C 3.723927 3.582617 2.532694 3.619725 3.661320 28 C 4.385298 4.722785 3.806957 4.766753 4.653921 29 C 4.687408 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634220 31 C 3.660690 3.108404 2.562016 3.123685 3.613641 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855931 3.585417 4.860581 5.904290 34 H 4.396931 2.661718 1.921873 2.470148 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125475 5.740531 5.870917 4.948537 5.668862 37 H 8.625141 6.561847 6.816860 6.309134 7.040326 38 H 10.098489 8.346847 8.551298 8.271049 8.857026 39 H 8.614753 7.279876 6.928045 7.069138 7.210644 40 H 6.836891 5.136305 4.614012 4.607217 4.787279 41 H 4.018373 3.823966 2.724617 3.859936 3.813269 42 H 5.519591 6.129934 5.434742 6.172662 6.057205 43 H 4.997034 5.073686 4.697672 5.095518 5.347394 44 H 2.719050 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068599 4.220159 2.782992 2.168397 1.092503 47 H 6.834465 4.707062 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203282 4.267242 1.428730 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716595 1.401809 26 C 3.860726 6.240631 5.749226 10.281069 6.755798 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214633 7.958929 12.719610 9.088174 31 C 4.527884 6.852956 6.606901 11.479986 7.760443 32 H 6.768051 7.946498 7.060643 8.903919 7.156878 33 H 5.721279 7.616433 7.214053 11.287622 8.079031 34 H 2.423391 4.170882 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673955 3.406734 39 H 6.183330 5.881618 4.632053 2.674489 3.407300 40 H 3.779782 4.033576 2.685849 4.591079 2.151785 41 H 4.885031 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050816 9.622205 13.915272 10.609182 43 H 6.515035 8.776675 8.662090 13.614936 9.866108 44 H 3.376803 5.133245 5.001464 9.872546 6.121831 45 H 2.554160 3.920940 3.532031 8.118905 4.475621 46 H 2.763857 4.791732 4.182527 8.565547 5.078167 47 H 2.689342 4.480390 4.393030 9.430207 5.579032 48 H 3.434341 5.703696 5.399234 10.233823 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070194 9.021976 7.912627 6.702621 27 C 8.693324 9.599917 9.351895 8.128938 7.045040 28 C 10.076084 10.982824 10.710404 9.465620 8.406318 29 C 10.839073 11.845462 11.699283 10.509154 9.368502 30 C 10.323070 11.429480 11.446216 10.350758 9.120994 31 C 8.969717 10.100035 10.178273 9.135236 7.873602 32 H 7.940028 8.388805 8.111144 7.339503 6.831151 33 H 9.098709 10.063265 10.119441 9.214400 8.156601 34 H 5.101085 5.995411 5.840149 4.722235 3.528082 35 H 6.800799 8.069983 8.397428 7.540833 6.166301 36 H 2.928285 4.248910 5.272151 5.287065 4.290793 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244163 9.036104 8.656834 7.381807 6.399234 42 H 11.916362 12.911701 12.736605 11.525900 10.407246 43 H 11.054651 12.213264 12.312956 11.263348 10.000946 44 H 7.088673 8.245757 8.555104 7.776958 6.541109 45 H 5.419286 6.517970 6.812287 6.091282 4.901645 46 H 6.433248 7.420243 7.299561 6.144510 4.914667 47 H 6.774055 7.930407 8.086456 7.124114 5.812666 48 H 7.825996 8.928267 8.927698 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617072 5.600437 6.418165 7.181300 7.195022 33 H 3.148024 3.671366 4.079966 4.070420 3.593765 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024527 9.210555 37 H 8.335475 9.140032 10.509826 11.159200 10.518741 38 H 10.049617 10.624911 12.010029 12.843290 12.381201 39 H 8.134101 8.165304 9.447589 10.583587 10.567255 40 H 5.881361 6.107167 7.445983 8.457232 8.301743 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051170 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651457 4.732506 5.438055 5.221068 47 H 4.004027 4.723066 5.635205 5.956304 5.402180 48 H 2.662843 3.187456 3.923788 4.232178 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462265 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025807 4.972406 0.000000 35 H 2.829448 7.117592 4.766485 3.474616 0.000000 36 H 7.850863 8.751705 8.539462 5.213481 5.205135 37 H 9.141965 8.403245 9.278432 5.631150 6.814887 38 H 11.035691 9.149075 10.906090 7.020053 8.938929 39 H 9.429239 7.385662 9.487448 5.010178 8.078582 40 H 7.113770 6.459131 7.565689 2.740064 5.624272 41 H 3.368893 5.262551 4.235245 3.170663 4.520358 42 H 3.389605 7.961239 4.837395 6.929718 6.060476 43 H 2.135752 7.984433 4.096579 6.552621 4.572645 44 H 2.806448 5.153990 2.676936 3.641785 2.557003 45 H 4.104402 4.599009 3.786431 2.555022 3.024790 46 H 4.246082 7.405778 6.244991 2.639543 3.062179 47 H 4.424391 8.587174 6.821981 3.871034 2.512283 48 H 3.062543 7.870452 5.725231 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305447 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301643 4.959088 4.305484 0.000000 40 H 4.763461 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801730 10.082864 7.316237 5.416221 42 H 11.087530 12.242329 13.914834 11.558813 9.475819 43 H 9.723427 11.167133 13.133757 11.532062 9.223429 44 H 6.023913 7.103734 9.055113 8.290323 6.096520 45 H 4.826086 5.525920 7.338678 6.660620 4.587084 46 H 5.803138 6.868292 8.444928 6.372334 4.036997 47 H 5.371093 6.958213 8.858575 7.544102 5.157630 48 H 6.700426 8.105739 9.917376 8.081602 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529428 0.000000 45 H 4.562599 7.194342 6.082804 1.772396 0.000000 46 H 3.490517 6.393221 6.056348 4.762133 4.403988 47 H 4.891513 6.870271 5.982079 4.903905 4.822648 48 H 3.550610 5.129077 4.542018 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602673569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000025 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1280 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000099 0.000000630 0.000000144 2 9 0.000000276 0.000001073 0.000000650 3 9 -0.000000341 0.000000506 -0.000000042 4 8 -0.000000170 0.000000028 -0.000000119 5 7 0.000000672 0.000000150 0.000000271 6 7 0.000000867 -0.000000761 0.000000368 7 7 0.000000584 -0.000000443 0.000000474 8 7 -0.000000321 0.000000087 -0.000000125 9 7 -0.000000433 -0.000002043 -0.000001104 10 6 0.000000814 -0.000000733 0.000000425 11 6 0.000000927 0.000000047 0.000000433 12 6 0.000000344 0.000000059 0.000000437 13 6 0.000000122 0.000000287 0.000000147 14 6 -0.000000158 0.000000649 0.000000172 15 6 -0.000000511 0.000000729 -0.000000116 16 6 0.000000061 0.000000398 -0.000000013 17 6 -0.000000020 0.000000182 0.000000024 18 6 -0.000000140 -0.000000224 -0.000000092 19 6 -0.000000482 -0.000001688 -0.000001023 20 6 -0.000000215 -0.000000529 -0.000000276 21 6 -0.000000066 -0.000000721 -0.000000403 22 6 -0.000000027 -0.000001138 -0.000000582 23 6 -0.000000395 -0.000001276 -0.000000744 24 6 -0.000000479 -0.000001148 -0.000000718 25 6 -0.000000334 -0.000000796 -0.000000515 26 6 0.000000032 0.000000585 0.000000226 27 6 -0.000000158 0.000000452 0.000000038 28 6 -0.000000123 0.000000584 0.000000196 29 6 -0.000000052 0.000001004 0.000000344 30 6 0.000000139 0.000001140 0.000000475 31 6 0.000000225 0.000000884 0.000000512 32 1 0.000000899 -0.000001025 0.000000266 33 1 0.000000865 0.000000179 0.000000775 34 1 -0.000000191 -0.000000078 -0.000000155 35 1 -0.000000023 0.000000859 0.000000333 36 1 0.000000006 0.000000115 0.000000065 37 1 0.000000041 -0.000000530 -0.000000188 38 1 -0.000000048 -0.000001239 -0.000000547 39 1 -0.000000606 -0.000001307 -0.000000909 40 1 -0.000000503 -0.000000613 -0.000000594 41 1 -0.000000255 0.000000165 -0.000000147 42 1 -0.000000043 0.000001139 0.000000403 43 1 0.000000237 0.000001402 0.000000725 44 1 0.000000584 0.000000426 0.000000541 45 1 0.000000457 0.000000035 0.000000397 46 1 -0.000000703 0.000000539 -0.000000301 47 1 -0.000000687 0.000000977 -0.000000114 48 1 -0.000000569 0.000000980 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 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 0.000000270 RMS 0.000000059 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -3.37D-11 DEPred=-2.46D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.91662500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Quartic linear search produced a step of -0.19248. Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 -0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A37 1.89612 -0.00000 -0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 -0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 -0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 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 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 -0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 -0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 -0.00000 -0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 -0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 -0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10849 -0.00000 -0.00000 -0.00000 -0.00000 -3.10849 D13 0.04392 -0.00000 -0.00000 0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 -0.00000 -0.00000 -1.56082 D15 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 D16 0.53666 0.00000 0.00000 -0.00000 -0.00000 0.53666 D17 1.54075 0.00000 0.00000 -0.00000 -0.00000 1.54075 D18 -0.60482 0.00000 0.00000 -0.00000 0.00000 -0.60482 D19 -2.64495 0.00000 0.00000 -0.00000 0.00000 -2.64495 D20 -0.00087 -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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D26 -0.00817 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D27 -3.12468 -0.00000 -0.00000 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2.36323 D64 -0.80571 -0.00000 -0.00000 -0.00001 -0.00001 -0.80572 D65 -1.77096 -0.00000 -0.00000 -0.00001 -0.00001 -1.77097 D66 1.34328 -0.00000 -0.00000 -0.00000 -0.00001 1.34327 D67 0.30251 -0.00000 -0.00000 -0.00001 -0.00001 0.30250 D68 -2.86644 -0.00000 -0.00000 -0.00000 -0.00001 -2.86644 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D71 3.10469 0.00000 -0.00000 0.00000 0.00000 3.10470 D72 -0.02205 -0.00000 -0.00000 0.00000 0.00000 -0.02205 D73 2.87564 -0.00000 -0.00001 0.00001 -0.00000 2.87564 D74 -0.26703 -0.00000 -0.00001 0.00001 -0.00000 -0.26703 D75 -0.28156 -0.00000 -0.00001 0.00001 -0.00000 -0.28156 D76 2.85896 -0.00000 -0.00001 0.00001 -0.00000 2.85896 D77 3.13077 -0.00000 -0.00000 0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 -0.00000 -0.00000 -0.00000 -0.02906 D79 -0.00976 0.00000 -0.00000 0.00000 0.00000 -0.00976 D80 3.11360 -0.00000 -0.00000 0.00000 -0.00000 3.11360 D81 -3.13387 0.00000 0.00000 0.00000 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0.00485 0.00000 -0.00000 0.00000 0.00000 0.00485 D101 -3.12675 0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D112 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 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 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.418345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976611 6.695391 2 9 0 -1.994766 10.815133 2.800208 3 9 0 2.386989 9.360143 -0.036061 4 8 0 1.081035 8.426397 4.479608 5 7 0 1.111826 11.204074 5.090520 6 7 0 2.122448 10.931595 5.940792 7 7 0 2.691271 12.623057 4.552816 8 7 0 -0.489715 7.380874 6.490455 9 7 0 3.765526 4.212397 11.970405 10 6 0 3.042679 11.807290 5.578981 11 6 0 1.467976 12.209503 4.271972 12 6 0 -0.110353 10.433932 5.116185 13 6 0 -0.055259 9.193685 4.184243 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366133 7.118938 3.456153 16 6 0 -1.476022 7.894198 5.808476 17 6 0 -2.183963 7.277357 8.050516 18 6 0 -0.864689 7.031801 7.769188 19 6 0 2.980428 4.692464 11.260117 20 6 0 0.122880 6.437201 8.679386 21 6 0 -0.115399 6.360272 10.059252 22 6 0 0.815451 5.786633 10.908690 23 6 0 2.015182 5.282161 10.387290 24 6 0 2.268717 5.360229 9.011606 25 6 0 1.328084 5.933231 8.170889 26 6 0 0.068975 9.646647 2.734861 27 6 0 1.185372 9.289433 1.978295 28 6 0 1.299914 9.719916 0.665790 29 6 0 0.336109 10.505727 0.054411 30 6 0 -0.782379 10.869070 0.796875 31 6 0 -0.895021 10.438603 2.108453 32 1 0 4.000057 11.862242 6.079895 33 1 0 0.813353 12.605993 3.508312 34 1 0 0.898008 7.979860 5.329452 35 1 0 -2.211515 8.977303 4.142471 36 1 0 -2.733958 7.070004 8.957310 37 1 0 -1.029304 6.766917 10.479603 38 1 0 0.623716 5.734088 11.974933 39 1 0 3.197121 4.969631 8.608870 40 1 0 1.518955 5.987373 7.104962 41 1 0 1.958299 8.675424 2.423411 42 1 0 0.459676 10.823440 -0.974745 43 1 0 -1.569169 11.481951 0.371103 44 1 0 -0.941527 11.084429 4.839185 45 1 0 -0.251356 10.109633 6.148699 46 1 0 -0.485236 6.498886 3.638139 47 1 0 -2.260587 6.517143 3.635750 48 1 0 -1.365669 7.427281 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441366 3.879139 5.595351 2.844231 0.000000 6 N 5.931127 5.179603 6.185646 3.081496 1.348542 7 N 7.626774 5.319696 5.638882 4.495573 2.190270 8 N 2.553703 5.260916 7.401916 2.757514 4.375113 9 N 9.342813 12.683438 13.136015 9.004239 10.161618 10 C 7.211555 5.837962 6.160127 4.060432 2.081023 11 C 6.590680 4.012597 5.246197 3.808507 1.344526 12 C 4.083919 3.009996 5.825408 2.419676 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874926 2.437443 3.842878 15 C 3.712546 3.806219 5.595041 2.957286 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262358 17 C 1.713050 6.333829 9.519681 4.973116 5.919705 18 C 2.540642 6.346766 8.770206 4.068425 5.337578 19 C 8.183176 11.567614 12.236954 7.970273 9.162787 20 C 3.979681 7.629905 9.467249 4.744797 6.048227 21 C 4.695255 8.721900 10.824811 6.069000 7.046758 22 C 6.069253 9.946387 11.620125 6.954997 7.955351 23 C 6.759237 10.210645 11.198858 6.757185 7.996304 24 C 6.292594 9.301329 9.893108 5.599194 7.131888 25 C 4.977817 7.982387 8.956508 4.461217 6.108782 26 C 5.260865 2.372478 3.623988 2.357418 3.010356 27 C 6.418398 3.621682 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835366 3.614983 2.350884 4.945795 5.143133 30 C 6.922456 2.342249 3.607704 4.795986 4.704851 31 C 5.602150 1.352677 4.066154 3.684582 3.675065 32 H 7.998865 6.913081 6.802015 4.783998 3.123128 33 H 6.772054 3.405014 5.057119 4.299313 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240118 35 H 2.843546 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244467 10.599507 6.036869 6.843439 37 H 4.419113 8.734603 11.356720 6.573230 7.301713 38 H 6.765920 10.809674 12.669704 7.977315 8.806483 39 H 7.118199 9.739925 9.729735 5.786005 7.456240 40 H 4.921999 7.361006 7.945016 3.610138 5.606933 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112088 43 H 7.364166 2.554668 4.507664 5.765397 5.434873 44 H 4.146854 2.310684 6.149813 3.359343 2.072135 45 H 3.494244 3.840521 6.765638 2.719267 2.043479 46 H 4.204419 4.648741 5.471400 2.622322 5.176756 47 H 3.462214 4.386514 6.569993 3.940023 5.954565 48 H 4.608830 3.468037 4.877593 3.358114 5.253482 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430676 0.000000 9 N 9.176249 11.265604 7.627330 0.000000 10 C 1.320823 1.357194 5.736005 9.952648 0.000000 11 C 2.201441 1.321495 5.663028 11.335709 2.085602 12 C 2.431676 3.599826 3.369525 10.035450 3.470145 13 C 3.293661 4.409066 2.965409 10.001797 4.286426 14 C 4.606381 5.891156 2.475593 10.044288 5.723928 15 C 5.734107 6.925353 3.169181 10.357335 6.776774 16 C 4.710868 6.426906 1.304377 8.888130 5.981941 17 C 6.029060 8.036063 2.305424 7.756025 7.344832 18 C 5.241604 7.365599 1.377540 6.858437 6.547506 19 C 8.243670 10.390659 6.482215 1.162477 9.104940 20 C 5.630075 7.867021 2.461140 5.389752 6.853874 21 C 6.547264 8.798904 3.730691 4.829850 7.727632 22 C 7.270412 9.521162 4.875024 3.508333 8.343540 23 C 7.190198 9.401432 5.085708 2.591207 8.170244 24 C 6.363285 8.532761 4.248312 3.508910 7.344830 25 C 5.530640 7.726738 2.867737 4.831016 6.645479 26 C 4.018188 4.363532 4.421578 11.335379 4.647614 27 C 4.390466 4.473135 5.177655 11.501120 4.770129 28 C 5.474520 5.047085 6.526915 12.814301 5.615497 29 C 6.166186 5.501411 7.202038 13.905315 6.288121 30 C 5.907775 5.408308 6.683563 13.778334 6.195148 31 C 4.902549 4.858831 5.358724 12.559635 5.424330 32 H 2.100207 2.150286 6.356829 9.657807 1.081900 33 H 3.230217 2.148920 6.155731 12.279038 3.145710 34 H 3.253572 5.037681 1.905909 8.155899 4.394440 35 H 5.082957 6.123496 3.320574 10.941019 6.138317 36 H 6.898981 8.925753 3.349423 7.712844 8.199056 37 H 6.919457 9.124903 4.072026 5.633690 8.124192 38 H 8.103772 10.335400 5.833620 3.490922 9.145675 39 H 6.619559 8.676542 4.888204 3.492335 7.480485 40 H 5.115156 7.205558 2.520758 5.645366 6.206593 41 H 4.182012 4.544824 4.920314 10.692510 4.576253 42 H 7.113450 6.226762 8.275375 14.906758 7.112749 43 H 6.704653 6.077845 7.445168 14.691807 6.963977 44 H 3.259577 3.955579 4.080091 10.965193 4.116275 45 H 2.520673 4.186071 2.760387 9.208962 3.749304 46 H 5.634814 6.959331 2.985570 9.629312 6.662747 47 H 6.634124 7.914802 3.468626 10.540036 7.738633 48 H 6.076934 6.932235 4.175814 11.318472 6.976699 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541644 1.563888 0.000000 15 C 5.883161 3.914316 2.559898 1.532918 0.000000 16 C 5.445166 2.965563 2.519002 1.503242 2.479219 17 C 7.206949 4.782689 4.811628 3.912248 4.669273 18 C 6.669366 4.379719 4.263890 3.667466 4.342961 19 C 10.374370 8.959089 8.918765 8.913599 9.256469 20 C 7.386071 5.359539 5.276007 4.929746 5.473946 21 C 8.379331 6.405360 6.522851 6.142218 6.763196 22 C 9.258784 7.483824 7.588434 7.339777 7.878747 23 C 9.256598 7.670931 7.620009 7.537297 7.927654 24 C 8.367668 6.824715 6.587843 6.593389 6.867914 25 C 7.390041 5.626421 5.332686 5.231829 5.558186 26 C 3.299719 2.514494 1.523586 2.534747 2.994847 27 C 3.723926 3.582616 2.532694 3.619726 3.661324 28 C 4.385298 4.722784 3.806957 4.766755 4.653925 29 C 4.687408 5.081932 4.350877 5.121835 5.093114 30 C 4.351684 4.392881 3.848360 4.420316 4.634223 31 C 3.660691 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211553 6.628213 7.627512 33 H 1.081162 2.855930 3.585417 4.860581 5.904291 34 H 4.396932 2.661718 1.921872 2.470147 3.062151 35 H 4.899238 2.735830 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668868 37 H 8.625128 6.561838 6.816856 6.309133 7.040328 38 H 10.098484 8.346844 8.551296 8.271048 8.857026 39 H 8.614776 7.279891 6.928054 7.069139 7.210638 40 H 6.836910 5.136318 4.614021 4.607217 4.787272 41 H 4.018372 3.823965 2.724617 3.859937 3.813273 42 H 5.519591 6.129934 5.434742 6.172663 6.057209 43 H 4.997035 5.073686 4.697672 5.095518 5.347396 44 H 2.719049 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732516 4.175738 46 H 6.068601 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511153 2.170152 1.092914 48 H 5.862959 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240629 5.749226 10.281073 6.755799 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122605 8.522774 7.897451 11.846483 8.739528 29 C 6.573672 8.983920 8.545634 12.897840 9.538792 30 C 5.869169 8.214630 7.958929 12.719615 9.088175 31 C 4.527883 6.852952 6.606901 11.479990 7.760444 32 H 6.768049 7.946485 7.060640 8.903935 7.156880 33 H 5.721276 7.616421 7.214049 11.287631 8.079031 34 H 2.423390 4.170880 3.155666 7.093393 3.768644 35 H 2.118877 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603774 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183330 5.881618 4.632053 2.674489 3.407300 40 H 3.779781 4.033575 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638029 10.050815 9.622206 13.915276 10.609183 43 H 6.515034 8.776672 8.662089 13.614940 9.866109 44 H 3.376801 5.133234 5.001461 9.872553 6.121832 45 H 2.554156 3.920927 3.532027 8.118912 4.475621 46 H 2.763858 4.791739 4.182529 8.565543 5.078167 47 H 2.689342 4.480397 4.393031 9.430200 5.579030 48 H 3.434342 5.703699 5.399235 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070194 9.021980 7.912633 6.702626 27 C 8.693324 9.599918 9.351899 8.128945 7.045046 28 C 10.076083 10.982824 10.710408 9.465627 8.406324 29 C 10.839073 11.845463 11.699286 10.509160 9.368507 30 C 10.323069 11.429481 11.446220 10.350764 9.120999 31 C 8.969716 10.100035 10.178276 9.135241 7.873607 32 H 7.940021 8.388803 8.111156 7.339525 6.831168 33 H 9.098705 10.063263 10.119448 9.214413 8.156611 34 H 5.101085 5.995411 5.840152 4.722241 3.528089 35 H 6.800799 8.069983 8.397429 7.540834 6.166302 36 H 2.928285 4.248910 5.272149 5.287064 4.290792 37 H 1.085025 2.132649 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244164 9.036105 8.656838 7.381815 6.399242 42 H 11.916362 12.911702 12.736609 11.525906 10.407252 43 H 11.054650 12.213264 12.312959 11.263354 10.000951 44 H 7.088670 8.245757 8.555110 7.776967 6.541117 45 H 5.419282 6.517969 6.812293 6.091292 4.901654 46 H 6.433249 7.420243 7.299558 6.144505 4.914663 47 H 6.774055 7.930405 8.086450 7.124105 5.812658 48 H 7.825996 8.928266 8.927696 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617074 5.600439 6.418166 7.181302 7.195024 33 H 3.148024 3.671365 4.079965 4.070419 3.593765 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762249 4.039793 4.996891 5.053582 4.100514 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335472 9.140029 10.509824 11.159197 10.518738 38 H 10.049616 10.624910 12.010028 12.843289 12.381200 39 H 8.134110 8.165314 9.447598 10.583596 10.567263 40 H 5.881370 6.107176 7.445992 8.457240 8.301750 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986112 4.051170 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004029 4.723070 5.635209 5.956309 5.402182 48 H 2.662846 3.187461 3.923793 4.232183 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462267 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025810 4.972406 0.000000 35 H 2.829448 7.117592 4.766484 3.474615 0.000000 36 H 7.850858 8.751687 8.539447 5.213479 5.205133 37 H 9.141961 8.403228 9.278420 5.631147 6.814887 38 H 11.035689 9.149067 10.906086 7.020053 8.938929 39 H 9.429247 7.385696 9.487468 5.010187 8.078583 40 H 7.113777 6.459158 7.565705 2.740075 5.624273 41 H 3.368893 5.262553 4.235244 3.170663 4.520359 42 H 3.389605 7.961241 4.837395 6.929718 6.060477 43 H 2.135752 7.984435 4.096579 6.552620 4.572645 44 H 2.806448 5.153989 2.676935 3.641785 2.557002 45 H 4.104402 4.599009 3.786431 2.555022 3.024789 46 H 4.246084 7.405782 6.244993 2.639543 3.062179 47 H 4.424393 8.587176 6.821982 3.871032 2.512283 48 H 3.062546 7.870457 5.725233 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305447 0.000000 38 H 4.707940 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801728 10.082864 7.316248 5.416232 42 H 11.087529 12.242326 13.914833 11.558822 9.475826 43 H 9.723423 11.167129 13.133756 11.532070 9.223435 44 H 6.023899 7.103726 9.055110 8.290336 6.096531 45 H 4.826070 5.525910 7.338675 6.660634 4.587098 46 H 5.803146 6.868295 8.444928 6.372326 4.036990 47 H 5.371102 6.958217 8.858575 7.544090 5.157618 48 H 6.700431 8.105741 9.917376 8.081597 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986090 4.529428 0.000000 45 H 4.562599 7.194341 6.082804 1.772396 0.000000 46 H 3.490522 6.393225 6.056350 4.762133 4.403987 47 H 4.891517 6.870276 5.982081 4.903904 4.822646 48 H 3.550615 5.129082 4.542020 4.412052 4.736131 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602083178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000030 0.000000622 0.000000249 2 9 0.000000319 0.000001074 0.000000640 3 9 -0.000000315 0.000000482 -0.000000049 4 8 -0.000000155 -0.000000005 -0.000000091 5 7 0.000000626 -0.000000266 0.000000445 6 7 0.000000588 -0.000000510 0.000000136 7 7 0.000001046 -0.000000362 0.000000506 8 7 -0.000000143 0.000000040 -0.000000118 9 7 -0.000000403 -0.000002062 -0.000001076 10 6 0.000000829 -0.000000704 0.000000339 11 6 0.000000743 -0.000000078 0.000000679 12 6 0.000000461 0.000000252 0.000000418 13 6 0.000000085 0.000000338 0.000000193 14 6 -0.000000185 0.000000606 0.000000109 15 6 -0.000000520 0.000000816 -0.000000081 16 6 -0.000000118 0.000000404 0.000000096 17 6 -0.000000114 0.000000089 -0.000000024 18 6 -0.000000149 -0.000000064 -0.000000194 19 6 -0.000000569 -0.000001610 -0.000001115 20 6 -0.000000217 -0.000000552 -0.000000366 21 6 -0.000000076 -0.000000658 -0.000000295 22 6 -0.000000052 -0.000001187 -0.000000562 23 6 -0.000000281 -0.000001345 -0.000000682 24 6 -0.000000439 -0.000001126 -0.000000656 25 6 -0.000000378 -0.000000836 -0.000000600 26 6 0.000000015 0.000000561 0.000000237 27 6 -0.000000143 0.000000426 0.000000062 28 6 -0.000000169 0.000000641 0.000000117 29 6 -0.000000029 0.000000982 0.000000365 30 6 0.000000134 0.000001130 0.000000544 31 6 0.000000153 0.000000904 0.000000447 32 1 0.000000898 -0.000001022 0.000000247 33 1 0.000000819 0.000000242 0.000000673 34 1 -0.000000132 -0.000000152 -0.000000144 35 1 -0.000000032 0.000000843 0.000000305 36 1 -0.000000028 0.000000101 0.000000018 37 1 0.000000045 -0.000000568 -0.000000196 38 1 -0.000000080 -0.000001253 -0.000000559 39 1 -0.000000600 -0.000001267 -0.000000924 40 1 -0.000000477 -0.000000570 -0.000000578 41 1 -0.000000255 0.000000140 -0.000000126 42 1 -0.000000045 0.000001138 0.000000406 43 1 0.000000249 0.000001401 0.000000725 44 1 0.000000560 0.000000393 0.000000582 45 1 0.000000470 0.000000081 0.000000337 46 1 -0.000000670 0.000000528 -0.000000278 47 1 -0.000000676 0.000000979 -0.000000122 48 1 -0.000000559 0.000000981 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 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 0.000000197 RMS 0.000000030 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -8.64D-12 DEPred=-7.42D-12 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.28889157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.687288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976596 6.695385 2 9 0 -1.994761 10.815138 2.800213 3 9 0 2.386989 9.360144 -0.036060 4 8 0 1.081035 8.426393 4.479608 5 7 0 1.111827 11.204074 5.090520 6 7 0 2.122459 10.931589 5.940778 7 7 0 2.691263 12.623066 4.552813 8 7 0 -0.489716 7.380873 6.490455 9 7 0 3.765526 4.212407 11.970410 10 6 0 3.042683 11.807290 5.578966 11 6 0 1.467966 12.209512 4.271978 12 6 0 -0.110350 10.433929 5.116190 13 6 0 -0.055257 9.193683 4.184244 14 6 0 -1.352898 8.342843 4.379037 15 6 0 -1.366131 7.118938 3.456151 16 6 0 -1.476023 7.894194 5.808475 17 6 0 -2.183968 7.277341 8.050510 18 6 0 -0.864692 7.031794 7.769186 19 6 0 2.980427 4.692471 11.260121 20 6 0 0.122878 6.437198 8.679385 21 6 0 -0.115395 6.360286 10.059253 22 6 0 0.815455 5.786649 10.908693 23 6 0 2.015180 5.282165 10.387292 24 6 0 2.268710 5.360217 9.011606 25 6 0 1.328076 5.933216 8.170887 26 6 0 0.068976 9.646648 2.734864 27 6 0 1.185373 9.289434 1.978296 28 6 0 1.299915 9.719918 0.665792 29 6 0 0.336111 10.505731 0.054415 30 6 0 -0.782375 10.869076 0.796880 31 6 0 -0.895018 10.438606 2.108458 32 1 0 4.000067 11.862239 6.079870 33 1 0 0.813333 12.606008 3.508329 34 1 0 0.898009 7.979855 5.329452 35 1 0 -2.211514 8.977303 4.142470 36 1 0 -2.733965 7.069980 8.957301 37 1 0 -1.029295 6.766943 10.479604 38 1 0 0.623725 5.734117 11.974937 39 1 0 3.197110 4.969610 8.608870 40 1 0 1.518943 5.987346 7.104959 41 1 0 1.958299 8.675421 2.423411 42 1 0 0.459679 10.823446 -0.974741 43 1 0 -1.569165 11.481959 0.371110 44 1 0 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6.333831 9.519681 4.973118 5.919716 18 C 2.540641 6.346766 8.770205 4.068425 5.337583 19 C 8.183175 11.567609 12.236954 7.970270 9.162784 20 C 3.979681 7.629903 9.467249 4.744796 6.048229 21 C 4.695256 8.721892 10.824806 6.068994 7.046749 22 C 6.069253 9.946379 11.620121 6.954992 7.955342 23 C 6.759236 10.210641 11.198859 6.757184 7.996302 24 C 6.292593 9.301331 9.893112 5.599197 7.131897 25 C 4.977816 7.982390 8.956513 4.461222 6.108794 26 C 5.260868 2.372478 3.623988 2.357418 3.010353 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143128 30 C 6.922458 2.342249 3.607704 4.795986 4.704845 31 C 5.602153 1.352677 4.066154 3.684582 3.675059 32 H 7.998885 6.913070 6.801993 4.783997 3.123128 33 H 6.772056 3.405002 5.057145 4.299329 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240122 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036871 6.843453 37 H 4.419113 8.734589 11.356711 6.573220 7.301696 38 H 6.765921 10.809662 12.669697 7.977308 8.806468 39 H 7.118197 9.739930 9.729744 5.786012 7.456255 40 H 4.921997 7.361014 7.945026 3.610150 5.606956 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112083 43 H 7.364168 2.554668 4.507664 5.765397 5.434866 44 H 4.146858 2.310684 6.149818 3.359343 2.072134 45 H 3.494258 3.840524 6.765637 2.719265 2.043480 46 H 4.204414 4.648744 5.471398 2.622319 5.176757 47 H 3.462208 4.386517 6.569989 3.940022 5.954566 48 H 4.608827 3.468041 4.877588 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430681 0.000000 9 N 9.176248 11.265610 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952653 0.000000 11 C 2.201441 1.321495 5.663030 11.335710 2.085602 12 C 2.431676 3.599826 3.369521 10.035441 3.470145 13 C 3.293657 4.409068 2.965407 10.001793 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734103 6.925354 3.169182 10.357337 6.776772 16 C 4.710875 6.426911 1.304377 8.888129 5.981948 17 C 6.029080 8.036077 2.305424 7.756024 7.344852 18 C 5.241616 7.365608 1.377539 6.858436 6.547519 19 C 8.243670 10.390665 6.482214 1.162477 9.104946 20 C 5.630083 7.867030 2.461140 5.389751 6.853886 21 C 6.547262 8.798899 3.730688 4.829850 7.727632 22 C 7.270408 9.521158 4.875023 3.508333 8.343540 23 C 7.190201 9.401439 5.085707 2.591207 8.170252 24 C 6.363297 8.532781 4.248313 3.508909 7.344849 25 C 5.530656 7.726761 2.867740 4.831016 6.645501 26 C 4.018177 4.363529 4.421576 11.335376 4.647604 27 C 4.390452 4.473136 5.177654 11.501118 4.770118 28 C 5.474504 5.047083 6.526914 12.814300 5.615482 29 C 6.166171 5.501403 7.202037 13.905313 6.288104 30 C 5.907762 5.408297 6.683562 13.778331 6.195133 31 C 4.902539 4.858822 5.358722 12.559631 5.424318 32 H 2.100207 2.150286 6.356836 9.657815 1.081900 33 H 3.230216 2.148920 6.155732 12.279038 3.145710 34 H 3.253571 5.037691 1.905908 8.155896 4.394445 35 H 5.082959 6.123495 3.320574 10.941018 6.138317 36 H 6.899006 8.925770 3.349423 7.712842 8.199081 37 H 6.919449 9.124888 4.072022 5.633690 8.124184 38 H 8.103764 10.335388 5.833618 3.490922 9.145667 39 H 6.619576 8.676571 4.888206 3.492334 7.480511 40 H 5.115182 7.205593 2.520763 5.645365 6.206625 41 H 4.181998 4.544831 4.920313 10.692509 4.576245 42 H 7.113434 6.226753 8.275374 14.906757 7.112731 43 H 6.704641 6.077830 7.445167 14.691803 6.963961 44 H 3.259579 3.955577 4.080084 10.965181 4.116276 45 H 2.520677 4.186071 2.760383 9.208950 3.749306 46 H 5.634809 6.959335 2.985571 9.629315 6.662745 47 H 6.634123 7.914803 3.468629 10.540042 7.738632 48 H 6.076926 6.932233 4.175815 11.318474 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965564 2.519002 1.503242 2.479219 17 C 7.206957 4.782695 4.811630 3.912248 4.669270 18 C 6.669371 4.379719 4.263889 3.667466 4.342960 19 C 10.374371 8.959080 8.918762 8.913598 9.256471 20 C 7.386075 5.359535 5.276005 4.929746 5.473947 21 C 8.379322 6.405347 6.522844 6.142215 6.763199 22 C 9.258775 7.483810 7.588427 7.339775 7.878750 23 C 9.256600 7.670924 7.620006 7.537296 7.927656 24 C 8.367682 6.824716 6.587845 6.593391 6.867915 25 C 7.390058 5.626425 5.332689 5.231831 5.558186 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723935 3.582617 2.532694 3.619725 3.661322 28 C 4.385304 4.722785 3.806957 4.766753 4.653923 29 C 4.687409 5.081933 4.350877 5.121834 5.093113 30 C 4.351679 4.392881 3.848360 4.420316 4.634223 31 C 3.660686 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081162 2.855930 3.585425 4.860583 5.904297 34 H 4.396942 2.661718 1.921872 2.470148 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125470 5.740526 5.870916 4.948538 5.668864 37 H 8.625108 6.561818 6.816844 6.309128 7.040330 38 H 10.098468 8.346826 8.551287 8.271045 8.857030 39 H 8.614799 7.279897 6.928059 7.069142 7.210638 40 H 6.836939 5.136331 4.614031 4.607222 4.787270 41 H 4.018386 3.823966 2.724617 3.859936 3.813270 42 H 5.519591 6.129934 5.434742 6.172662 6.057207 43 H 4.997027 5.073686 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188455 2.810202 4.221158 45 H 3.299644 1.091392 2.176352 2.732520 4.175740 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716594 1.401809 26 C 3.860725 6.240630 5.749225 10.281070 6.755798 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214631 7.958929 12.719612 9.088174 31 C 4.527883 6.852954 6.606900 11.479986 7.760443 32 H 6.768057 7.946509 7.060656 8.903945 7.156895 33 H 5.721277 7.616424 7.214050 11.287631 8.079032 34 H 2.423392 4.170882 3.155667 7.093390 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825941 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183332 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033572 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622205 13.915274 10.609183 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376797 5.133234 5.001456 9.872541 6.121824 45 H 2.554160 3.920936 3.532027 8.118900 4.475616 46 H 2.763857 4.791734 4.182527 8.565545 5.078167 47 H 2.689343 4.480394 4.393031 9.430205 5.579032 48 H 3.434341 5.703697 5.399234 10.233821 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070188 9.021978 7.912636 6.702631 27 C 8.693318 9.599913 9.351898 8.128949 7.045051 28 C 10.076078 10.982819 10.710407 9.465631 8.406328 29 C 10.839067 11.845457 11.699285 10.509164 9.368511 30 C 10.323062 11.429474 11.446217 10.350766 9.121003 31 C 8.969708 10.100028 10.178273 9.135244 7.873611 32 H 7.940026 8.388807 8.111167 7.339548 6.831193 33 H 9.098692 10.063252 10.119449 9.214427 8.156627 34 H 5.101079 5.995406 5.840150 4.722244 3.528093 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036100 8.656837 7.381819 6.399246 42 H 11.916356 12.911696 12.736608 11.525910 10.407256 43 H 11.054642 12.213256 12.312956 11.263356 10.000954 44 H 7.088653 8.245739 8.555099 7.776965 6.541117 45 H 5.419267 6.517953 6.812282 6.091290 4.901655 46 H 6.433251 7.420246 7.299560 6.144505 4.914661 47 H 6.774062 7.930412 8.086455 7.124106 5.812657 48 H 7.825997 8.928268 8.927697 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600423 6.418146 7.181281 7.195006 33 H 3.148035 3.671387 4.079987 4.070433 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335460 9.140019 10.509814 11.159186 10.518726 38 H 10.049607 10.624902 12.010021 12.843281 12.381190 39 H 8.134117 8.165322 9.447606 10.583603 10.567270 40 H 5.881380 6.107187 7.446002 8.457250 8.301760 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051173 45 H 3.459951 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732510 5.438059 5.221072 47 H 4.004028 4.723067 5.635206 5.956306 5.402182 48 H 2.662845 3.187457 3.923789 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025813 4.972418 0.000000 35 H 2.829448 7.117592 4.766480 3.474616 0.000000 36 H 7.850861 8.751717 8.539451 5.213482 5.205135 37 H 9.141949 8.403225 9.278396 5.631138 6.814881 38 H 11.035679 9.149064 10.906066 7.020045 8.938925 39 H 9.429253 7.385724 9.487491 5.010193 8.078586 40 H 7.113787 6.459192 7.565733 2.740087 5.624277 41 H 3.368893 5.262539 4.235269 3.170663 4.520358 42 H 3.389605 7.961217 4.837408 6.929718 6.060475 43 H 2.135752 7.984417 4.096576 6.552621 4.572644 44 H 2.806451 5.153991 2.676929 3.641784 2.557001 45 H 4.104403 4.599012 3.786427 2.555019 3.024795 46 H 4.246085 7.405778 6.245003 2.639541 3.062179 47 H 4.424393 8.587175 6.821985 3.871032 2.512282 48 H 3.062547 7.870447 5.725240 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305483 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801719 10.082857 7.316256 5.416242 42 H 11.087530 12.242315 13.914824 11.558829 9.475836 43 H 9.723425 11.167117 13.133745 11.532076 9.223444 44 H 6.023902 7.103701 9.055088 8.290339 6.096541 45 H 4.826082 5.525889 7.338654 6.660636 4.587109 46 H 5.803139 6.868298 8.444932 6.372326 4.036986 47 H 5.371096 6.958225 8.858584 7.544090 5.157613 48 H 6.700428 8.105741 9.917378 8.081597 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490519 6.393225 6.056352 4.762131 4.403987 47 H 4.891513 6.870273 5.982081 4.903902 4.822650 48 H 3.550609 5.129080 4.542022 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601358995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2201 1115. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000004 0.000000606 0.000000217 2 9 0.000000305 0.000001059 0.000000649 3 9 -0.000000320 0.000000497 -0.000000045 4 8 -0.000000097 -0.000000038 -0.000000072 5 7 0.000000642 -0.000000161 0.000000408 6 7 0.000000646 -0.000000502 0.000000268 7 7 0.000000996 -0.000000489 0.000000620 8 7 -0.000000253 0.000000079 -0.000000209 9 7 -0.000000488 -0.000002017 -0.000001152 10 6 0.000000842 -0.000000640 0.000000289 11 6 0.000000770 -0.000000027 0.000000540 12 6 0.000000450 0.000000146 0.000000416 13 6 -0.000000028 0.000000332 0.000000131 14 6 -0.000000127 0.000000697 0.000000150 15 6 -0.000000534 0.000000756 -0.000000088 16 6 -0.000000033 0.000000285 0.000000045 17 6 -0.000000089 0.000000153 0.000000066 18 6 -0.000000167 -0.000000135 -0.000000150 19 6 -0.000000296 -0.000001775 -0.000000855 20 6 -0.000000193 -0.000000541 -0.000000336 21 6 -0.000000109 -0.000000720 -0.000000341 22 6 -0.000000227 -0.000001072 -0.000000549 23 6 -0.000000319 -0.000001323 -0.000000762 24 6 -0.000000450 -0.000001125 -0.000000813 25 6 -0.000000390 -0.000000727 -0.000000584 26 6 0.000000018 0.000000573 0.000000235 27 6 -0.000000155 0.000000426 0.000000068 28 6 -0.000000160 0.000000621 0.000000132 29 6 -0.000000030 0.000000989 0.000000354 30 6 0.000000137 0.000001119 0.000000521 31 6 0.000000181 0.000000904 0.000000495 32 1 0.000000864 -0.000001027 0.000000253 33 1 0.000000801 0.000000254 0.000000659 34 1 -0.000000150 -0.000000090 -0.000000168 35 1 -0.000000019 0.000000867 0.000000328 36 1 -0.000000017 0.000000140 0.000000036 37 1 0.000000049 -0.000000569 -0.000000187 38 1 -0.000000069 -0.000001259 -0.000000519 39 1 -0.000000570 -0.000001297 -0.000000932 40 1 -0.000000473 -0.000000599 -0.000000577 41 1 -0.000000244 0.000000154 -0.000000132 42 1 -0.000000047 0.000001141 0.000000408 43 1 0.000000243 0.000001399 0.000000720 44 1 0.000000598 0.000000445 0.000000557 45 1 0.000000449 -0.000000008 0.000000353 46 1 -0.000000695 0.000000538 -0.000000294 47 1 -0.000000679 0.000000981 -0.000000114 48 1 -0.000000566 0.000000979 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 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 0.000000112 RMS 0.000000022 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.09D-11 DEPred=-4.69D-12 R=-4.46D+00 Trust test=-4.46D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.10018926D-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= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 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0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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=-1.205828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976606 6.695389 2 9 0 -1.994764 10.815132 2.800208 3 9 0 2.386994 9.360147 -0.036057 4 8 0 1.081037 8.426396 4.479610 5 7 0 1.111823 11.204078 5.090519 6 7 0 2.122454 10.931596 5.940780 7 7 0 2.691256 12.623074 4.552816 8 7 0 -0.489715 7.380872 6.490455 9 7 0 3.765522 4.212391 11.970405 10 6 0 3.042676 11.807300 5.578970 11 6 0 1.467961 12.209517 4.271978 12 6 0 -0.110353 10.433931 5.116187 13 6 0 -0.055257 9.193684 4.184244 14 6 0 -1.352897 8.342842 4.379037 15 6 0 -1.366127 7.118936 3.456153 16 6 0 -1.476022 7.894196 5.808475 17 6 0 -2.183964 7.277352 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980425 4.692459 11.260117 20 6 0 0.122880 6.437198 8.679385 21 6 0 -0.115390 6.360292 10.059255 22 6 0 0.815459 5.786651 10.908693 23 6 0 2.015179 5.282157 10.387290 24 6 0 2.268705 5.360204 9.011603 25 6 0 1.328073 5.933207 8.170885 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185376 9.289435 1.978297 28 6 0 1.299919 9.719918 0.665793 29 6 0 0.336113 10.505728 0.054414 30 6 0 -0.782375 10.869070 0.796877 31 6 0 -0.895019 10.438602 2.108455 32 1 0 4.000058 11.862251 6.079877 33 1 0 0.813329 12.606010 3.508327 34 1 0 0.898009 7.979858 5.329454 35 1 0 -2.211513 8.977300 4.142469 36 1 0 -2.733960 7.069996 8.957307 37 1 0 -1.029286 6.766957 10.479607 38 1 0 0.623732 5.734123 11.974938 39 1 0 3.197101 4.969589 8.608865 40 1 0 1.518936 5.987333 7.104957 41 1 0 1.958303 8.675426 2.423414 42 1 0 0.459681 10.823441 -0.974743 43 1 0 -1.569166 11.481950 0.371104 44 1 0 -0.941529 11.084425 4.839189 45 1 0 -0.251353 10.109632 6.148702 46 1 0 -0.485231 6.498885 3.638142 47 1 0 -2.260582 6.517141 3.635746 48 1 0 -1.365660 7.427279 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441368 3.879134 5.595349 2.844235 0.000000 6 N 5.931135 5.179598 6.185630 3.081492 1.348542 7 N 7.626776 5.319687 5.638885 4.495583 2.190270 8 N 2.553703 5.260915 7.401915 2.757513 4.375116 9 N 9.342812 12.683437 13.136014 9.004238 10.161626 10 C 7.211562 5.837955 6.160115 4.060435 2.081023 11 C 6.590679 4.012590 5.246208 3.808520 1.344526 12 C 4.083920 3.009996 5.825408 2.419677 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712547 3.806220 5.595041 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262361 17 C 1.713050 6.333829 9.519681 4.973116 5.919709 18 C 2.540641 6.346766 8.770205 4.068424 5.337582 19 C 8.183175 11.567613 12.236953 7.970272 9.162794 20 C 3.979681 7.629904 9.467248 4.744796 6.048232 21 C 4.695256 8.721892 10.824804 6.068992 7.046748 22 C 6.069253 9.946381 11.620119 6.954991 7.955344 23 C 6.759236 10.210644 11.198858 6.757185 7.996310 24 C 6.292592 9.301335 9.893113 5.599201 7.131910 25 C 4.977815 7.982393 8.956514 4.461225 6.108805 26 C 5.260866 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607704 4.795986 4.704846 31 C 5.602150 1.352677 4.066154 3.684582 3.675061 32 H 7.998875 6.913073 6.801996 4.783998 3.123128 33 H 6.772049 3.405006 5.057145 4.299329 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240123 35 H 2.843547 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244468 10.599508 6.036869 6.843444 37 H 4.419114 8.734588 11.356707 6.573216 7.301689 38 H 6.765921 10.809664 12.669694 7.977305 8.806467 39 H 7.118197 9.739935 9.729746 5.786017 7.456272 40 H 4.921996 7.361018 7.945029 3.610157 5.606972 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364165 2.554668 4.507664 5.765397 5.434868 44 H 4.146851 2.310684 6.149815 3.359343 2.072134 45 H 3.494248 3.840523 6.765637 2.719266 2.043480 46 H 4.204418 4.648743 5.471402 2.622320 5.176758 47 H 3.462215 4.386514 6.569992 3.940022 5.954566 48 H 4.608831 3.468039 4.877591 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442207 6.430684 0.000000 9 N 9.176261 11.265623 7.627330 0.000000 10 C 1.320823 1.357194 5.736013 9.952667 0.000000 11 C 2.201441 1.321495 5.663033 11.335722 2.085602 12 C 2.431676 3.599826 3.369524 10.035450 3.470145 13 C 3.293657 4.409069 2.965409 10.001796 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734104 6.925357 3.169180 10.357332 6.776773 16 C 4.710873 6.426910 1.304377 8.888129 5.981947 17 C 6.029072 8.036069 2.305424 7.756024 7.344843 18 C 5.241614 7.365606 1.377539 6.858436 6.547517 19 C 8.243681 10.390676 6.482215 1.162477 9.104958 20 C 5.630085 7.867032 2.461140 5.389751 6.853888 21 C 6.547259 8.798896 3.730688 4.829850 7.727627 22 C 7.270409 9.521159 4.875023 3.508333 8.343539 23 C 7.190209 9.401448 5.085707 2.591207 8.170262 24 C 6.363312 8.532796 4.248313 3.508909 7.344865 25 C 5.530669 7.726772 2.867740 4.831016 6.645514 26 C 4.018179 4.363532 4.421577 11.335379 4.647607 27 C 4.390453 4.473138 5.177655 11.501119 4.770121 28 C 5.474506 5.047086 6.526914 12.814301 5.615485 29 C 6.166173 5.501407 7.202037 13.905315 6.288108 30 C 5.907765 5.408301 6.683562 13.778333 6.195136 31 C 4.902540 4.858826 5.358723 12.559634 5.424321 32 H 2.100207 2.150286 6.356838 9.657831 1.081900 33 H 3.230217 2.148920 6.155735 12.279049 3.145710 34 H 3.253573 5.037693 1.905908 8.155898 4.394447 35 H 5.082958 6.123496 3.320574 10.941019 6.138318 36 H 6.898995 8.925759 3.349423 7.712842 8.199069 37 H 6.919438 9.124878 4.072022 5.633690 8.124172 38 H 8.103761 10.335385 5.833618 3.490922 9.145663 39 H 6.619597 8.676592 4.888206 3.492335 7.480535 40 H 5.115201 7.205610 2.520762 5.645366 6.206644 41 H 4.181999 4.544832 4.920313 10.692509 4.576247 42 H 7.113436 6.226758 8.275374 14.906758 7.112735 43 H 6.704643 6.077835 7.445167 14.691806 6.963965 44 H 3.259579 3.955576 4.080088 10.965192 4.116275 45 H 2.520677 4.186071 2.760387 9.208961 3.749306 46 H 5.634810 6.959339 2.985568 9.629308 6.662748 47 H 6.634123 7.914805 3.468626 10.540035 7.738633 48 H 6.076927 6.932236 4.175812 11.318468 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883166 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206951 4.782690 4.811628 3.912249 4.669273 18 C 6.669370 4.379719 4.263889 3.667465 4.342960 19 C 10.374381 8.959089 8.918765 8.913598 9.256466 20 C 7.386078 5.359538 5.276006 4.929746 5.473944 21 C 8.379320 6.405347 6.522843 6.142215 6.763198 22 C 9.258777 7.483813 7.588427 7.339774 7.878747 23 C 9.256608 7.670931 7.620008 7.537296 7.927651 24 C 8.367695 6.824726 6.587849 6.593390 6.867909 25 C 7.390068 5.626434 5.332693 5.231831 5.558180 26 C 3.299724 2.514494 1.523586 2.534746 2.994847 27 C 3.723936 3.582616 2.532694 3.619726 3.661324 28 C 4.385306 4.722784 3.806957 4.766754 4.653925 29 C 4.687411 5.081933 4.350877 5.121835 5.093114 30 C 4.351682 4.392881 3.848360 4.420316 4.634223 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628214 7.627511 33 H 1.081163 2.855930 3.585426 4.860584 5.904298 34 H 4.396943 2.661719 1.921873 2.470147 3.062149 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125461 5.740520 5.870914 4.948538 5.668867 37 H 8.625101 6.561814 6.816842 6.309128 7.040331 38 H 10.098467 8.346827 8.551286 8.271045 8.857028 39 H 8.614817 7.279910 6.928065 7.069142 7.210631 40 H 6.836954 5.136343 4.614037 4.607221 4.787263 41 H 4.018385 3.823965 2.724617 3.859937 3.813273 42 H 5.519593 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697672 5.095517 5.347396 44 H 2.719045 1.091203 2.188454 2.810202 4.221158 45 H 3.299644 1.091392 2.176352 2.732518 4.175740 46 H 6.068610 4.220159 2.782993 2.168398 1.092503 47 H 6.834469 4.707062 3.511153 2.170152 1.092914 48 H 5.862962 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281073 6.755798 27 C 4.868264 7.229989 6.544777 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983920 8.545633 12.897839 9.538791 30 C 5.869169 8.214630 7.958928 12.719614 9.088174 31 C 4.527883 6.852952 6.606900 11.479989 7.760443 32 H 6.768056 7.946499 7.060653 8.903958 7.156896 33 H 5.721277 7.616418 7.214050 11.287641 8.079035 34 H 2.423391 4.170880 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825942 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673954 3.406733 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033571 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050814 9.622205 13.915275 10.609183 43 H 6.515034 8.776671 8.662088 13.614939 9.866108 44 H 3.376797 5.133231 5.001458 9.872551 6.121829 45 H 2.554158 3.920929 3.532027 8.118911 4.475620 46 H 2.763857 4.791736 4.182526 8.565538 5.078163 47 H 2.689343 4.480398 4.393031 9.430198 5.579030 48 H 3.434341 5.703699 5.399233 10.233816 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070187 9.021979 7.912639 6.702633 27 C 8.693316 9.599912 9.351898 8.128951 7.045053 28 C 10.076076 10.982818 10.710407 9.465632 8.406330 29 C 10.839065 11.845456 11.699286 10.509166 9.368513 30 C 10.323061 11.429474 11.446219 10.350769 9.121005 31 C 8.969708 10.100029 10.178276 9.135247 7.873613 32 H 7.940020 8.388805 8.111177 7.339565 6.831207 33 H 9.098691 10.063254 10.119457 9.214438 8.156636 34 H 5.101078 5.995405 5.840151 4.722247 3.528097 35 H 6.800796 8.069981 8.397429 7.540836 6.166305 36 H 2.928289 4.248912 5.272148 5.287059 4.290787 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036098 8.656837 7.381821 6.399248 42 H 11.916355 12.911696 12.736608 11.525911 10.407257 43 H 11.054642 12.213257 12.312958 11.263359 10.000956 44 H 7.088655 8.245744 8.555107 7.776976 6.541127 45 H 5.419268 6.517957 6.812291 6.091302 4.901666 46 H 6.433248 7.420242 7.299553 6.144497 4.914654 47 H 6.774062 7.930410 8.086449 7.124099 5.812650 48 H 7.825996 8.928265 8.927692 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600426 6.418150 7.181285 7.195010 33 H 3.148037 3.671387 4.079987 4.070435 3.593772 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100514 36 H 7.294819 8.306243 9.593928 10.024525 9.210552 37 H 8.335458 9.140016 10.509811 11.159184 10.518724 38 H 10.049605 10.624900 12.010018 12.843279 12.381190 39 H 8.134121 8.165325 9.447609 10.583606 10.567274 40 H 5.881384 6.107191 7.446005 8.457252 8.301763 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651463 4.732512 5.438061 5.221073 47 H 4.004029 4.723069 5.635208 5.956307 5.402181 48 H 2.662845 3.187459 3.923791 4.232182 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462256 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025815 4.972420 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850859 8.751704 8.539444 5.213479 5.205135 37 H 9.141947 8.403211 9.278390 5.631135 6.814881 38 H 11.035679 9.149059 10.906066 7.020044 8.938925 39 H 9.429257 7.385751 9.487507 5.010198 8.078587 40 H 7.113790 6.459212 7.565747 2.740095 5.624277 41 H 3.368893 5.262541 4.235268 3.170663 4.520359 42 H 3.389605 7.961222 4.837410 6.929718 6.060476 43 H 2.135752 7.984421 4.096580 6.552620 4.572644 44 H 2.806449 5.153990 2.676928 3.641785 2.557001 45 H 4.104403 4.599012 3.786427 2.555021 3.024793 46 H 4.246086 7.405781 6.245006 2.639540 3.062179 47 H 4.424392 8.587176 6.821986 3.871032 2.512282 48 H 3.062546 7.870450 5.725242 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301635 4.959088 4.305484 0.000000 40 H 4.763453 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801715 10.082854 7.316260 5.416247 42 H 11.087529 12.242313 13.914823 11.558832 9.475838 43 H 9.723423 11.167115 13.133746 11.532080 9.223447 44 H 6.023898 7.103700 9.055092 8.290352 6.096552 45 H 4.826074 5.525885 7.338656 6.660652 4.587123 46 H 5.803143 6.868297 8.444929 6.372316 4.036976 47 H 5.371102 6.958227 8.858583 7.544079 5.157603 48 H 6.700431 8.105742 9.917376 8.081590 5.697149 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490524 6.393227 6.056351 4.762132 4.403987 47 H 4.891517 6.870274 5.982080 4.903902 4.822648 48 H 3.550612 5.129081 4.542021 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599962918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000003 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2600 479. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 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 0.000000569 0.000000210 2 9 0.000000322 0.000001069 0.000000637 3 9 -0.000000303 0.000000476 -0.000000061 4 8 -0.000000126 -0.000000017 -0.000000078 5 7 0.000000544 -0.000000209 0.000000447 6 7 0.000000672 -0.000000533 0.000000291 7 7 0.000001006 -0.000000482 0.000000613 8 7 -0.000000177 0.000000038 -0.000000238 9 7 -0.000000439 -0.000002041 -0.000001104 10 6 0.000000822 -0.000000597 0.000000220 11 6 0.000000831 -0.000000013 0.000000555 12 6 0.000000408 0.000000164 0.000000361 13 6 0.000000036 0.000000356 0.000000135 14 6 -0.000000153 0.000000600 0.000000176 15 6 -0.000000543 0.000000804 -0.000000085 16 6 -0.000000178 0.000000436 0.000000081 17 6 -0.000000112 0.000000155 -0.000000018 18 6 -0.000000159 -0.000000112 -0.000000083 19 6 -0.000000438 -0.000001686 -0.000000998 20 6 -0.000000175 -0.000000550 -0.000000358 21 6 -0.000000088 -0.000000744 -0.000000309 22 6 -0.000000154 -0.000001111 -0.000000552 23 6 -0.000000318 -0.000001323 -0.000000715 24 6 -0.000000443 -0.000001129 -0.000000747 25 6 -0.000000376 -0.000000742 -0.000000582 26 6 0.000000034 0.000000554 0.000000222 27 6 -0.000000182 0.000000426 0.000000086 28 6 -0.000000179 0.000000646 0.000000129 29 6 -0.000000002 0.000000979 0.000000343 30 6 0.000000114 0.000001143 0.000000552 31 6 0.000000176 0.000000885 0.000000483 32 1 0.000000875 -0.000001045 0.000000248 33 1 0.000000816 0.000000239 0.000000696 34 1 -0.000000125 -0.000000123 -0.000000154 35 1 0.000000003 0.000000861 0.000000331 36 1 -0.000000033 0.000000117 0.000000031 37 1 0.000000045 -0.000000580 -0.000000193 38 1 -0.000000068 -0.000001258 -0.000000550 39 1 -0.000000581 -0.000001276 -0.000000922 40 1 -0.000000469 -0.000000591 -0.000000577 41 1 -0.000000261 0.000000143 -0.000000134 42 1 -0.000000047 0.000001142 0.000000403 43 1 0.000000245 0.000001408 0.000000716 44 1 0.000000579 0.000000420 0.000000617 45 1 0.000000480 0.000000048 0.000000333 46 1 -0.000000681 0.000000537 -0.000000294 47 1 -0.000000669 0.000000976 -0.000000122 48 1 -0.000000566 0.000000971 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 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 0.000000119 RMS 0.000000022 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -4.87D-11 DEPred=-1.21D-12 R= 4.04D+01 Trust test= 4.04D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.28498790D-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= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 -0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10849 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00000 0.00000 -1.56081 D15 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 D16 0.53667 0.00000 0.00000 0.00000 0.00000 0.53667 D17 1.54076 0.00000 0.00000 -0.00000 -0.00000 1.54076 D18 -0.60481 -0.00000 0.00000 -0.00000 -0.00000 -0.60481 D19 -2.64494 0.00000 0.00000 -0.00000 -0.00000 -2.64494 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 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 0.00081 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 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.014022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976590 6.695382 2 9 0 -1.994761 10.815140 2.800215 3 9 0 2.386986 9.360144 -0.036062 4 8 0 1.081034 8.426390 4.479606 5 7 0 1.111829 11.204070 5.090522 6 7 0 2.122461 10.931582 5.940780 7 7 0 2.691267 12.623061 4.552817 8 7 0 -0.489717 7.380873 6.490454 9 7 0 3.765529 4.212418 11.970412 10 6 0 3.042686 11.807283 5.578969 11 6 0 1.467969 12.209509 4.271982 12 6 0 -0.110349 10.433926 5.116190 13 6 0 -0.055258 9.193682 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366134 7.118939 3.456148 16 6 0 -1.476025 7.894192 5.808473 17 6 0 -2.183970 7.277336 8.050508 18 6 0 -0.864693 7.031793 7.769184 19 6 0 2.980430 4.692480 11.260122 20 6 0 0.122878 6.437198 8.679384 21 6 0 -0.115396 6.360286 10.059252 22 6 0 0.815455 5.786652 10.908693 23 6 0 2.015182 5.282171 10.387293 24 6 0 2.268713 5.360223 9.011607 25 6 0 1.328078 5.933220 8.170887 26 6 0 0.068976 9.646648 2.734864 27 6 0 1.185372 9.289433 1.978295 28 6 0 1.299914 9.719918 0.665792 29 6 0 0.336110 10.505734 0.054416 30 6 0 -0.782375 10.869079 0.796882 31 6 0 -0.895018 10.438608 2.108459 32 1 0 4.000070 11.862229 6.079873 33 1 0 0.813337 12.606007 3.508333 34 1 0 0.898008 7.979853 5.329451 35 1 0 -2.211515 8.977303 4.142470 36 1 0 -2.733967 7.069974 8.957298 37 1 0 -1.029298 6.766941 10.479602 38 1 0 0.623725 5.734120 11.974937 39 1 0 3.197114 4.969618 8.608872 40 1 0 1.518945 5.987350 7.104959 41 1 0 1.958297 8.675419 2.423409 42 1 0 0.459678 10.823449 -0.974740 43 1 0 -1.569164 11.481964 0.371112 44 1 0 -0.941525 11.084423 4.839195 45 1 0 -0.251347 10.109625 6.148704 46 1 0 -0.485238 6.498886 3.638135 47 1 0 -2.260589 6.517145 3.635741 48 1 0 -1.365667 7.427284 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634467 4.241108 4.792563 0.000000 5 N 5.441380 3.879132 5.595350 2.844234 0.000000 6 N 5.931148 5.179596 6.185631 3.081490 1.348542 7 N 7.626789 5.319684 5.638885 4.495581 2.190270 8 N 2.553703 5.260914 7.401915 2.757512 4.375111 9 N 9.342813 12.683430 13.136014 9.004235 10.161605 10 C 7.211574 5.837953 6.160114 4.060432 2.081023 11 C 6.590691 4.012588 5.246209 3.808519 1.344526 12 C 4.083931 3.009995 5.825410 2.419677 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874924 2.437443 3.842879 15 C 3.712540 3.806222 5.595037 2.957284 5.049730 16 C 1.734629 4.225002 7.157545 2.930473 4.262362 17 C 1.713050 6.333832 9.519681 4.973119 5.919716 18 C 2.540641 6.346765 8.770205 4.068425 5.337581 19 C 8.183175 11.567606 12.236953 7.970269 9.162775 20 C 3.979681 7.629902 9.467248 4.744795 6.048225 21 C 4.695255 8.721890 10.824806 6.068994 7.046745 22 C 6.069253 9.946377 11.620121 6.954991 7.955336 23 C 6.759236 10.210639 11.198858 6.757182 7.996294 24 C 6.292593 9.301328 9.893112 5.599195 7.131888 25 C 4.977816 7.982388 8.956512 4.461220 6.108787 26 C 5.260869 2.372478 3.623988 2.357417 3.010353 27 C 6.418399 3.621681 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143129 30 C 6.922459 2.342249 3.607705 4.795986 4.704845 31 C 5.602154 1.352677 4.066154 3.684582 3.675060 32 H 7.998887 6.913071 6.801995 4.783995 3.123128 33 H 6.772060 3.405003 5.057147 4.299329 2.134911 34 H 4.096913 4.775353 5.736810 0.977307 3.240120 35 H 2.843548 2.286105 6.225183 3.355301 4.111193 36 H 2.447725 7.244472 10.599507 6.036872 6.843454 37 H 4.419113 8.734588 11.356711 6.573220 7.301693 38 H 6.765921 10.809660 12.669697 7.977307 8.806462 39 H 7.118198 9.739927 9.729743 5.786009 7.456245 40 H 4.921997 7.361013 7.945025 3.610147 5.606949 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364169 2.554668 4.507664 5.765397 5.434867 44 H 4.146862 2.310684 6.149818 3.359343 2.072134 45 H 3.494261 3.840523 6.765638 2.719266 2.043480 46 H 4.204412 4.648744 5.471398 2.622319 5.176757 47 H 3.462205 4.386517 6.569988 3.940022 5.954566 48 H 4.608826 3.468041 4.877587 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430678 0.000000 9 N 9.176236 11.265596 7.627330 0.000000 10 C 1.320823 1.357194 5.736007 9.952639 0.000000 11 C 2.201441 1.321496 5.663027 11.335699 2.085602 12 C 2.431676 3.599826 3.369518 10.035435 3.470145 13 C 3.293657 4.409068 2.965406 10.001790 4.286423 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734103 6.925355 3.169184 10.357341 6.776771 16 C 4.710875 6.426911 1.304377 8.888129 5.981948 17 C 6.029080 8.036077 2.305424 7.756024 7.344852 18 C 5.241613 7.365605 1.377540 6.858436 6.547516 19 C 8.243658 10.390652 6.482215 1.162477 9.104932 20 C 5.630077 7.867024 2.461140 5.389751 6.853879 21 C 6.547257 8.798894 3.730689 4.829850 7.727626 22 C 7.270401 9.521150 4.875023 3.508333 8.343531 23 C 7.190190 9.401428 5.085708 2.591207 8.170241 24 C 6.363286 8.532770 4.248314 3.508909 7.344836 25 C 5.530646 7.726751 2.867740 4.831016 6.645490 26 C 4.018178 4.363530 4.421575 11.335374 4.647605 27 C 4.390453 4.473138 5.177654 11.501117 4.770120 28 C 5.474506 5.047085 6.526914 12.814299 5.615484 29 C 6.166172 5.501404 7.202037 13.905312 6.288106 30 C 5.907763 5.408298 6.683561 13.778329 6.195134 31 C 4.902539 4.858823 5.358722 12.559629 5.424318 32 H 2.100207 2.150286 6.356832 9.657798 1.081900 33 H 3.230217 2.148920 6.155731 12.279029 3.145710 34 H 3.253569 5.037689 1.905908 8.155894 4.394442 35 H 5.082959 6.123496 3.320574 10.941018 6.138318 36 H 6.899007 8.925771 3.349424 7.712842 8.199081 37 H 6.919445 9.124884 4.072022 5.633690 8.124180 38 H 8.103757 10.335380 5.833618 3.490922 9.145659 39 H 6.619562 8.676557 4.888207 3.492335 7.480496 40 H 5.115172 7.205583 2.520763 5.645366 6.206614 41 H 4.182000 4.544832 4.920312 10.692508 4.576247 42 H 7.113435 6.226755 8.275373 14.906755 7.112732 43 H 6.704641 6.077831 7.445166 14.691801 6.963962 44 H 3.259579 3.955577 4.080082 10.965175 4.116276 45 H 2.520676 4.186071 2.760381 9.208943 3.749306 46 H 5.634809 6.959335 2.985573 9.629320 6.662745 47 H 6.634123 7.914803 3.468631 10.540048 7.738632 48 H 6.076926 6.932234 4.175816 11.318477 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965565 2.519002 1.503242 2.479218 17 C 7.206958 4.782696 4.811631 3.912248 4.669270 18 C 6.669369 4.379717 4.263889 3.667466 4.342961 19 C 10.374361 8.959075 8.918759 8.913598 9.256475 20 C 7.386070 5.359532 5.276004 4.929746 5.473949 21 C 8.379317 6.405344 6.522842 6.142215 6.763201 22 C 9.258769 7.483806 7.588426 7.339775 7.878752 23 C 9.256592 7.670919 7.620004 7.537297 7.927659 24 C 8.367673 6.824710 6.587843 6.593391 6.867919 25 C 7.390050 5.626420 5.332687 5.231831 5.558189 26 C 3.299723 2.514494 1.523586 2.534746 2.994846 27 C 3.723937 3.582617 2.532694 3.619725 3.661321 28 C 4.385306 4.722785 3.806957 4.766753 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093113 30 C 4.351680 4.392881 3.848360 4.420316 4.634223 31 C 3.660687 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628213 7.627508 33 H 1.081163 2.855930 3.585426 4.860584 5.904298 34 H 4.396940 2.661717 1.921872 2.470148 3.062152 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125471 5.740527 5.870917 4.948538 5.668863 37 H 8.625105 6.561816 6.816844 6.309128 7.040331 38 H 10.098462 8.346823 8.551285 8.271045 8.857032 39 H 8.614788 7.279890 6.928056 7.069143 7.210642 40 H 6.836931 5.136326 4.614028 4.607222 4.787274 41 H 4.018387 3.823966 2.724617 3.859936 3.813269 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997028 5.073686 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732519 4.175740 46 H 6.068608 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707063 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541130 4.942208 3.762445 2.451172 2.423810 25 C 4.158053 3.762395 2.485251 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281068 6.755797 27 C 4.868263 7.229990 6.544776 10.512208 7.359941 28 C 6.122604 8.522774 7.897451 11.846481 8.739527 29 C 6.573671 8.983921 8.545633 12.897837 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852954 6.606900 11.479984 7.760442 32 H 6.768057 7.946508 7.060652 8.903929 7.156887 33 H 5.721278 7.616425 7.214049 11.287623 8.079028 34 H 2.423393 4.170883 3.155667 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825941 2.737567 2.728297 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183332 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125815 6.264830 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776673 8.662088 13.614934 9.866106 44 H 3.376798 5.133235 5.001455 9.872536 6.121822 45 H 2.554160 3.920937 3.532025 8.118894 4.475612 46 H 2.763857 4.791733 4.182529 8.565550 5.078170 47 H 2.689343 4.480393 4.393033 9.430210 5.579036 48 H 3.434341 5.703697 5.399235 10.233825 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021976 7.912634 6.702629 27 C 8.693317 9.599912 9.351897 8.128947 7.045050 28 C 10.076077 10.982819 10.710406 9.465629 8.406327 29 C 10.839066 11.845456 11.699284 10.509162 9.368510 30 C 10.323061 11.429472 11.446216 10.350765 9.121002 31 C 8.969707 10.100026 10.178271 9.135242 7.873609 32 H 7.940019 8.388796 8.111154 7.339533 6.831181 33 H 9.098688 10.063246 10.119441 9.214419 8.156620 34 H 5.101079 5.995405 5.840148 4.722241 3.528091 35 H 6.800795 8.069980 8.397428 7.540836 6.166304 36 H 2.928289 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656836 7.381818 6.399245 42 H 11.916356 12.911695 12.736607 11.525909 10.407255 43 H 11.054641 12.213255 12.312955 11.263354 10.000953 44 H 7.088650 8.245735 8.555094 7.776960 6.541113 45 H 5.419264 6.517949 6.812276 6.091283 4.901650 46 H 6.433253 7.420249 7.299564 6.144510 4.914666 47 H 6.774065 7.930416 8.086460 7.124112 5.812663 48 H 7.825999 8.928270 8.927700 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600424 6.418147 7.181282 7.195007 33 H 3.148037 3.671388 4.079988 4.070435 3.593770 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335460 9.140019 10.509813 11.159185 10.518725 38 H 10.049605 10.624902 12.010020 12.843280 12.381188 39 H 8.134115 8.165320 9.447605 10.583602 10.567268 40 H 5.881378 6.107185 7.446000 8.457249 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459951 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732509 5.438059 5.221072 47 H 4.004028 4.723066 5.635205 5.956306 5.402182 48 H 2.662844 3.187456 3.923788 4.232181 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025810 4.972418 0.000000 35 H 2.829448 7.117592 4.766482 3.474617 0.000000 36 H 7.850862 8.751716 8.539453 5.213482 5.205135 37 H 9.141948 8.403220 9.278394 5.631138 6.814880 38 H 11.035677 9.149055 10.906061 7.020045 8.938924 39 H 9.429251 7.385706 9.487482 5.010190 8.078586 40 H 7.113785 6.459179 7.565727 2.740085 5.624278 41 H 3.368892 5.262540 4.235270 3.170663 4.520357 42 H 3.389605 7.961219 4.837410 6.929718 6.060475 43 H 2.135752 7.984418 4.096577 6.552621 4.572644 44 H 2.806450 5.153991 2.676930 3.641783 2.557001 45 H 4.104403 4.599011 3.786428 2.555019 3.024795 46 H 4.246086 7.405777 6.245004 2.639543 3.062179 47 H 4.424393 8.587174 6.821986 3.871034 2.512282 48 H 3.062547 7.870447 5.725241 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801719 10.082857 7.316254 5.416240 42 H 11.087530 12.242315 13.914823 11.558828 9.475835 43 H 9.723426 11.167116 13.133743 11.532074 9.223443 44 H 6.023904 7.103699 9.055084 8.290333 6.096536 45 H 4.826083 5.525887 7.338650 6.660629 4.587103 46 H 5.803139 6.868299 8.444935 6.372331 4.036991 47 H 5.371096 6.958226 8.858588 7.544096 5.157619 48 H 6.700427 8.105742 9.917380 8.081601 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986094 4.529430 0.000000 45 H 4.562597 7.194342 6.082805 1.772396 0.000000 46 H 3.490518 6.393225 6.056352 4.762132 4.403987 47 H 4.891512 6.870273 5.982082 4.903903 4.822649 48 H 3.550608 5.129080 4.542023 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602618039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000008 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2615 2495. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000119 0.000000640 0.000000220 2 9 0.000000294 0.000001060 0.000000652 3 9 -0.000000333 0.000000504 -0.000000028 4 8 -0.000000098 -0.000000022 -0.000000105 5 7 0.000000769 -0.000000040 0.000000378 6 7 0.000000604 -0.000000564 0.000000228 7 7 0.000000873 -0.000000374 0.000000470 8 7 -0.000000201 -0.000000009 0.000000019 9 7 -0.000000468 -0.000002031 -0.000001138 10 6 0.000000827 -0.000000755 0.000000424 11 6 0.000000730 -0.000000113 0.000000550 12 6 0.000000470 0.000000177 0.000000441 13 6 0.000000032 0.000000303 0.000000186 14 6 -0.000000126 0.000000652 0.000000068 15 6 -0.000000543 0.000000764 -0.000000112 16 6 -0.000000006 0.000000320 0.000000078 17 6 0.000000034 0.000000160 0.000000037 18 6 -0.000000141 -0.000000140 -0.000000232 19 6 -0.000000280 -0.000001789 -0.000000834 20 6 -0.000000236 -0.000000519 -0.000000370 21 6 -0.000000100 -0.000000695 -0.000000421 22 6 -0.000000219 -0.000001076 -0.000000529 23 6 -0.000000367 -0.000001298 -0.000000821 24 6 -0.000000451 -0.000001126 -0.000000834 25 6 -0.000000429 -0.000000727 -0.000000544 26 6 -0.000000000 0.000000564 0.000000255 27 6 -0.000000100 0.000000422 0.000000025 28 6 -0.000000156 0.000000622 0.000000134 29 6 -0.000000051 0.000000988 0.000000374 30 6 0.000000156 0.000001113 0.000000505 31 6 0.000000142 0.000000939 0.000000450 32 1 0.000000913 -0.000001006 0.000000274 33 1 0.000000845 0.000000229 0.000000700 34 1 -0.000000190 -0.000000087 -0.000000161 35 1 -0.000000042 0.000000892 0.000000317 36 1 -0.000000015 0.000000141 0.000000022 37 1 0.000000056 -0.000000563 -0.000000180 38 1 -0.000000056 -0.000001256 -0.000000506 39 1 -0.000000576 -0.000001312 -0.000000920 40 1 -0.000000477 -0.000000611 -0.000000565 41 1 -0.000000242 0.000000159 -0.000000129 42 1 -0.000000049 0.000001138 0.000000414 43 1 0.000000249 0.000001388 0.000000729 44 1 0.000000567 0.000000447 0.000000546 45 1 0.000000439 -0.000000013 0.000000354 46 1 -0.000000675 0.000000532 -0.000000283 47 1 -0.000000684 0.000000984 -0.000000105 48 1 -0.000000566 0.000000986 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 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 0.000000169 RMS 0.000000039 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= 5.28D-11 DEPred=-2.01D-12 R=-2.62D+01 Trust test=-2.62D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.00507699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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 0.000024 0.000004 NO Predicted change in Energy=-8.813157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976615 6.695391 2 9 0 -1.994765 10.815125 2.800205 3 9 0 2.387002 9.360154 -0.036053 4 8 0 1.081039 8.426399 4.479612 5 7 0 1.111817 11.204083 5.090518 6 7 0 2.122451 10.931603 5.940776 7 7 0 2.691241 12.623091 4.552818 8 7 0 -0.489713 7.380870 6.490455 9 7 0 3.765515 4.212372 11.970401 10 6 0 3.042668 11.807314 5.578968 11 6 0 1.467948 12.209528 4.271980 12 6 0 -0.110356 10.433931 5.116187 13 6 0 -0.055255 9.193684 4.184244 14 6 0 -1.352893 8.342839 4.379036 15 6 0 -1.366120 7.118932 3.456154 16 6 0 -1.476019 7.894195 5.808475 17 6 0 -2.183959 7.277361 8.050517 18 6 0 -0.864687 7.031800 7.769188 19 6 0 2.980420 4.692444 11.260115 20 6 0 0.122881 6.437198 8.679386 21 6 0 -0.115379 6.360310 10.059258 22 6 0 0.815467 5.786665 10.908695 23 6 0 2.015176 5.282147 10.387288 24 6 0 2.268694 5.360176 9.011598 25 6 0 1.328063 5.933184 8.170882 26 6 0 0.068980 9.646647 2.734863 27 6 0 1.185381 9.289439 1.978300 28 6 0 1.299924 9.719921 0.665795 29 6 0 0.336116 10.505727 0.054414 30 6 0 -0.782375 10.869065 0.796875 31 6 0 -0.895018 10.438598 2.108453 32 1 0 4.000051 11.862268 6.079873 33 1 0 0.813312 12.606021 3.508333 34 1 0 0.898012 7.979860 5.329455 35 1 0 -2.211512 8.977295 4.142466 36 1 0 -2.733954 7.070008 8.957311 37 1 0 -1.029266 6.766993 10.479612 38 1 0 0.623748 5.734152 11.974942 39 1 0 3.197081 4.969542 8.608858 40 1 0 1.518919 5.987295 7.104951 41 1 0 1.958310 8.675433 2.423417 42 1 0 0.459685 10.823440 -0.974743 43 1 0 -1.569167 11.481943 0.371101 44 1 0 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6.333826 9.519682 4.973115 5.919703 18 C 2.540641 6.346764 8.770206 4.068423 5.337583 19 C 8.183174 11.567617 12.236955 7.970275 9.162808 20 C 3.979680 7.629905 9.467249 4.744796 6.048237 21 C 4.695256 8.721888 10.824800 6.068986 7.046739 22 C 6.069254 9.946378 11.620115 6.954987 7.955340 23 C 6.759236 10.210647 11.198859 6.757187 7.996322 24 C 6.292591 9.301342 9.893120 5.599210 7.131935 25 C 4.977814 7.982400 8.956521 4.461235 6.108829 26 C 5.260863 2.372478 3.623988 2.357417 3.010353 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835365 3.614983 2.350884 4.945796 5.143127 30 C 6.922453 2.342249 3.607704 4.795986 4.704845 31 C 5.602147 1.352677 4.066154 3.684582 3.675060 32 H 7.998869 6.913071 6.801989 4.784001 3.123128 33 H 6.772037 3.405004 5.057156 4.299337 2.134911 34 H 4.096908 4.775353 5.736809 0.977307 3.240126 35 H 2.843546 2.286102 6.225185 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036867 6.843437 37 H 4.419115 8.734578 11.356698 6.573205 7.301667 38 H 6.765922 10.809658 12.669687 7.977298 8.806456 39 H 7.118196 9.739946 9.729758 5.786032 7.456309 40 H 4.921994 7.361030 7.945042 3.610176 5.607009 41 H 6.555303 4.510771 2.588748 2.249346 3.771478 42 H 8.869064 4.502735 2.595553 5.990148 6.112082 43 H 7.364162 2.554668 4.507664 5.765397 5.434867 44 H 4.146840 2.310685 6.149815 3.359343 2.072134 45 H 3.494238 3.840524 6.765636 2.719266 2.043480 46 H 4.204423 4.648743 5.471407 2.622320 5.176759 47 H 3.462223 4.386513 6.569995 3.940022 5.954566 48 H 4.608836 3.468039 4.877593 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442212 6.430690 0.000000 9 N 9.176280 11.265647 7.627330 0.000000 10 C 1.320823 1.357194 5.736020 9.952692 0.000000 11 C 2.201441 1.321495 5.663038 11.335740 2.085602 12 C 2.431676 3.599826 3.369526 10.035459 3.470145 13 C 3.293656 4.409072 2.965410 10.001800 4.286425 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734103 6.925360 3.169177 10.357325 6.776775 16 C 4.710874 6.426910 1.304377 8.888129 5.981948 17 C 6.029068 8.036063 2.305424 7.756023 7.344839 18 C 5.241616 7.365608 1.377539 6.858436 6.547520 19 C 8.243699 10.390698 6.482214 1.162477 9.104981 20 C 5.630093 7.867039 2.461139 5.389751 6.853896 21 C 6.547251 8.798888 3.730687 4.829850 7.727620 22 C 7.270407 9.521156 4.875021 3.508333 8.343538 23 C 7.190225 9.401466 5.085707 2.591207 8.170281 24 C 6.363343 8.532831 4.248314 3.508909 7.344901 25 C 5.530698 7.726804 2.867741 4.831016 6.645547 26 C 4.018175 4.363534 4.421578 11.335382 4.647605 27 C 4.390446 4.473141 5.177656 11.501122 4.770118 28 C 5.474499 5.047088 6.526915 12.814303 5.615481 29 C 6.166167 5.501407 7.202038 13.905318 6.288104 30 C 5.907761 5.408301 6.683563 13.778337 6.195133 31 C 4.902537 4.858825 5.358724 12.559638 5.424318 32 H 2.100207 2.150286 6.356846 9.657860 1.081900 33 H 3.230217 2.148920 6.155740 12.279066 3.145710 34 H 3.253575 5.037701 1.905909 8.155901 4.394452 35 H 5.082958 6.123495 3.320575 10.941020 6.138318 36 H 6.898991 8.925751 3.349423 7.712840 8.199063 37 H 6.919417 9.124853 4.072019 5.633691 8.124149 38 H 8.103751 10.335373 5.833616 3.490922 9.145652 39 H 6.619642 8.676643 4.888208 3.492334 7.480588 40 H 5.115245 7.205658 2.520765 5.645366 6.206694 41 H 4.181992 4.544836 4.920315 10.692512 4.576244 42 H 7.113430 6.226758 8.275374 14.906760 7.112730 43 H 6.704640 6.077833 7.445167 14.691810 6.963962 44 H 3.259579 3.955574 4.080089 10.965200 4.116275 45 H 2.520679 4.186070 2.760390 9.208970 3.749307 46 H 5.634810 6.959345 2.985564 9.629299 6.662751 47 H 6.634123 7.914808 3.468623 10.540027 7.738635 48 H 6.076924 6.932239 4.175810 11.318461 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965562 2.519001 1.503242 2.479219 17 C 7.206944 4.782684 4.811626 3.912249 4.669275 18 C 6.669371 4.379718 4.263889 3.667465 4.342959 19 C 10.374398 8.959097 8.918768 8.913598 9.256460 20 C 7.386083 5.359540 5.276007 4.929745 5.473941 21 C 8.379311 6.405339 6.522838 6.142213 6.763197 22 C 9.258773 7.483808 7.588424 7.339773 7.878745 23 C 9.256622 7.670937 7.620011 7.537296 7.927646 24 C 8.367723 6.824742 6.587858 6.593391 6.867900 25 C 7.390094 5.626450 5.332702 5.231831 5.558172 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723941 3.582615 2.532694 3.619727 3.661327 28 C 4.385310 4.722783 3.806957 4.766755 4.653928 29 C 4.687414 5.081932 4.350877 5.121835 5.093116 30 C 4.351683 4.392881 3.848360 4.420316 4.634224 31 C 3.660690 3.108405 2.562015 3.123684 3.613644 32 H 3.130592 4.456936 5.211550 6.628215 7.627512 33 H 1.081163 2.855929 3.585430 4.860585 5.904303 34 H 4.396950 2.661720 1.921873 2.470146 3.062147 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125452 5.740513 5.870911 4.948538 5.668870 37 H 8.625077 6.561796 6.816831 6.309125 7.040333 38 H 10.098455 8.346818 8.551280 8.271043 8.857028 39 H 8.614859 7.279934 6.928078 7.069144 7.210620 40 H 6.836995 5.136369 4.614053 4.607223 4.787251 41 H 4.018391 3.823964 2.724617 3.859939 3.813276 42 H 5.519596 6.129934 5.434742 6.172663 6.057210 43 H 4.997030 5.073687 4.697672 5.095517 5.347396 44 H 2.719042 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732518 4.175739 46 H 6.068616 4.220159 2.782994 2.168398 1.092502 47 H 6.834471 4.707061 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025730 2.501356 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942205 3.762444 2.451172 2.423810 25 C 4.158053 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749225 10.281076 6.755799 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214628 7.958928 12.719617 9.088175 31 C 4.527882 6.852950 6.606899 11.479992 7.760444 32 H 6.768057 7.946496 7.060657 8.903984 7.156906 33 H 5.721276 7.616410 7.214049 11.287656 8.079039 34 H 2.423390 4.170879 3.155665 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825939 2.737571 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673955 3.406733 39 H 6.183332 5.881612 4.632052 2.674488 3.407300 40 H 3.779784 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746595 6.893159 42 H 7.638028 10.050814 9.622205 13.915278 10.609183 43 H 6.515033 8.776669 8.662088 13.614942 9.866108 44 H 3.376794 5.133223 5.001455 9.872559 6.121830 45 H 2.554157 3.920922 3.532026 8.118919 4.475622 46 H 2.763857 4.791738 4.182524 8.565530 5.078159 47 H 2.689344 4.480403 4.393031 9.430191 5.579027 48 H 3.434342 5.703702 5.399233 10.233810 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029991 9.070184 9.021981 7.912647 6.702641 27 C 8.693311 9.599908 9.351900 8.128959 7.045061 28 C 10.076071 10.982814 10.710409 9.465639 8.406337 29 C 10.839061 11.845453 11.699287 10.509173 9.368520 30 C 10.323057 11.429471 11.446221 10.350776 9.121012 31 C 8.969703 10.100025 10.178278 9.135254 7.873620 32 H 7.940014 8.388806 8.111199 7.339607 6.831243 33 H 9.098681 10.063250 10.119468 9.214464 8.156659 34 H 5.101072 5.995402 5.840153 4.722255 3.528106 35 H 6.800795 8.069980 8.397429 7.540838 6.166307 36 H 2.928292 4.248913 5.272146 5.287056 4.290784 37 H 1.085025 2.132650 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244152 9.036095 8.656839 7.381829 6.399257 42 H 11.916350 12.911692 12.736610 11.525918 10.407264 43 H 11.054638 12.213254 12.312961 11.263366 10.000963 44 H 7.088646 8.245739 8.555113 7.776990 6.541140 45 H 5.419259 6.517952 6.812298 6.091319 4.901683 46 H 6.433247 7.420239 7.299546 6.144486 4.914643 47 H 6.774064 7.930410 8.086443 7.124086 5.812638 48 H 7.825995 8.928263 8.927687 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600422 6.418144 7.181280 7.195006 33 H 3.148044 3.671397 4.079998 4.070443 3.593777 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100513 36 H 7.294818 8.306243 9.593928 10.024524 9.210550 37 H 8.335447 9.140006 10.509801 11.159174 10.518714 38 H 10.049599 10.624893 12.010012 12.843273 12.381184 39 H 8.134134 8.165338 9.447621 10.583618 10.567285 40 H 5.881398 6.107205 7.446018 8.457265 8.301774 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486555 5.711444 6.135336 5.431460 46 H 3.321368 3.651467 4.732517 5.438064 5.221075 47 H 4.004030 4.723071 5.635211 5.956308 5.402181 48 H 2.662846 3.187461 3.923793 4.232184 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025820 4.972427 0.000000 35 H 2.829447 7.117592 4.766480 3.474616 0.000000 36 H 7.850857 8.751699 8.539433 5.213478 5.205135 37 H 9.141937 8.403188 9.278366 5.631125 6.814878 38 H 11.035673 9.149048 10.906053 7.020037 8.938924 39 H 9.429269 7.385811 9.487545 5.010211 8.078590 40 H 7.113803 6.459266 7.565783 2.740114 5.624280 41 H 3.368893 5.262537 4.235279 3.170664 4.520360 42 H 3.389605 7.961216 4.837418 6.929718 6.060476 43 H 2.135752 7.984417 4.096582 6.552620 4.572643 44 H 2.806450 5.153990 2.676924 3.641785 2.556999 45 H 4.104403 4.599013 3.786425 2.555022 3.024794 46 H 4.246087 7.405783 6.245013 2.639538 3.062179 47 H 4.424392 8.587178 6.821989 3.871030 2.512281 48 H 3.062547 7.870449 5.725247 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707948 2.456671 0.000000 39 H 6.301631 4.959089 4.305484 0.000000 40 H 4.763448 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801706 10.082847 7.316273 5.416263 42 H 11.087528 12.242303 13.914816 11.558843 9.475850 43 H 9.723421 11.167106 13.133740 11.532091 9.223457 44 H 6.023889 7.103681 9.055082 8.290374 6.096574 45 H 4.826066 5.525864 7.338646 6.660676 4.587150 46 H 5.803145 6.868299 8.444928 6.372301 4.036960 47 H 5.371108 6.958236 8.858587 7.544062 5.157584 48 H 6.700434 8.105743 9.917375 8.081579 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986093 4.529430 0.000000 45 H 4.562596 7.194341 6.082806 1.772397 0.000000 46 H 3.490529 6.393230 6.056353 4.762131 4.403987 47 H 4.891520 6.870275 5.982079 4.903900 4.822648 48 H 3.550614 5.129083 4.542022 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597702538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000003 0.000010 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1635 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2811 2689. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000096 0.000000561 0.000000256 2 9 0.000000364 0.000001052 0.000000618 3 9 -0.000000311 0.000000477 -0.000000048 4 8 -0.000000085 0.000000015 -0.000000075 5 7 0.000000607 -0.000000183 0.000000428 6 7 0.000000590 -0.000000492 0.000000310 7 7 0.000000961 -0.000000421 0.000000477 8 7 -0.000000052 -0.000000071 -0.000000128 9 7 -0.000000413 -0.000002056 -0.000001080 10 6 0.000000850 -0.000000690 0.000000307 11 6 0.000000789 -0.000000072 0.000000599 12 6 0.000000491 0.000000232 0.000000330 13 6 0.000000028 0.000000314 0.000000164 14 6 -0.000000167 0.000000555 0.000000124 15 6 -0.000000568 0.000000845 -0.000000060 16 6 -0.000000409 0.000000480 0.000000021 17 6 -0.000000105 0.000000135 -0.000000048 18 6 -0.000000132 -0.000000069 -0.000000094 19 6 -0.000000496 -0.000001639 -0.000001053 20 6 -0.000000218 -0.000000520 -0.000000422 21 6 -0.000000095 -0.000000742 -0.000000319 22 6 -0.000000111 -0.000001146 -0.000000534 23 6 -0.000000294 -0.000001335 -0.000000743 24 6 -0.000000432 -0.000001139 -0.000000673 25 6 -0.000000388 -0.000000734 -0.000000569 26 6 0.000000022 0.000000568 0.000000196 27 6 -0.000000120 0.000000394 0.000000056 28 6 -0.000000183 0.000000666 0.000000083 29 6 0.000000002 0.000000972 0.000000374 30 6 0.000000126 0.000001120 0.000000599 31 6 0.000000059 0.000000967 0.000000421 32 1 0.000000898 -0.000001040 0.000000247 33 1 0.000000844 0.000000243 0.000000716 34 1 -0.000000112 -0.000000172 -0.000000125 35 1 0.000000012 0.000000874 0.000000337 36 1 -0.000000051 0.000000130 0.000000029 37 1 0.000000043 -0.000000583 -0.000000184 38 1 -0.000000078 -0.000001253 -0.000000549 39 1 -0.000000595 -0.000001266 -0.000000925 40 1 -0.000000457 -0.000000587 -0.000000584 41 1 -0.000000273 0.000000135 -0.000000114 42 1 -0.000000046 0.000001140 0.000000400 43 1 0.000000255 0.000001399 0.000000717 44 1 0.000000551 0.000000414 0.000000638 45 1 0.000000476 0.000000038 0.000000338 46 1 -0.000000655 0.000000531 -0.000000285 47 1 -0.000000659 0.000000977 -0.000000123 48 1 -0.000000564 0.000000977 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 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 0.000000123 RMS 0.000000032 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= 4.55D-12 DEPred=-8.81D-12 R=-5.16D-01 Trust test=-5.16D-01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.72261056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 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3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.92749 -0.00000 0.00000 -0.00000 -0.00000 0.92748 D31 3.04364 -0.00000 0.00000 -0.00000 -0.00000 3.04364 D32 -1.12596 -0.00000 0.00000 -0.00000 -0.00000 -1.12596 D33 3.05583 -0.00000 0.00000 -0.00000 -0.00000 3.05583 D34 -1.11120 0.00000 0.00000 0.00000 0.00000 -1.11120 D35 1.00238 0.00000 0.00000 -0.00000 -0.00000 1.00238 D36 -1.13903 0.00000 0.00000 -0.00000 -0.00000 -1.13903 D37 0.97713 0.00000 0.00000 0.00000 0.00000 0.97713 D38 3.09072 0.00000 0.00000 -0.00000 -0.00000 3.09072 D39 -1.05427 0.00000 0.00000 -0.00000 -0.00000 -1.05427 D40 1.07404 0.00000 0.00000 -0.00000 -0.00000 1.07404 D41 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D42 3.11856 0.00000 0.00000 -0.00000 -0.00000 3.11856 D43 -1.03632 0.00000 0.00000 -0.00000 -0.00000 -1.03632 D44 1.02806 0.00000 0.00000 -0.00000 -0.00000 1.02805 D45 1.01238 -0.00000 0.00000 -0.00000 -0.00000 1.01238 D46 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D47 -1.07813 0.00000 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0.00000 0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.331406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976599 6.695385 2 9 0 -1.994763 10.815135 2.800211 3 9 0 2.386992 9.360148 -0.036058 4 8 0 1.081035 8.426393 4.479609 5 7 0 1.111825 11.204074 5.090521 6 7 0 2.122456 10.931589 5.940780 7 7 0 2.691259 12.623068 4.552817 8 7 0 -0.489716 7.380871 6.490454 9 7 0 3.765526 4.212405 11.970408 10 6 0 3.042680 11.807292 5.578970 11 6 0 1.467963 12.209513 4.271981 12 6 0 -0.110352 10.433928 5.116189 13 6 0 -0.055258 9.193682 4.184244 14 6 0 -1.352898 8.342841 4.379036 15 6 0 -1.366130 7.118937 3.456150 16 6 0 -1.476024 7.894193 5.808474 17 6 0 -2.183967 7.277345 8.050511 18 6 0 -0.864691 7.031795 7.769185 19 6 0 2.980428 4.692470 11.260119 20 6 0 0.122879 6.437198 8.679384 21 6 0 -0.115391 6.360293 10.059254 22 6 0 0.815459 5.786656 10.908693 23 6 0 2.015181 5.282164 10.387291 24 6 0 2.268707 5.360209 9.011603 25 6 0 1.328073 5.933208 8.170885 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289435 1.978297 28 6 0 1.299918 9.719920 0.665794 29 6 0 0.336113 10.505732 0.054416 30 6 0 -0.782375 10.869075 0.796880 31 6 0 -0.895019 10.438605 2.108457 32 1 0 4.000063 11.862241 6.079875 33 1 0 0.813331 12.606009 3.508332 34 1 0 0.898008 7.979854 5.329452 35 1 0 -2.211514 8.977301 4.142468 36 1 0 -2.733963 7.069986 8.957303 37 1 0 -1.029287 6.766957 10.479605 38 1 0 0.623733 5.734130 11.974938 39 1 0 3.197104 4.969595 8.608866 40 1 0 1.518936 5.987333 7.104956 41 1 0 1.958301 8.675423 2.423412 42 1 0 0.459681 10.823447 -0.974740 43 1 0 -1.569165 11.481957 0.371108 44 1 0 -0.941528 11.084423 4.839193 45 1 0 -0.251350 10.109627 6.148703 46 1 0 -0.485234 6.498885 3.638138 47 1 0 -2.260585 6.517142 3.635743 48 1 0 -1.365663 7.427281 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879133 5.595348 2.844235 0.000000 6 N 5.931140 5.179597 6.185629 3.081491 1.348542 7 N 7.626781 5.319685 5.638883 4.495583 2.190270 8 N 2.553703 5.260915 7.401915 2.757512 4.375114 9 N 9.342812 12.683433 13.136012 9.004236 10.161614 10 C 7.211567 5.837954 6.160112 4.060434 2.081023 11 C 6.590683 4.012588 5.246208 3.808520 1.344526 12 C 4.083924 3.009996 5.825408 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806221 5.595040 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919711 18 C 2.540641 6.346765 8.770205 4.068424 5.337581 19 C 8.183175 11.567609 12.236952 7.970269 9.162784 20 C 3.979680 7.629902 9.467248 4.744795 6.048228 21 C 4.695256 8.721889 10.824803 6.068990 7.046742 22 C 6.069253 9.946377 11.620118 6.954989 7.955336 23 C 6.759236 10.210641 11.198857 6.757182 7.996302 24 C 6.292592 9.301332 9.893113 5.599199 7.131902 25 C 4.977815 7.982392 8.956513 4.461224 6.108799 26 C 5.260867 2.372478 3.623988 2.357418 3.010353 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143128 30 C 6.922458 2.342249 3.607705 4.795986 4.704845 31 C 5.602152 1.352677 4.066154 3.684582 3.675060 32 H 7.998880 6.913072 6.801993 4.783997 3.123128 33 H 6.772052 3.405004 5.057146 4.299330 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240123 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843447 37 H 4.419114 8.734585 11.356706 6.573215 7.301684 38 H 6.765921 10.809660 12.669692 7.977303 8.806459 39 H 7.118197 9.739933 9.729745 5.786015 7.456264 40 H 4.921996 7.361018 7.945029 3.610155 5.606967 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112083 43 H 7.364167 2.554668 4.507664 5.765397 5.434867 44 H 4.146854 2.310685 6.149817 3.359343 2.072134 45 H 3.494253 3.840524 6.765637 2.719266 2.043480 46 H 4.204416 4.648743 5.471401 2.622320 5.176757 47 H 3.462212 4.386515 6.569990 3.940022 5.954566 48 H 4.608829 3.468040 4.877590 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442205 6.430682 0.000000 9 N 9.176248 11.265609 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952652 0.000000 11 C 2.201441 1.321496 5.663031 11.335710 2.085602 12 C 2.431676 3.599826 3.369522 10.035442 3.470145 13 C 3.293657 4.409069 2.965408 10.001793 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734103 6.925355 3.169181 10.357336 6.776772 16 C 4.710874 6.426911 1.304377 8.888129 5.981948 17 C 6.029074 8.036071 2.305424 7.756024 7.344846 18 C 5.241613 7.365605 1.377539 6.858436 6.547516 19 C 8.243669 10.390664 6.482214 1.162477 9.104945 20 C 5.630081 7.867027 2.461139 5.389751 6.853883 21 C 6.547253 8.798890 3.730688 4.829850 7.727622 22 C 7.270401 9.521150 4.875022 3.508333 8.343531 23 C 7.190199 9.401438 5.085707 2.591207 8.170251 24 C 6.363303 8.532787 4.248314 3.508909 7.344855 25 C 5.530662 7.726766 2.867740 4.831016 6.645507 26 C 4.018178 4.363531 4.421576 11.335375 4.647605 27 C 4.390451 4.473137 5.177654 11.501117 4.770119 28 C 5.474504 5.047084 6.526914 12.814298 5.615483 29 C 6.166171 5.501404 7.202037 13.905312 6.288105 30 C 5.907763 5.408299 6.683562 13.778330 6.195134 31 C 4.902539 4.858824 5.358722 12.559631 5.424319 32 H 2.100207 2.150286 6.356836 9.657814 1.081900 33 H 3.230216 2.148920 6.155733 12.279038 3.145710 34 H 3.253572 5.037692 1.905908 8.155895 4.394446 35 H 5.082958 6.123495 3.320574 10.941018 6.138318 36 H 6.898999 8.925763 3.349423 7.712842 8.199073 37 H 6.919435 9.124874 4.072021 5.633690 8.124169 38 H 8.103753 10.335376 5.833617 3.490922 9.145655 39 H 6.619586 8.676581 4.888207 3.492335 7.480523 40 H 5.115194 7.205605 2.520763 5.645366 6.206638 41 H 4.181998 4.544831 4.920313 10.692507 4.576245 42 H 7.113434 6.226754 8.275374 14.906755 7.112731 43 H 6.704641 6.077832 7.445167 14.691803 6.963963 44 H 3.259579 3.955577 4.080085 10.965182 4.116276 45 H 2.520677 4.186071 2.760384 9.208951 3.749306 46 H 5.634809 6.959337 2.985570 9.629313 6.662746 47 H 6.634123 7.914804 3.468628 10.540041 7.738633 48 H 6.076926 6.932235 4.175814 11.318472 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782691 4.811629 3.912248 4.669272 18 C 6.669369 4.379717 4.263888 3.667465 4.342961 19 C 10.374371 8.959081 8.918761 8.913598 9.256470 20 C 7.386073 5.359534 5.276004 4.929745 5.473947 21 C 8.379315 6.405342 6.522840 6.142215 6.763200 22 C 9.258769 7.483806 7.588425 7.339774 7.878750 23 C 9.256600 7.670924 7.620005 7.537296 7.927655 24 C 8.367687 6.824720 6.587847 6.593391 6.867913 25 C 7.390063 5.626429 5.332691 5.231831 5.558183 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723936 3.582616 2.532694 3.619726 3.661323 28 C 4.385305 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093114 30 C 4.351680 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108404 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081162 2.855930 3.585426 4.860584 5.904298 34 H 4.396943 2.661719 1.921873 2.470148 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625096 6.561810 6.816840 6.309127 7.040332 38 H 10.098458 8.346820 8.551283 8.271044 8.857031 39 H 8.614808 7.279903 6.928062 7.069142 7.210635 40 H 6.836950 5.136339 4.614035 4.607222 4.787267 41 H 4.018386 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997028 5.073686 4.697672 5.095518 5.347397 44 H 2.719045 1.091203 2.188455 2.810202 4.221158 45 H 3.299643 1.091392 2.176352 2.732519 4.175740 46 H 6.068609 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281070 6.755797 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122605 8.522774 7.897450 11.846480 8.739526 29 C 6.573672 8.983920 8.545633 12.897837 9.538790 30 C 5.869169 8.214630 7.958928 12.719611 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768057 7.946502 7.060652 8.903943 7.156891 33 H 5.721277 7.616420 7.214049 11.287631 8.079031 34 H 2.423392 4.170881 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825941 2.737568 2.728298 4.581540 2.162643 38 H 6.862954 5.066144 4.646256 2.673954 3.406734 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779784 4.033571 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746591 6.893157 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515034 8.776672 8.662088 13.614936 9.866106 44 H 3.376797 5.133231 5.001455 9.872542 6.121824 45 H 2.554159 3.920931 3.532025 8.118901 4.475615 46 H 2.763857 4.791736 4.182527 8.565544 5.078166 47 H 2.689343 4.480397 4.393033 9.430204 5.579033 48 H 3.434342 5.703699 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029994 9.070185 9.021977 7.912637 6.702632 27 C 8.693315 9.599910 9.351897 8.128950 7.045052 28 C 10.076075 10.982816 10.710406 9.465631 8.406329 29 C 10.839064 11.845454 11.699284 10.509165 9.368513 30 C 10.323059 11.429472 11.446216 10.350767 9.121004 31 C 8.969706 10.100026 10.178273 9.135245 7.873612 32 H 7.940015 8.388797 8.111165 7.339554 6.831199 33 H 9.098685 10.063246 10.119448 9.214431 8.156631 34 H 5.101076 5.995403 5.840149 4.722245 3.528095 35 H 6.800795 8.069980 8.397428 7.540836 6.166305 36 H 2.928290 4.248913 5.272148 5.287059 4.290787 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244155 9.036097 8.656836 7.381820 6.399248 42 H 11.916353 12.911694 12.736607 11.525910 10.407257 43 H 11.054640 12.213254 12.312956 11.263357 10.000956 44 H 7.088649 8.245736 8.555100 7.776969 6.541121 45 H 5.419262 6.517949 6.812283 6.091294 4.901660 46 H 6.433251 7.420246 7.299558 6.144502 4.914658 47 H 6.774065 7.930414 8.086454 7.124104 5.812655 48 H 7.825998 8.928268 8.927696 7.816106 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617063 5.600423 6.418146 7.181282 7.195007 33 H 3.148037 3.671388 4.079988 4.070434 3.593771 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593929 10.024525 9.210552 37 H 8.335456 9.140014 10.509809 11.159182 10.518722 38 H 10.049603 10.624898 12.010016 12.843277 12.381186 39 H 8.134120 8.165324 9.447608 10.583605 10.567272 40 H 5.881384 6.107190 7.446005 8.457253 8.301763 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221073 47 H 4.004028 4.723068 5.635207 5.956307 5.402182 48 H 2.662845 3.187458 3.923790 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431164 5.025814 4.972420 0.000000 35 H 2.829448 7.117592 4.766481 3.474617 0.000000 36 H 7.850860 8.751708 8.539446 5.213480 5.205135 37 H 9.141945 8.403208 9.278385 5.631134 6.814880 38 H 11.035676 9.149050 10.906058 7.020042 8.938924 39 H 9.429255 7.385737 9.487500 5.010195 8.078587 40 H 7.113790 6.459205 7.565743 2.740093 5.624278 41 H 3.368893 5.262539 4.235270 3.170663 4.520358 42 H 3.389605 7.961218 4.837409 6.929718 6.060476 43 H 2.135752 7.984418 4.096578 6.552621 4.572644 44 H 2.806450 5.153991 2.676929 3.641784 2.557000 45 H 4.104403 4.599012 3.786427 2.555020 3.024795 46 H 4.246086 7.405779 6.245005 2.639541 3.062179 47 H 4.424392 8.587175 6.821986 3.871032 2.512282 48 H 3.062546 7.870447 5.725241 3.737049 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301635 4.959088 4.305484 0.000000 40 H 4.763453 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801714 10.082853 7.316258 5.416246 42 H 11.087530 12.242311 13.914820 11.558831 9.475839 43 H 9.723424 11.167113 13.133742 11.532078 9.223447 44 H 6.023898 7.103694 9.055083 8.290346 6.096548 45 H 4.826076 5.525879 7.338648 6.660643 4.587117 46 H 5.803142 6.868299 8.444933 6.372321 4.036981 47 H 5.371101 6.958230 8.858588 7.544085 5.157608 48 H 6.700430 8.105743 9.917379 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194341 6.082806 1.772396 0.000000 46 H 3.490521 6.393227 6.056352 4.762131 4.403987 47 H 4.891515 6.870274 5.982081 4.903902 4.822649 48 H 3.550610 5.129081 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602041628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000002 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 -0.000000041 0.000000619 0.000000186 2 9 0.000000280 0.000001067 0.000000657 3 9 -0.000000327 0.000000499 -0.000000044 4 8 -0.000000163 -0.000000010 -0.000000091 5 7 0.000000579 0.000000025 0.000000292 6 7 0.000000790 -0.000000640 0.000000376 7 7 0.000000758 -0.000000457 0.000000501 8 7 -0.000000218 0.000000067 -0.000000085 9 7 -0.000000421 -0.000002064 -0.000001090 10 6 0.000000826 -0.000000686 0.000000345 11 6 0.000000927 0.000000015 0.000000505 12 6 0.000000361 0.000000067 0.000000410 13 6 0.000000096 0.000000330 0.000000147 14 6 -0.000000126 0.000000621 0.000000133 15 6 -0.000000530 0.000000755 -0.000000121 16 6 -0.000000074 0.000000395 0.000000030 17 6 -0.000000012 0.000000181 0.000000053 18 6 -0.000000158 -0.000000201 -0.000000156 19 6 -0.000000451 -0.000001682 -0.000000999 20 6 -0.000000212 -0.000000532 -0.000000336 21 6 -0.000000066 -0.000000720 -0.000000366 22 6 -0.000000157 -0.000001090 -0.000000555 23 6 -0.000000333 -0.000001322 -0.000000713 24 6 -0.000000457 -0.000001130 -0.000000787 25 6 -0.000000384 -0.000000751 -0.000000551 26 6 0.000000047 0.000000546 0.000000236 27 6 -0.000000186 0.000000453 0.000000075 28 6 -0.000000158 0.000000613 0.000000152 29 6 -0.000000028 0.000000978 0.000000343 30 6 0.000000135 0.000001138 0.000000488 31 6 0.000000233 0.000000875 0.000000520 32 1 0.000000876 -0.000001023 0.000000265 33 1 0.000000844 0.000000209 0.000000734 34 1 -0.000000178 -0.000000069 -0.000000186 35 1 -0.000000023 0.000000867 0.000000331 36 1 -0.000000019 0.000000125 0.000000038 37 1 0.000000047 -0.000000560 -0.000000190 38 1 -0.000000062 -0.000001250 -0.000000545 39 1 -0.000000586 -0.000001304 -0.000000927 40 1 -0.000000482 -0.000000611 -0.000000572 41 1 -0.000000254 0.000000162 -0.000000136 42 1 -0.000000049 0.000001142 0.000000408 43 1 0.000000234 0.000001405 0.000000716 44 1 0.000000611 0.000000444 0.000000575 45 1 0.000000455 0.000000014 0.000000369 46 1 -0.000000697 0.000000541 -0.000000295 47 1 -0.000000681 0.000000975 -0.000000115 48 1 -0.000000568 0.000000970 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000153 RMS 0.000000035 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.82D-11 DEPred=-4.33D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.26593961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56081 -0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57680 -0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60481 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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 3.14147 -0.00000 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0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.511052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964482 7.976615 6.695390 2 9 0 -1.994764 10.815124 2.800206 3 9 0 2.387004 9.360157 -0.036052 4 8 0 1.081041 8.426398 4.479612 5 7 0 1.111815 11.204084 5.090517 6 7 0 2.122453 10.931604 5.940770 7 7 0 2.691233 12.623098 4.552816 8 7 0 -0.489712 7.380868 6.490454 9 7 0 3.765512 4.212369 11.970403 10 6 0 3.042666 11.807319 5.578962 11 6 0 1.467940 12.209533 4.271982 12 6 0 -0.110356 10.433929 5.116188 13 6 0 -0.055254 9.193683 4.184245 14 6 0 -1.352892 8.342837 4.379035 15 6 0 -1.366117 7.118930 3.456153 16 6 0 -1.476018 7.894194 5.808475 17 6 0 -2.183959 7.277361 8.050517 18 6 0 -0.864687 7.031800 7.769188 19 6 0 2.980417 4.692442 11.260115 20 6 0 0.122881 6.437196 8.679386 21 6 0 -0.115375 6.360319 10.059259 22 6 0 0.815471 5.786674 10.908697 23 6 0 2.015175 5.282145 10.387289 24 6 0 2.268688 5.360163 9.011598 25 6 0 1.328058 5.933172 8.170881 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185382 9.289440 1.978300 28 6 0 1.299926 9.719924 0.665796 29 6 0 0.336118 10.505729 0.054415 30 6 0 -0.782373 10.869067 0.796877 31 6 0 -0.895017 10.438599 2.108454 32 1 0 4.000051 11.862275 6.079863 33 1 0 0.813300 12.606027 3.508338 34 1 0 0.898013 7.979858 5.329454 35 1 0 -2.211510 8.977293 4.142464 36 1 0 -2.733954 7.070009 8.957311 37 1 0 -1.029258 6.767011 10.479614 38 1 0 0.623755 5.734169 11.974945 39 1 0 3.197071 4.969522 8.608857 40 1 0 1.518910 5.987276 7.104949 41 1 0 1.958311 8.675433 2.423418 42 1 0 0.459687 10.823444 -0.974741 43 1 0 -1.569166 11.481945 0.371103 44 1 0 -0.941536 11.084418 4.839191 45 1 0 -0.251351 10.109629 6.148702 46 1 0 -0.485220 6.498881 3.638146 47 1 0 -2.260571 6.517133 3.635745 48 1 0 -1.365647 7.427271 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916294 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441358 3.879130 5.595345 2.844239 0.000000 6 N 5.931132 5.179594 6.185616 3.081490 1.348542 7 N 7.626765 5.319679 5.638888 4.495595 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375123 9 N 9.342812 12.683441 13.136018 9.004242 10.161645 10 C 7.211556 5.837948 6.160104 4.060440 2.081023 11 C 6.590665 4.012583 5.246216 3.808531 1.344526 12 C 4.083909 3.009996 5.825408 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002816 5.874926 2.437442 3.842879 15 C 3.712553 3.806221 5.595044 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333824 9.519682 4.973115 5.919703 18 C 2.540641 6.346763 8.770206 4.068424 5.337584 19 C 8.183174 11.567616 12.236957 7.970275 9.162811 20 C 3.979680 7.629903 9.467250 4.744797 6.048239 21 C 4.695257 8.721883 10.824798 6.068983 7.046734 22 C 6.069254 9.946374 11.620114 6.954984 7.955336 23 C 6.759235 10.210646 11.198861 6.757187 7.996325 24 C 6.292591 9.301344 9.893125 5.599214 7.131945 25 C 4.977814 7.982403 8.956525 4.461240 6.108839 26 C 5.260862 2.372478 3.623988 2.357417 3.010351 27 C 6.418397 3.621681 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922452 2.342249 3.607704 4.795986 4.704842 31 C 5.602146 1.352677 4.066154 3.684582 3.675057 32 H 7.998872 6.913066 6.801981 4.784002 3.123128 33 H 6.772031 3.404998 5.057165 4.299344 2.134911 34 H 4.096908 4.775353 5.736810 0.977307 3.240129 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244462 10.599508 6.036867 6.843436 37 H 4.419115 8.734571 11.356693 6.573199 7.301656 38 H 6.765922 10.809652 12.669684 7.977294 8.806448 39 H 7.118195 9.739951 9.729766 5.786038 7.456325 40 H 4.921993 7.361035 7.945050 3.610186 5.607027 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364160 2.554668 4.507664 5.765397 5.434863 44 H 4.146833 2.310685 6.149817 3.359343 2.072134 45 H 3.494237 3.840526 6.765635 2.719264 2.043480 46 H 4.204424 4.648744 5.471408 2.622319 5.176760 47 H 3.462226 4.386514 6.569995 3.940022 5.954566 48 H 4.608837 3.468041 4.877593 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442217 6.430695 0.000000 9 N 9.176286 11.265657 7.627330 0.000000 10 C 1.320823 1.357194 5.736025 9.952702 0.000000 11 C 2.201441 1.321495 5.663041 11.335747 2.085602 12 C 2.431677 3.599826 3.369526 10.035458 3.470145 13 C 3.293655 4.409073 2.965410 10.001800 4.286425 14 C 4.606382 5.891161 2.475592 10.044286 5.723931 15 C 5.734102 6.925361 3.169176 10.357324 6.776775 16 C 4.710877 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036063 2.305424 7.756023 7.344842 18 C 5.241621 7.365612 1.377539 6.858435 6.547525 19 C 8.243705 10.390708 6.482214 1.162477 9.104991 20 C 5.630098 7.867045 2.461139 5.389751 6.853903 21 C 6.547249 8.798884 3.730686 4.829850 7.727619 22 C 7.270406 9.521156 4.875021 3.508333 8.343539 23 C 7.190231 9.401474 5.085707 2.591207 8.170290 24 C 6.363357 8.532848 4.248315 3.508909 7.344919 25 C 5.530712 7.726820 2.867742 4.831016 6.645564 26 C 4.018171 4.363533 4.421578 11.335382 4.647601 27 C 4.390441 4.473142 5.177656 11.501123 4.770114 28 C 5.474493 5.047086 6.526916 12.814305 5.615475 29 C 6.166161 5.501402 7.202038 13.905319 6.288096 30 C 5.907755 5.408294 6.683563 13.778337 6.195126 31 C 4.902533 4.858820 5.358723 12.559638 5.424313 32 H 2.100207 2.150286 6.356852 9.657874 1.081900 33 H 3.230217 2.148920 6.155741 12.279071 3.145710 34 H 3.253577 5.037706 1.905909 8.155901 4.394457 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898994 8.925751 3.349423 7.712839 8.199066 37 H 6.919409 9.124842 4.072017 5.633691 8.124140 38 H 8.103745 10.335367 5.833615 3.490922 9.145648 39 H 6.619661 8.676668 4.888209 3.492334 7.480613 40 H 5.115267 7.205682 2.520767 5.645366 6.206720 41 H 4.181987 4.544840 4.920315 10.692513 4.576242 42 H 7.113423 6.226752 8.275375 14.906762 7.112722 43 H 6.704634 6.077825 7.445167 14.691810 6.963954 44 H 3.259580 3.955573 4.080086 10.965197 4.116275 45 H 2.520680 4.186070 2.760389 9.208967 3.749308 46 H 5.634809 6.959347 2.985563 9.629297 6.662752 47 H 6.634124 7.914808 3.468622 10.540025 7.738636 48 H 6.076923 6.932239 4.175809 11.318460 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206942 4.782681 4.811625 3.912249 4.669277 18 C 6.669372 4.379716 4.263888 3.667465 4.342959 19 C 10.374404 8.959096 8.918768 8.913597 9.256459 20 C 7.386086 5.359538 5.276007 4.929745 5.473941 21 C 8.379306 6.405332 6.522834 6.142212 6.763198 22 C 9.258770 7.483802 7.588421 7.339772 7.878746 23 C 9.256627 7.670936 7.620011 7.537295 7.927645 24 C 8.367737 6.824746 6.587861 6.593392 6.867898 25 C 7.390107 5.626455 5.332706 5.231832 5.558170 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619727 3.661327 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687412 5.081932 4.350877 5.121835 5.093117 30 C 4.351680 4.392881 3.848360 4.420316 4.634225 31 C 3.660687 3.108405 2.562015 3.123684 3.613645 32 H 3.130592 4.456937 5.211550 6.628216 7.627511 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396955 2.661720 1.921873 2.470146 3.062146 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125449 5.740510 5.870910 4.948538 5.668872 37 H 8.625064 6.561783 6.816824 6.309122 7.040335 38 H 10.098447 8.346808 8.551275 8.271041 8.857029 39 H 8.614879 7.279942 6.928084 7.069145 7.210616 40 H 6.837015 5.136380 4.614060 4.607225 4.787247 41 H 4.018397 3.823964 2.724617 3.859939 3.813275 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347398 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541130 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240626 5.749224 10.281076 6.755799 27 C 4.868264 7.229989 6.544777 10.512214 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983918 8.545633 12.897843 9.538792 30 C 5.869168 8.214627 7.958927 12.719617 9.088174 31 C 4.527881 6.852949 6.606899 11.479992 7.760443 32 H 6.768061 7.946501 7.060664 8.903997 7.156916 33 H 5.721274 7.616405 7.214048 11.287660 8.079040 34 H 2.423390 4.170879 3.155665 7.093395 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779785 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622205 13.915279 10.609183 43 H 6.515032 8.776668 8.662087 13.614942 9.866107 44 H 3.376790 5.133216 5.001450 9.872556 6.121826 45 H 2.554157 3.920920 3.532023 8.118916 4.475619 46 H 2.763857 4.791739 4.182524 8.565529 5.078158 47 H 2.689344 4.480405 4.393031 9.430190 5.579027 48 H 3.434342 5.703703 5.399233 10.233809 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021982 7.912650 6.702645 27 C 8.693309 9.599906 9.351901 8.128963 7.045065 28 C 10.076069 10.982812 10.710410 9.465644 8.406341 29 C 10.839058 11.845451 11.699288 10.509177 9.368524 30 C 10.323053 11.429468 11.446221 10.350779 9.121015 31 C 8.969699 10.100022 10.178278 9.135257 7.873624 32 H 7.940015 8.388809 8.111212 7.339628 6.831263 33 H 9.098674 10.063245 10.119472 9.214475 8.156670 34 H 5.101070 5.995400 5.840154 4.722259 3.528111 35 H 6.800794 8.069979 8.397429 7.540839 6.166308 36 H 2.928294 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244150 9.036093 8.656840 7.381833 6.399262 42 H 11.916347 12.911690 12.736611 11.525922 10.407268 43 H 11.054634 12.213251 12.312960 11.263369 10.000966 44 H 7.088636 8.245731 8.555110 7.776992 6.541143 45 H 5.419250 6.517944 6.812294 6.091321 4.901687 46 H 6.433248 7.420239 7.299545 6.144483 4.914640 47 H 6.774067 7.930412 8.086442 7.124083 5.812635 48 H 7.825996 8.928263 8.927686 7.816093 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600416 6.418136 7.181270 7.194997 33 H 3.148048 3.671405 4.080005 4.070447 3.593776 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306242 9.593928 10.024523 9.210548 37 H 8.335441 9.140001 10.509796 11.159168 10.518708 38 H 10.049595 10.624890 12.010008 12.843269 12.381179 39 H 8.134140 8.165345 9.447629 10.583625 10.567291 40 H 5.881406 6.107213 7.446026 8.457272 8.301781 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929830 4.986116 4.051174 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321368 3.651468 4.732518 5.438065 5.221076 47 H 4.004030 4.723071 5.635211 5.956309 5.402182 48 H 2.662847 3.187461 3.923793 4.232185 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025825 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850855 8.751705 8.539427 5.213478 5.205135 37 H 9.141930 8.403182 9.278352 5.631120 6.814875 38 H 11.035668 9.149046 10.906044 7.020034 8.938922 39 H 9.429275 7.385840 9.487564 5.010217 8.078591 40 H 7.113809 6.459293 7.565802 2.740124 5.624282 41 H 3.368892 5.262533 4.235289 3.170664 4.520359 42 H 3.389605 7.961205 4.837421 6.929718 6.060475 43 H 2.135752 7.984408 4.096578 6.552620 4.572642 44 H 2.806451 5.153990 2.676923 3.641784 2.556998 45 H 4.104404 4.599014 3.786424 2.555021 3.024798 46 H 4.246089 7.405784 6.245017 2.639536 3.062179 47 H 4.424392 8.587179 6.821990 3.871029 2.512281 48 H 3.062549 7.870447 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801701 10.082844 7.316281 5.416272 42 H 11.087528 12.242297 13.914812 11.558850 9.475857 43 H 9.723419 11.167099 13.133734 11.532097 9.223464 44 H 6.023882 7.103666 9.055070 8.290380 6.096582 45 H 4.826063 5.525851 7.338635 6.660682 4.587159 46 H 5.803147 6.868301 8.444929 6.372297 4.036955 47 H 5.371110 6.958240 8.858590 7.544057 5.157577 48 H 6.700436 8.105744 9.917376 8.081577 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490528 6.393232 6.056355 4.762130 4.403986 47 H 4.891519 6.870276 5.982080 4.903899 4.822649 48 H 3.550613 5.129084 4.542024 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597395732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000003 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000032 0.000000565 0.000000259 2 9 0.000000352 0.000001062 0.000000628 3 9 -0.000000316 0.000000475 -0.000000041 4 8 -0.000000087 -0.000000005 -0.000000068 5 7 0.000000715 -0.000000249 0.000000522 6 7 0.000000478 -0.000000363 0.000000142 7 7 0.000001121 -0.000000309 0.000000429 8 7 -0.000000081 -0.000000072 -0.000000103 9 7 -0.000000474 -0.000002017 -0.000001138 10 6 0.000000811 -0.000000835 0.000000431 11 6 0.000000616 -0.000000215 0.000000648 12 6 0.000000544 0.000000285 0.000000350 13 6 0.000000031 0.000000378 0.000000202 14 6 -0.000000163 0.000000575 0.000000106 15 6 -0.000000556 0.000000822 -0.000000060 16 6 -0.000000307 0.000000410 0.000000102 17 6 -0.000000075 0.000000120 -0.000000024 18 6 -0.000000141 -0.000000029 -0.000000186 19 6 -0.000000267 -0.000001780 -0.000000842 20 6 -0.000000215 -0.000000527 -0.000000425 21 6 -0.000000122 -0.000000731 -0.000000340 22 6 -0.000000243 -0.000001100 -0.000000501 23 6 -0.000000338 -0.000001301 -0.000000806 24 6 -0.000000424 -0.000001110 -0.000000813 25 6 -0.000000414 -0.000000713 -0.000000580 26 6 -0.000000005 0.000000551 0.000000237 27 6 -0.000000096 0.000000384 0.000000039 28 6 -0.000000187 0.000000671 0.000000058 29 6 -0.000000017 0.000000972 0.000000392 30 6 0.000000142 0.000001112 0.000000581 31 6 0.000000058 0.000000973 0.000000390 32 1 0.000000931 -0.000001016 0.000000249 33 1 0.000000826 0.000000276 0.000000657 34 1 -0.000000111 -0.000000161 -0.000000137 35 1 -0.000000008 0.000000884 0.000000322 36 1 -0.000000047 0.000000131 0.000000010 37 1 0.000000041 -0.000000607 -0.000000187 38 1 -0.000000077 -0.000001279 -0.000000522 39 1 -0.000000562 -0.000001257 -0.000000914 40 1 -0.000000449 -0.000000571 -0.000000566 41 1 -0.000000257 0.000000130 -0.000000112 42 1 -0.000000046 0.000001138 0.000000412 43 1 0.000000263 0.000001396 0.000000726 44 1 0.000000557 0.000000416 0.000000625 45 1 0.000000468 0.000000020 0.000000300 46 1 -0.000000662 0.000000535 -0.000000282 47 1 -0.000000668 0.000000979 -0.000000117 48 1 -0.000000566 0.000000986 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 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 0.000000232 RMS 0.000000055 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 4.55D-13 DEPred=-7.51D-12 R=-6.05D-02 Trust test=-6.05D-02 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.32817591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -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 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.360711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976593 6.695385 2 9 0 -1.994762 10.815141 2.800213 3 9 0 2.386983 9.360138 -0.036063 4 8 0 1.081033 8.426393 4.479608 5 7 0 1.111831 11.204070 5.090521 6 7 0 2.122457 10.931585 5.940788 7 7 0 2.691277 12.623050 4.552815 8 7 0 -0.489718 7.380876 6.490455 9 7 0 3.765533 4.212419 11.970409 10 6 0 3.042688 11.807279 5.578975 11 6 0 1.467980 12.209501 4.271975 12 6 0 -0.110350 10.433930 5.116189 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352901 8.342846 4.379038 15 6 0 -1.366137 7.118942 3.456151 16 6 0 -1.476026 7.894196 5.808475 17 6 0 -2.183970 7.277338 8.050509 18 6 0 -0.864693 7.031794 7.769185 19 6 0 2.980432 4.692481 11.260120 20 6 0 0.122878 6.437199 8.679384 21 6 0 -0.115403 6.360269 10.059251 22 6 0 0.815448 5.786635 10.908690 23 6 0 2.015184 5.282171 10.387292 24 6 0 2.268721 5.360242 9.011608 25 6 0 1.328085 5.933238 8.170889 26 6 0 0.068974 9.646648 2.734863 27 6 0 1.185369 9.289431 1.978295 28 6 0 1.299911 9.719914 0.665791 29 6 0 0.336108 10.505729 0.054414 30 6 0 -0.782377 10.869076 0.796880 31 6 0 -0.895020 10.438608 2.108457 32 1 0 4.000069 11.862226 6.079884 33 1 0 0.813354 12.605995 3.508320 34 1 0 0.898006 7.979856 5.329452 35 1 0 -2.211516 8.977307 4.142472 36 1 0 -2.733968 7.069977 8.957299 37 1 0 -1.029312 6.766909 10.479600 38 1 0 0.623712 5.734089 11.974932 39 1 0 3.197129 4.969650 8.608873 40 1 0 1.518958 5.987381 7.104963 41 1 0 1.958294 8.675417 2.423409 42 1 0 0.459676 10.823444 -0.974742 43 1 0 -1.569166 11.481961 0.371109 44 1 0 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6.333834 9.519680 4.973119 5.919717 18 C 2.540641 6.346767 8.770204 4.068424 5.337581 19 C 8.183176 11.567608 12.236950 7.970267 9.162773 20 C 3.979680 7.629903 9.467247 4.744794 6.048224 21 C 4.695255 8.721897 10.824809 6.068998 7.046757 22 C 6.069253 9.946384 11.620123 6.954995 7.955346 23 C 6.759237 10.210640 11.198855 6.757181 7.996293 24 C 6.292594 9.301324 9.893103 5.599188 7.131875 25 C 4.977817 7.982384 8.956504 4.461212 6.108773 26 C 5.260869 2.372478 3.623988 2.357418 3.010355 27 C 6.418400 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835369 3.614983 2.350884 4.945795 5.143131 30 C 6.922460 2.342249 3.607705 4.795986 4.704848 31 C 5.602155 1.352677 4.066154 3.684582 3.675063 32 H 7.998883 6.913076 6.802006 4.783995 3.123128 33 H 6.772067 3.405009 5.057129 4.299317 2.134911 34 H 4.096913 4.775353 5.736809 0.977307 3.240118 35 H 2.843549 2.286104 6.225183 3.355301 4.111193 36 H 2.447724 7.244473 10.599507 6.036872 6.843454 37 H 4.419112 8.734601 11.356719 6.573229 7.301716 38 H 6.765920 10.809670 12.669702 7.977313 8.806478 39 H 7.118199 9.739919 9.729730 5.785997 7.456223 40 H 4.921999 7.361003 7.945011 3.610131 5.606922 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112087 43 H 7.364170 2.554668 4.507664 5.765397 5.434870 44 H 4.146867 2.310684 6.149816 3.359343 2.072135 45 H 3.494261 3.840522 6.765638 2.719266 2.043479 46 H 4.204412 4.648742 5.471395 2.622320 5.176755 47 H 3.462204 4.386516 6.569987 3.940023 5.954565 48 H 4.608825 3.468039 4.877587 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442198 6.430674 0.000000 9 N 9.176232 11.265587 7.627330 0.000000 10 C 1.320823 1.357194 5.736003 9.952629 0.000000 11 C 2.201441 1.321496 5.663025 11.335694 2.085602 12 C 2.431676 3.599826 3.369521 10.035437 3.470145 13 C 3.293659 4.409065 2.965407 10.001790 4.286424 14 C 4.606381 5.891156 2.475592 10.044288 5.723928 15 C 5.734104 6.925351 3.169184 10.357341 6.776771 16 C 4.710872 6.426909 1.304377 8.888130 5.981945 17 C 6.029076 8.036077 2.305424 7.756025 7.344848 18 C 5.241610 7.365603 1.377539 6.858437 6.547511 19 C 8.243654 10.390644 6.482215 1.162477 9.104924 20 C 5.630074 7.867020 2.461139 5.389752 6.853874 21 C 6.547265 8.798904 3.730690 4.829850 7.727634 22 C 7.270408 9.521158 4.875024 3.508333 8.343537 23 C 7.190186 9.401421 5.085708 2.591207 8.170233 24 C 6.363269 8.532747 4.248312 3.508910 7.344813 25 C 5.530629 7.726729 2.867738 4.831017 6.645468 26 C 4.018184 4.363530 4.421576 11.335373 4.647609 27 C 4.390462 4.473134 5.177653 11.501115 4.770125 28 C 5.474515 5.047083 6.526913 12.814296 5.615491 29 C 6.166181 5.501406 7.202036 13.905310 6.288114 30 C 5.907770 5.408303 6.683562 13.778328 6.195141 31 C 4.902545 4.858827 5.358722 12.559629 5.424324 32 H 2.100207 2.150286 6.356827 9.657786 1.081900 33 H 3.230216 2.148920 6.155729 12.279024 3.145710 34 H 3.253570 5.037682 1.905907 8.155893 4.394439 35 H 5.082958 6.123496 3.320574 10.941018 6.138317 36 H 6.899002 8.925771 3.349423 7.712845 8.199077 37 H 6.919464 9.124908 4.072025 5.633690 8.124200 38 H 8.103771 10.335397 5.833619 3.490922 9.145674 39 H 6.619537 8.676521 4.888204 3.492335 7.480462 40 H 5.115141 7.205546 2.520759 5.645365 6.206578 41 H 4.182008 4.544825 4.920311 10.692505 4.576250 42 H 7.113444 6.226758 8.275373 14.906753 7.112742 43 H 6.704648 6.077838 7.445167 14.691801 6.963971 44 H 3.259577 3.955579 4.080086 10.965179 4.116276 45 H 2.520674 4.186071 2.760383 9.208947 3.749305 46 H 5.634811 6.959329 2.985573 9.629320 6.662743 47 H 6.634123 7.914801 3.468630 10.540047 7.738631 48 H 6.076930 6.932231 4.175816 11.318477 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965566 2.519003 1.503243 2.479218 17 C 7.206961 4.782699 4.811631 3.912248 4.669269 18 C 6.669369 4.379721 4.263889 3.667466 4.342961 19 C 10.374356 8.959077 8.918759 8.913599 9.256474 20 C 7.386069 5.359535 5.276004 4.929746 5.473948 21 C 8.379330 6.405357 6.522849 6.142217 6.763198 22 C 9.258779 7.483817 7.588431 7.339776 7.878750 23 C 9.256588 7.670921 7.620004 7.537297 7.927658 24 C 8.367655 6.824704 6.587837 6.593389 6.867920 25 C 7.390032 5.626413 5.332681 5.231829 5.558191 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723929 3.582617 2.532694 3.619725 3.661320 28 C 4.385300 4.722785 3.806957 4.766753 4.653921 29 C 4.687408 5.081933 4.350877 5.121834 5.093111 30 C 4.351681 4.392881 3.848360 4.420316 4.634221 31 C 3.660688 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211550 6.628213 7.627508 33 H 1.081162 2.855930 3.585419 4.860582 5.904292 34 H 4.396934 2.661718 1.921873 2.470148 3.062152 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125474 5.740530 5.870917 4.948538 5.668862 37 H 8.625130 6.561837 6.816855 6.309132 7.040328 38 H 10.098480 8.346838 8.551293 8.271047 8.857028 39 H 8.614759 7.279877 6.928047 7.069139 7.210645 40 H 6.836900 5.136309 4.614015 4.607218 4.787279 41 H 4.018377 3.823966 2.724617 3.859935 3.813268 42 H 5.519590 6.129934 5.434742 6.172662 6.057206 43 H 4.997031 5.073686 4.697672 5.095518 5.347395 44 H 2.719049 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175740 46 H 6.068601 4.220158 2.782991 2.168397 1.092503 47 H 6.834466 4.707063 3.511152 2.170152 1.092914 48 H 5.862957 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716595 1.401809 26 C 3.860726 6.240631 5.749225 10.281068 6.755797 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846478 8.739526 29 C 6.573671 8.983921 8.545633 12.897835 9.538790 30 C 5.869169 8.214632 7.958929 12.719609 9.088173 31 C 4.527884 6.852955 6.606901 11.479984 7.760442 32 H 6.768053 7.946502 7.060646 8.903917 7.156879 33 H 5.721279 7.616431 7.214051 11.287619 8.079029 34 H 2.423392 4.170882 3.155666 7.093388 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779783 4.033575 2.685849 4.591079 2.151785 41 H 4.885031 7.125814 6.264829 9.746589 6.893156 42 H 7.638028 10.050815 9.622205 13.915271 10.609181 43 H 6.515035 8.776675 8.662089 13.614934 9.866107 44 H 3.376802 5.133242 5.001461 9.872540 6.121827 45 H 2.554161 3.920940 3.532029 8.118898 4.475617 46 H 2.763857 4.791732 4.182528 8.565550 5.078169 47 H 2.689342 4.480391 4.393031 9.430209 5.579034 48 H 3.434341 5.703696 5.399235 10.233825 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070191 9.021975 7.912628 6.702623 27 C 8.693322 9.599915 9.351895 8.128940 7.045042 28 C 10.076082 10.982822 10.710404 9.465622 8.406320 29 C 10.839071 11.845460 11.699282 10.509156 9.368504 30 C 10.323067 11.429477 11.446215 10.350759 9.120996 31 C 8.969714 10.100032 10.178272 9.135237 7.873604 32 H 7.940025 8.388800 8.111143 7.339507 6.831156 33 H 9.098702 10.063257 10.119439 9.214403 8.156604 34 H 5.101083 5.995409 5.840148 4.722236 3.528084 35 H 6.800798 8.069982 8.397428 7.540834 6.166302 36 H 2.928287 4.248911 5.272150 5.287064 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244162 9.036102 8.656834 7.381810 6.399237 42 H 11.916360 12.911699 12.736605 11.525902 10.407248 43 H 11.054648 12.213260 12.312955 11.263349 10.000948 44 H 7.088665 8.245748 8.555099 7.776955 6.541108 45 H 5.419278 6.517962 6.812281 6.091279 4.901643 46 H 6.433250 7.420246 7.299563 6.144512 4.914668 47 H 6.774059 7.930410 8.086458 7.124115 5.812666 48 H 7.825997 8.928268 8.927700 7.816113 6.534645 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617068 5.600432 6.418158 7.181294 7.195017 33 H 3.148027 3.671372 4.079973 4.070423 3.593766 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024527 9.210554 37 H 8.335470 9.140028 10.509823 11.159196 10.518736 38 H 10.049613 10.624908 12.010026 12.843287 12.381197 39 H 8.134104 8.165308 9.447593 10.583590 10.567258 40 H 5.881365 6.107171 7.445987 8.457236 8.301747 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651457 4.732506 5.438056 5.221070 47 H 4.004027 4.723065 5.635204 5.956305 5.402181 48 H 2.662843 3.187456 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431164 5.025807 4.972409 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850863 8.751710 8.539460 5.213482 5.205135 37 H 9.141960 8.403238 9.278420 5.631147 6.814885 38 H 11.035686 9.149068 10.906080 7.020050 8.938927 39 H 9.429241 7.385668 9.487455 5.010180 8.078583 40 H 7.113774 6.459141 7.565697 2.740069 5.624274 41 H 3.368893 5.262547 4.235253 3.170663 4.520358 42 H 3.389605 7.961231 4.837399 6.929718 6.060476 43 H 2.135752 7.984428 4.096577 6.552621 4.572645 44 H 2.806449 5.153990 2.676935 3.641784 2.557002 45 H 4.104402 4.599010 3.786430 2.555020 3.024792 46 H 4.246083 7.405777 6.244995 2.639543 3.062179 47 H 4.424392 8.587174 6.821982 3.871034 2.512283 48 H 3.062545 7.870450 5.725233 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305450 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801727 10.082862 7.316241 5.416226 42 H 11.087530 12.242324 13.914830 11.558816 9.475823 43 H 9.723427 11.167128 13.133752 11.532064 9.223433 44 H 6.023910 7.103723 9.055102 8.290323 6.096522 45 H 4.826086 5.525910 7.338668 6.660619 4.587087 46 H 5.803138 6.868295 8.444931 6.372335 4.036997 47 H 5.371094 6.958217 8.858580 7.544102 5.157628 48 H 6.700426 8.105740 9.917378 8.081603 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490516 6.393222 6.056349 4.762132 4.403987 47 H 4.891512 6.870272 5.982080 4.903904 4.822648 48 H 3.550609 5.129078 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9603561273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000111 0.000000633 0.000000149 2 9 0.000000275 0.000001069 0.000000651 3 9 -0.000000337 0.000000508 -0.000000047 4 8 -0.000000166 -0.000000002 -0.000000127 5 7 0.000000566 0.000000051 0.000000310 6 7 0.000000840 -0.000000712 0.000000330 7 7 0.000000699 -0.000000475 0.000000559 8 7 -0.000000361 0.000000141 -0.000000156 9 7 -0.000000474 -0.000002021 -0.000001141 10 6 0.000000818 -0.000000633 0.000000326 11 6 0.000001021 0.000000044 0.000000488 12 6 0.000000337 0.000000047 0.000000461 13 6 0.000000076 0.000000297 0.000000129 14 6 -0.000000148 0.000000670 0.000000163 15 6 -0.000000505 0.000000725 -0.000000127 16 6 0.000000170 0.000000350 0.000000013 17 6 -0.000000035 0.000000190 0.000000081 18 6 -0.000000156 -0.000000228 -0.000000160 19 6 -0.000000365 -0.000001759 -0.000000913 20 6 -0.000000210 -0.000000542 -0.000000250 21 6 -0.000000074 -0.000000716 -0.000000395 22 6 -0.000000099 -0.000001105 -0.000000578 23 6 -0.000000414 -0.000001268 -0.000000762 24 6 -0.000000471 -0.000001138 -0.000000776 25 6 -0.000000344 -0.000000779 -0.000000540 26 6 0.000000031 0.000000581 0.000000221 27 6 -0.000000191 0.000000463 0.000000066 28 6 -0.000000109 0.000000567 0.000000208 29 6 -0.000000061 0.000001009 0.000000329 30 6 0.000000129 0.000001140 0.000000480 31 6 0.000000262 0.000000859 0.000000547 32 1 0.000000858 -0.000001020 0.000000254 33 1 0.000000832 0.000000192 0.000000736 34 1 -0.000000195 -0.000000065 -0.000000164 35 1 -0.000000025 0.000000860 0.000000331 36 1 0.000000007 0.000000116 0.000000060 37 1 0.000000047 -0.000000540 -0.000000191 38 1 -0.000000049 -0.000001248 -0.000000533 39 1 -0.000000586 -0.000001314 -0.000000915 40 1 -0.000000502 -0.000000612 -0.000000586 41 1 -0.000000246 0.000000168 -0.000000150 42 1 -0.000000042 0.000001141 0.000000398 43 1 0.000000233 0.000001405 0.000000721 44 1 0.000000599 0.000000441 0.000000530 45 1 0.000000448 0.000000021 0.000000397 46 1 -0.000000710 0.000000539 -0.000000302 47 1 -0.000000690 0.000000977 -0.000000112 48 1 -0.000000569 0.000000976 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 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 0.000000214 RMS 0.000000054 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= -3.82D-11 DEPred=-2.36D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.87353748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 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0.00000 3.13966 D85 0.00619 -0.00000 0.00000 0.00000 0.00000 0.00619 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.195888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976611 6.695389 2 9 0 -1.994763 10.815127 2.800208 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111817 11.204082 5.090517 6 7 0 2.122456 10.931600 5.940769 7 7 0 2.691235 12.623096 4.552816 8 7 0 -0.489712 7.380868 6.490454 9 7 0 3.765513 4.212375 11.970405 10 6 0 3.042669 11.807315 5.578960 11 6 0 1.467941 12.209532 4.271983 12 6 0 -0.110354 10.433928 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352892 8.342837 4.379035 15 6 0 -1.366118 7.118930 3.456152 16 6 0 -1.476018 7.894193 5.808474 17 6 0 -2.183960 7.277357 8.050515 18 6 0 -0.864687 7.031798 7.769187 19 6 0 2.980418 4.692446 11.260117 20 6 0 0.122880 6.437196 8.679386 21 6 0 -0.115377 6.360318 10.059259 22 6 0 0.815470 5.786674 10.908697 23 6 0 2.015175 5.282148 10.387290 24 6 0 2.268689 5.360168 9.011599 25 6 0 1.328059 5.933175 8.170882 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505731 0.054416 30 6 0 -0.782373 10.869070 0.796878 31 6 0 -0.895017 10.438601 2.108455 32 1 0 4.000054 11.862270 6.079860 33 1 0 0.813301 12.606027 3.508341 34 1 0 0.898013 7.979857 5.329454 35 1 0 -2.211510 8.977293 4.142464 36 1 0 -2.733956 7.070003 8.957309 37 1 0 -1.029261 6.767008 10.479613 38 1 0 0.623753 5.734168 11.974945 39 1 0 3.197074 4.969528 8.608859 40 1 0 1.518913 5.987280 7.104950 41 1 0 1.958310 8.675431 2.423416 42 1 0 0.459685 10.823446 -0.974740 43 1 0 -1.569165 11.481949 0.371105 44 1 0 -0.941535 11.084417 4.839193 45 1 0 -0.251349 10.109627 6.148703 46 1 0 -0.485222 6.498881 3.638144 47 1 0 -2.260572 6.517134 3.635744 48 1 0 -1.365649 7.427272 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441361 3.879129 5.595346 2.844239 0.000000 6 N 5.931135 5.179593 6.185615 3.081489 1.348542 7 N 7.626768 5.319677 5.638889 4.495595 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375122 9 N 9.342812 12.683440 13.136020 9.004242 10.161641 10 C 7.211559 5.837947 6.160104 4.060440 2.081023 11 C 6.590668 4.012581 5.246218 3.808532 1.344526 12 C 4.083911 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712552 3.806222 5.595043 2.957282 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337584 19 C 8.183174 11.567615 12.236958 7.970275 9.162808 20 C 3.979680 7.629903 9.467250 4.744797 6.048237 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955335 23 C 6.759236 10.210645 11.198862 6.757187 7.996322 24 C 6.292591 9.301343 9.893126 5.599213 7.131940 25 C 4.977814 7.982402 8.956526 4.461239 6.108836 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602146 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801979 4.784001 3.123128 33 H 6.772033 3.404996 5.057168 4.299345 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240129 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734570 11.356695 6.573201 7.301657 38 H 6.765922 10.809651 12.669686 7.977295 8.806447 39 H 7.118195 9.739950 9.729766 5.786037 7.456319 40 H 4.921993 7.361034 7.945050 3.610184 5.607022 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765397 5.434862 44 H 4.146836 2.310685 6.149818 3.359343 2.072134 45 H 3.494241 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648745 5.471407 2.622319 5.176760 47 H 3.462223 4.386515 6.569994 3.940022 5.954567 48 H 4.608836 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442216 6.430694 0.000000 9 N 9.176282 11.265653 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952698 0.000000 11 C 2.201441 1.321495 5.663040 11.335743 2.085602 12 C 2.431677 3.599826 3.369524 10.035455 3.470145 13 C 3.293654 4.409073 2.965409 10.001799 4.286425 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925361 3.169177 10.357327 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036065 2.305424 7.756023 7.344845 18 C 5.241622 7.365612 1.377539 6.858436 6.547526 19 C 8.243701 10.390704 6.482215 1.162477 9.104987 20 C 5.630097 7.867044 2.461140 5.389751 6.853902 21 C 6.547250 8.798885 3.730686 4.829850 7.727620 22 C 7.270405 9.521155 4.875021 3.508333 8.343538 23 C 7.190227 9.401471 5.085707 2.591207 8.170287 24 C 6.363351 8.532844 4.248315 3.508909 7.344914 25 C 5.530708 7.726817 2.867742 4.831016 6.645560 26 C 4.018170 4.363532 4.421578 11.335382 4.647600 27 C 4.390440 4.473142 5.177656 11.501124 4.770113 28 C 5.474492 5.047087 6.526916 12.814305 5.615474 29 C 6.166160 5.501402 7.202038 13.905319 6.288095 30 C 5.907754 5.408293 6.683563 13.778337 6.195124 31 C 4.902532 4.858819 5.358723 12.559637 5.424311 32 H 2.100207 2.150286 6.356851 9.657869 1.081900 33 H 3.230217 2.148920 6.155740 12.279068 3.145710 34 H 3.253576 5.037706 1.905909 8.155901 4.394456 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.898998 8.925754 3.349423 7.712839 8.199070 37 H 6.919411 9.124844 4.072017 5.633691 8.124143 38 H 8.103746 10.335367 5.833615 3.490922 9.145649 39 H 6.619653 8.676662 4.888209 3.492334 7.480605 40 H 5.115260 7.205677 2.520767 5.645366 6.206713 41 H 4.181987 4.544841 4.920316 10.692515 4.576242 42 H 7.113422 6.226751 8.275375 14.906762 7.112721 43 H 6.704633 6.077823 7.445167 14.691809 6.963952 44 H 3.259580 3.955573 4.080084 10.965193 4.116275 45 H 2.520680 4.186070 2.760387 9.208962 3.749308 46 H 5.634808 6.959347 2.985564 9.629301 6.662751 47 H 6.634123 7.914808 3.468624 10.540029 7.738635 48 H 6.076922 6.932239 4.175810 11.318463 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669372 4.379715 4.263888 3.667465 4.342959 19 C 10.374400 8.959093 8.918767 8.913598 9.256461 20 C 7.386084 5.359536 5.276006 4.929745 5.473942 21 C 8.379306 6.405331 6.522834 6.142212 6.763199 22 C 9.258769 7.483800 7.588421 7.339772 7.878747 23 C 9.256624 7.670933 7.620010 7.537296 7.927647 24 C 8.367732 6.824742 6.587860 6.593392 6.867901 25 C 7.390104 5.626451 5.332705 5.231833 5.558172 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385313 4.722784 3.806957 4.766755 4.653927 29 C 4.687413 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585433 4.860585 5.904306 34 H 4.396955 2.661719 1.921873 2.470146 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625065 6.561784 6.816825 6.309122 7.040335 38 H 10.098446 8.346807 8.551275 8.271042 8.857030 39 H 8.614873 7.279937 6.928082 7.069145 7.210620 40 H 6.837011 5.136376 4.614059 4.607226 4.787250 41 H 4.018399 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068619 4.220158 2.782994 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281076 6.755799 27 C 4.868264 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522773 7.897451 11.846487 8.739528 29 C 6.573671 8.983919 8.545633 12.897843 9.538792 30 C 5.869168 8.214627 7.958927 12.719617 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768062 7.946505 7.060665 8.903993 7.156915 33 H 5.721274 7.616406 7.214048 11.287657 8.079038 34 H 2.423391 4.170880 3.155666 7.093395 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746598 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609184 43 H 6.515032 8.776668 8.662087 13.614942 9.866107 44 H 3.376790 5.133217 5.001449 9.872552 6.121824 45 H 2.554157 3.920922 3.532023 8.118912 4.475617 46 H 2.763857 4.791739 4.182525 8.565532 5.078160 47 H 2.689344 4.480404 4.393032 9.430193 5.579029 48 H 3.434342 5.703702 5.399233 10.233811 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021981 7.912650 6.702644 27 C 8.693309 9.599907 9.351902 8.128963 7.045065 28 C 10.076070 10.982813 10.710410 9.465644 8.406341 29 C 10.839058 11.845451 11.699288 10.509177 9.368524 30 C 10.323053 11.429468 11.446221 10.350779 9.121015 31 C 8.969699 10.100022 10.178277 9.135256 7.873623 32 H 7.940017 8.388809 8.111208 7.339622 6.831259 33 H 9.098673 10.063243 10.119469 9.214472 8.156667 34 H 5.101071 5.995400 5.840154 4.722258 3.528110 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656841 7.381834 6.399262 42 H 11.916348 12.911690 12.736611 11.525922 10.407268 43 H 11.054634 12.213250 12.312960 11.263368 10.000966 44 H 7.088635 8.245728 8.555106 7.776988 6.541139 45 H 5.419248 6.517942 6.812291 6.091316 4.901682 46 H 6.433249 7.420241 7.299547 6.144486 4.914643 47 H 6.774068 7.930414 8.086445 7.124086 5.812638 48 H 7.825996 8.928264 8.927688 7.816096 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600415 6.418134 7.181268 7.194996 33 H 3.148048 3.671407 4.080007 4.070448 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335442 9.140002 10.509796 11.159168 10.518708 38 H 10.049595 10.624891 12.010009 12.843269 12.381179 39 H 8.134139 8.165345 9.447629 10.583625 10.567291 40 H 5.881405 6.107213 7.446026 8.457272 8.301781 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732517 5.438066 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025824 4.972432 0.000000 35 H 2.829447 7.117593 4.766477 3.474616 0.000000 36 H 7.850856 8.751709 8.539429 5.213479 5.205135 37 H 9.141930 8.403186 9.278352 5.631121 6.814875 38 H 11.035668 9.149047 10.906043 7.020035 8.938922 39 H 9.429274 7.385831 9.487559 5.010215 8.078592 40 H 7.113809 6.459286 7.565798 2.740122 5.624283 41 H 3.368892 5.262532 4.235291 3.170664 4.520359 42 H 3.389605 7.961203 4.837423 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552620 4.572642 44 H 2.806451 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405783 6.245018 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870446 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801702 10.082846 7.316280 5.416271 42 H 11.087528 12.242298 13.914813 11.558850 9.475857 43 H 9.723420 11.167098 13.133734 11.532096 9.223463 44 H 6.023883 7.103665 9.055068 8.290376 6.096578 45 H 4.826066 5.525851 7.338633 6.660676 4.587154 46 H 5.803146 6.868301 8.444931 6.372301 4.036958 47 H 5.371109 6.958240 8.858591 7.544061 5.157581 48 H 6.700435 8.105744 9.917377 8.081580 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490528 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550612 5.129084 4.542025 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597469415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000017 0.000012 -0.000017 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000063 0.000000562 0.000000290 2 9 0.000000348 0.000001058 0.000000633 3 9 -0.000000306 0.000000475 -0.000000043 4 8 -0.000000044 -0.000000029 -0.000000066 5 7 0.000000595 -0.000000394 0.000000533 6 7 0.000000481 -0.000000351 0.000000203 7 7 0.000001230 -0.000000451 0.000000613 8 7 -0.000000051 -0.000000081 -0.000000166 9 7 -0.000000440 -0.000002040 -0.000001108 10 6 0.000000864 -0.000000627 0.000000236 11 6 0.000000663 -0.000000122 0.000000638 12 6 0.000000527 0.000000292 0.000000335 13 6 -0.000000038 0.000000345 0.000000174 14 6 -0.000000156 0.000000600 0.000000107 15 6 -0.000000578 0.000000852 -0.000000057 16 6 -0.000000309 0.000000383 0.000000114 17 6 -0.000000130 0.000000126 -0.000000025 18 6 -0.000000150 -0.000000001 -0.000000162 19 6 -0.000000407 -0.000001687 -0.000000967 20 6 -0.000000193 -0.000000541 -0.000000430 21 6 -0.000000134 -0.000000725 -0.000000313 22 6 -0.000000209 -0.000001122 -0.000000511 23 6 -0.000000257 -0.000001362 -0.000000746 24 6 -0.000000413 -0.000001125 -0.000000741 25 6 -0.000000426 -0.000000695 -0.000000606 26 6 -0.000000008 0.000000556 0.000000239 27 6 -0.000000099 0.000000384 0.000000049 28 6 -0.000000205 0.000000687 0.000000055 29 6 -0.000000002 0.000000966 0.000000390 30 6 0.000000146 0.000001109 0.000000579 31 6 0.000000058 0.000000961 0.000000403 32 1 0.000000882 -0.000001039 0.000000244 33 1 0.000000784 0.000000287 0.000000625 34 1 -0.000000103 -0.000000169 -0.000000132 35 1 -0.000000002 0.000000885 0.000000321 36 1 -0.000000045 0.000000142 -0.000000003 37 1 0.000000055 -0.000000599 -0.000000185 38 1 -0.000000080 -0.000001261 -0.000000530 39 1 -0.000000578 -0.000001268 -0.000000929 40 1 -0.000000451 -0.000000581 -0.000000569 41 1 -0.000000252 0.000000131 -0.000000109 42 1 -0.000000049 0.000001137 0.000000414 43 1 0.000000259 0.000001393 0.000000723 44 1 0.000000555 0.000000431 0.000000628 45 1 0.000000475 0.000000015 0.000000302 46 1 -0.000000647 0.000000527 -0.000000277 47 1 -0.000000661 0.000000982 -0.000000116 48 1 -0.000000563 0.000000983 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 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 0.000000245 RMS 0.000000046 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 1.73D-11 DEPred=-2.20D-11 R=-7.87D-01 Trust test=-7.87D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.52352071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 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0.00000 0.00000 0.00000 0.00081 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 0.000027 0.000004 NO Predicted change in Energy=-1.231943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976598 6.695386 2 9 0 -1.994763 10.815137 2.800211 3 9 0 2.386989 9.360143 -0.036059 4 8 0 1.081034 8.426394 4.479609 5 7 0 1.111827 11.204072 5.090521 6 7 0 2.122454 10.931588 5.940786 7 7 0 2.691268 12.623059 4.552818 8 7 0 -0.489717 7.380873 6.490454 9 7 0 3.765530 4.212409 11.970407 10 6 0 3.042682 11.807287 5.578975 11 6 0 1.467972 12.209507 4.271978 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055259 9.193683 4.184244 14 6 0 -1.352900 8.342844 4.379037 15 6 0 -1.366133 7.118939 3.456151 16 6 0 -1.476025 7.894195 5.808474 17 6 0 -2.183968 7.277344 8.050511 18 6 0 -0.864692 7.031796 7.769186 19 6 0 2.980430 4.692473 11.260118 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115395 6.360283 10.059252 22 6 0 0.815455 5.786647 10.908691 23 6 0 2.015183 5.282166 10.387290 24 6 0 2.268713 5.360223 9.011604 25 6 0 1.328078 5.933221 8.170886 26 6 0 0.068975 9.646647 2.734864 27 6 0 1.185373 9.289433 1.978296 28 6 0 1.299915 9.719917 0.665792 29 6 0 0.336111 10.505730 0.054415 30 6 0 -0.782376 10.869074 0.796879 31 6 0 -0.895020 10.438605 2.108456 32 1 0 4.000063 11.862235 6.079884 33 1 0 0.813344 12.606002 3.508325 34 1 0 0.898007 7.979856 5.329453 35 1 0 -2.211516 8.977304 4.142470 36 1 0 -2.733964 7.069984 8.957302 37 1 0 -1.029297 6.766937 10.479603 38 1 0 0.623725 5.734112 11.974935 39 1 0 3.197114 4.969618 8.608868 40 1 0 1.518946 5.987354 7.104959 41 1 0 1.958298 8.675422 2.423412 42 1 0 0.459679 10.823444 -0.974742 43 1 0 -1.569166 11.481957 0.371107 44 1 0 -0.941526 11.084426 4.839191 45 1 0 -0.251352 10.109630 6.148702 46 1 0 -0.485237 6.498887 3.638138 47 1 0 -2.260588 6.517145 3.635744 48 1 0 -1.365667 7.427283 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916306 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441375 3.879136 5.595350 2.844233 0.000000 6 N 5.931139 5.179599 6.185636 3.081492 1.348542 7 N 7.626784 5.319690 5.638883 4.495577 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375112 9 N 9.342813 12.683433 13.136010 9.004234 10.161610 10 C 7.211567 5.837957 6.160118 4.060432 2.081023 11 C 6.590688 4.012593 5.246204 3.808514 1.344526 12 C 4.083927 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712543 3.806220 5.595038 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333832 9.519681 4.973117 5.919713 18 C 2.540641 6.346766 8.770204 4.068424 5.337580 19 C 8.183175 11.567609 12.236950 7.970268 9.162779 20 C 3.979680 7.629903 9.467246 4.744794 6.048226 21 C 4.695256 8.721894 10.824805 6.068994 7.046748 22 C 6.069253 9.946381 11.620119 6.954991 7.955340 23 C 6.759237 10.210641 11.198855 6.757181 7.996298 24 C 6.292593 9.301329 9.893107 5.599194 7.131890 25 C 4.977816 7.982388 8.956508 4.461218 6.108787 26 C 5.260868 2.372478 3.623988 2.357417 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588171 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922459 2.342249 3.607705 4.795986 4.704848 31 C 5.602153 1.352677 4.066154 3.684582 3.675062 32 H 7.998878 6.913075 6.802002 4.783996 3.123128 33 H 6.772059 3.405009 5.057135 4.299323 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240120 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036870 6.843449 37 H 4.419113 8.734593 11.356711 6.573221 7.301698 38 H 6.765921 10.809665 12.669696 7.977307 8.806467 39 H 7.118198 9.739927 9.729737 5.786007 7.456246 40 H 4.921997 7.361011 7.945020 3.610145 5.606947 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869067 4.502735 2.595553 5.990148 6.112086 43 H 7.364169 2.554668 4.507664 5.765397 5.434870 44 H 4.146860 2.310684 6.149815 3.359343 2.072135 45 H 3.494255 3.840523 6.765637 2.719267 2.043479 46 H 4.204415 4.648742 5.471398 2.622320 5.176756 47 H 3.462209 4.386515 6.569989 3.940023 5.954565 48 H 4.608828 3.468038 4.877589 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430678 0.000000 9 N 9.176241 11.265598 7.627330 0.000000 10 C 1.320823 1.357194 5.736006 9.952641 0.000000 11 C 2.201441 1.321496 5.663028 11.335702 2.085602 12 C 2.431676 3.599827 3.369522 10.035441 3.470145 13 C 3.293658 4.409067 2.965407 10.001792 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723928 15 C 5.734104 6.925354 3.169182 10.357337 6.776772 16 C 4.710872 6.426910 1.304377 8.888129 5.981945 17 C 6.029072 8.036072 2.305424 7.756025 7.344844 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243663 10.390654 6.482214 1.162477 9.104934 20 C 5.630076 7.867022 2.461139 5.389752 6.853877 21 C 6.547257 8.798895 3.730689 4.829850 7.727625 22 C 7.270403 9.521152 4.875023 3.508333 8.343531 23 C 7.190193 9.401429 5.085707 2.591207 8.170241 24 C 6.363288 8.532768 4.248313 3.508910 7.344835 25 C 5.530647 7.726748 2.867739 4.831016 6.645488 26 C 4.018182 4.363531 4.421576 11.335375 4.647608 27 C 4.390458 4.473136 5.177653 11.501115 4.770123 28 C 5.474511 5.047084 6.526913 12.814297 5.615488 29 C 6.166177 5.501407 7.202036 13.905311 6.288112 30 C 5.907768 5.408303 6.683562 13.778329 6.195140 31 C 4.902543 4.858827 5.358722 12.559630 5.424323 32 H 2.100207 2.150286 6.356831 9.657800 1.081900 33 H 3.230216 2.148920 6.155732 12.279032 3.145710 34 H 3.253571 5.037686 1.905907 8.155894 4.394442 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898997 8.925765 3.349424 7.712844 8.199071 37 H 6.919445 9.124887 4.072023 5.633690 8.124180 38 H 8.103759 10.335384 5.833618 3.490922 9.145661 39 H 6.619565 8.676554 4.888205 3.492335 7.480495 40 H 5.115171 7.205578 2.520761 5.645366 6.206611 41 H 4.182004 4.544828 4.920312 10.692505 4.576248 42 H 7.113441 6.226758 8.275373 14.906753 7.112739 43 H 6.704646 6.077838 7.445167 14.691802 6.963969 44 H 3.259578 3.955578 4.080087 10.965183 4.116276 45 H 2.520675 4.186071 2.760385 9.208952 3.749305 46 H 5.634810 6.959333 2.985571 9.629315 6.662745 47 H 6.634123 7.914802 3.468629 10.540043 7.738632 48 H 6.076928 6.932234 4.175814 11.318473 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206955 4.782694 4.811630 3.912248 4.669271 18 C 6.669368 4.379719 4.263889 3.667466 4.342961 19 C 10.374364 8.959081 8.918761 8.913598 9.256471 20 C 7.386071 5.359535 5.276004 4.929746 5.473947 21 C 8.379321 6.405350 6.522844 6.142216 6.763199 22 C 9.258773 7.483812 7.588428 7.339775 7.878750 23 C 9.256594 7.670924 7.620005 7.537296 7.927656 24 C 8.367672 6.824714 6.587843 6.593390 6.867915 25 C 7.390049 5.626423 5.332687 5.231830 5.558186 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121835 5.093112 30 C 4.351683 4.392881 3.848360 4.420316 4.634222 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585422 4.860583 5.904295 34 H 4.396938 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125468 5.740525 5.870915 4.948538 5.668865 37 H 8.625111 6.561823 6.816847 6.309129 7.040330 38 H 10.098467 8.346830 8.551288 8.271046 8.857029 39 H 8.614786 7.279893 6.928056 7.069141 7.210638 40 H 6.836927 5.136327 4.614027 4.607220 4.787271 41 H 4.018380 3.823965 2.724617 3.859936 3.813270 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997032 5.073686 4.697672 5.095518 5.347395 44 H 2.719047 1.091203 2.188455 2.810204 4.221159 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512206 7.359939 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852954 6.606900 11.479985 7.760442 32 H 6.768053 7.946499 7.060646 8.903929 7.156883 33 H 5.721278 7.616425 7.214050 11.287626 8.079030 34 H 2.423392 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603774 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881616 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515035 8.776673 8.662089 13.614935 9.866107 44 H 3.376800 5.133237 5.001459 9.872544 6.121827 45 H 2.554159 3.920934 3.532027 8.118902 4.475617 46 H 2.763857 4.791734 4.182527 8.565545 5.078167 47 H 2.689342 4.480395 4.393032 9.430206 5.579033 48 H 3.434341 5.703698 5.399234 10.233821 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029997 9.070187 9.021976 7.912633 6.702628 27 C 8.693317 9.599912 9.351895 8.128945 7.045047 28 C 10.076077 10.982818 10.710404 9.465626 8.406324 29 C 10.839067 11.845456 11.699283 10.509160 9.368508 30 C 10.323063 11.429474 11.446216 10.350763 9.121000 31 C 8.969709 10.100029 10.178273 9.135241 7.873608 32 H 7.940016 8.388795 8.111153 7.339532 6.831178 33 H 9.098693 10.063252 10.119444 9.214418 8.156619 34 H 5.101079 5.995405 5.840148 4.722241 3.528090 35 H 6.800796 8.069981 8.397428 7.540835 6.166303 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656834 7.381814 6.399242 42 H 11.916356 12.911696 12.736605 11.525906 10.407252 43 H 11.054644 12.213257 12.312956 11.263354 10.000952 44 H 7.088658 8.245744 8.555101 7.776965 6.541117 45 H 5.419270 6.517957 6.812284 6.091290 4.901655 46 H 6.433250 7.420245 7.299559 6.144505 4.914662 47 H 6.774062 7.930412 8.086455 7.124108 5.812659 48 H 7.825997 8.928268 8.927697 7.816109 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418154 7.181290 7.195015 33 H 3.148032 3.671379 4.079979 4.070429 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306243 9.593929 10.024526 9.210553 37 H 8.335462 9.140020 10.509815 11.159188 10.518729 38 H 10.049607 10.624902 12.010020 12.843281 12.381191 39 H 8.134112 8.165316 9.447600 10.583598 10.567265 40 H 5.881375 6.107181 7.445996 8.457245 8.301755 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187458 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025810 4.972414 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850861 8.751705 8.539452 5.213480 5.205135 37 H 9.141952 8.403217 9.278401 5.631139 6.814882 38 H 11.035681 9.149054 10.906068 7.020045 8.938926 39 H 9.429249 7.385706 9.487479 5.010189 8.078585 40 H 7.113783 6.459176 7.565722 2.740082 5.624276 41 H 3.368893 5.262544 4.235259 3.170663 4.520359 42 H 3.389605 7.961228 4.837404 6.929718 6.060476 43 H 2.135752 7.984426 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676932 3.641785 2.557002 45 H 4.104402 4.599010 3.786429 2.555021 3.024792 46 H 4.246084 7.405778 6.245000 2.639542 3.062179 47 H 4.424391 8.587174 6.821985 3.871033 2.512282 48 H 3.062545 7.870449 5.725237 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082856 7.316250 5.416236 42 H 11.087530 12.242317 13.914825 11.558824 9.475831 43 H 9.723426 11.167120 13.133747 11.532072 9.223440 44 H 6.023904 7.103709 9.055094 8.290337 6.096538 45 H 4.826079 5.525894 7.338659 6.660635 4.587106 46 H 5.803140 6.868297 8.444932 6.372326 4.036987 47 H 5.371098 6.958224 8.858584 7.544091 5.157616 48 H 6.700429 8.105742 9.917378 8.081597 5.697156 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891514 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602740209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000011 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000079 0.000000630 0.000000159 2 9 0.000000294 0.000001062 0.000000646 3 9 -0.000000331 0.000000500 -0.000000046 4 8 -0.000000184 0.000000017 -0.000000103 5 7 0.000000736 0.000000136 0.000000309 6 7 0.000000763 -0.000000712 0.000000339 7 7 0.000000643 -0.000000390 0.000000410 8 7 -0.000000272 0.000000089 -0.000000059 9 7 -0.000000436 -0.000002050 -0.000001104 10 6 0.000000791 -0.000000778 0.000000438 11 6 0.000000867 -0.000000011 0.000000466 12 6 0.000000384 0.000000088 0.000000430 13 6 0.000000123 0.000000297 0.000000155 14 6 -0.000000136 0.000000613 0.000000142 15 6 -0.000000522 0.000000739 -0.000000124 16 6 -0.000000015 0.000000411 0.000000012 17 6 0.000000015 0.000000184 0.000000031 18 6 -0.000000145 -0.000000235 -0.000000144 19 6 -0.000000418 -0.000001714 -0.000000967 20 6 -0.000000228 -0.000000521 -0.000000317 21 6 -0.000000058 -0.000000724 -0.000000378 22 6 -0.000000108 -0.000001102 -0.000000570 23 6 -0.000000389 -0.000001280 -0.000000758 24 6 -0.000000474 -0.000001132 -0.000000768 25 6 -0.000000348 -0.000000781 -0.000000529 26 6 0.000000039 0.000000569 0.000000219 27 6 -0.000000170 0.000000449 0.000000059 28 6 -0.000000133 0.000000594 0.000000177 29 6 -0.000000045 0.000000996 0.000000339 30 6 0.000000129 0.000001140 0.000000501 31 6 0.000000219 0.000000889 0.000000512 32 1 0.000000919 -0.000001016 0.000000277 33 1 0.000000884 0.000000188 0.000000777 34 1 -0.000000194 -0.000000067 -0.000000175 35 1 -0.000000023 0.000000868 0.000000333 36 1 -0.000000014 0.000000116 0.000000060 37 1 0.000000037 -0.000000551 -0.000000189 38 1 -0.000000058 -0.000001251 -0.000000545 39 1 -0.000000593 -0.000001301 -0.000000917 40 1 -0.000000490 -0.000000610 -0.000000579 41 1 -0.000000263 0.000000164 -0.000000144 42 1 -0.000000045 0.000001141 0.000000400 43 1 0.000000237 0.000001404 0.000000719 44 1 0.000000592 0.000000424 0.000000562 45 1 0.000000451 0.000000028 0.000000378 46 1 -0.000000701 0.000000543 -0.000000298 47 1 -0.000000683 0.000000974 -0.000000116 48 1 -0.000000568 0.000000973 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000228 RMS 0.000000044 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -5.91D-12 DEPred=-1.23D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.25905401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.185555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976610 6.695388 2 9 0 -1.994763 10.815127 2.800208 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111817 11.204082 5.090518 6 7 0 2.122456 10.931599 5.940769 7 7 0 2.691235 12.623095 4.552816 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765514 4.212377 11.970406 10 6 0 3.042669 11.807314 5.578960 11 6 0 1.467942 12.209531 4.271983 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352892 8.342837 4.379035 15 6 0 -1.366119 7.118930 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277357 8.050515 18 6 0 -0.864688 7.031798 7.769187 19 6 0 2.980418 4.692448 11.260118 20 6 0 0.122880 6.437196 8.679386 21 6 0 -0.115377 6.360317 10.059258 22 6 0 0.815469 5.786674 10.908697 23 6 0 2.015175 5.282149 10.387290 24 6 0 2.268690 5.360169 9.011599 25 6 0 1.328059 5.933175 8.170882 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869070 0.796878 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000055 11.862268 6.079860 33 1 0 0.813301 12.606027 3.508341 34 1 0 0.898012 7.979856 5.329454 35 1 0 -2.211510 8.977293 4.142464 36 1 0 -2.733956 7.070002 8.957308 37 1 0 -1.029262 6.767007 10.479612 38 1 0 0.623753 5.734168 11.974945 39 1 0 3.197075 4.969530 8.608859 40 1 0 1.518913 5.987280 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481949 0.371106 44 1 0 -0.941535 11.084417 4.839193 45 1 0 -0.251349 10.109627 6.148703 46 1 0 -0.485222 6.498881 3.638144 47 1 0 -2.260573 6.517134 3.635743 48 1 0 -1.365649 7.427272 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441361 3.879129 5.595346 2.844239 0.000000 6 N 5.931136 5.179593 6.185615 3.081489 1.348542 7 N 7.626769 5.319677 5.638888 4.495595 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683439 13.136019 9.004242 10.161639 10 C 7.211560 5.837947 6.160103 4.060439 2.081023 11 C 6.590668 4.012581 5.246217 3.808532 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957282 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337583 19 C 8.183174 11.567614 12.236958 7.970275 9.162806 20 C 3.979680 7.629903 9.467250 4.744797 6.048237 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955334 23 C 6.759236 10.210645 11.198862 6.757187 7.996321 24 C 6.292591 9.301343 9.893125 5.599213 7.131939 25 C 4.977814 7.982401 8.956526 4.461238 6.108834 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801979 4.784001 3.123128 33 H 6.772033 3.404996 5.057168 4.299345 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240129 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734570 11.356695 6.573201 7.301657 38 H 6.765922 10.809651 12.669686 7.977295 8.806447 39 H 7.118195 9.739949 9.729766 5.786036 7.456317 40 H 4.921994 7.361034 7.945049 3.610183 5.607021 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364161 2.554668 4.507664 5.765397 5.434862 44 H 4.146836 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648745 5.471407 2.622319 5.176760 47 H 3.462223 4.386516 6.569994 3.940022 5.954566 48 H 4.608835 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176280 11.265651 7.627330 0.000000 10 C 1.320823 1.357194 5.736024 9.952695 0.000000 11 C 2.201442 1.321495 5.663039 11.335741 2.085602 12 C 2.431677 3.599826 3.369524 10.035454 3.470145 13 C 3.293654 4.409073 2.965409 10.001799 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925361 3.169177 10.357327 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036066 2.305424 7.756023 7.344846 18 C 5.241621 7.365612 1.377539 6.858436 6.547525 19 C 8.243699 10.390702 6.482214 1.162477 9.104984 20 C 5.630096 7.867043 2.461139 5.389751 6.853902 21 C 6.547249 8.798884 3.730686 4.829850 7.727619 22 C 7.270404 9.521154 4.875021 3.508333 8.343537 23 C 7.190226 9.401469 5.085707 2.591207 8.170285 24 C 6.363350 8.532842 4.248315 3.508909 7.344912 25 C 5.530706 7.726815 2.867742 4.831016 6.645558 26 C 4.018170 4.363532 4.421578 11.335382 4.647600 27 C 4.390440 4.473142 5.177656 11.501123 4.770113 28 C 5.474492 5.047086 6.526916 12.814305 5.615474 29 C 6.166159 5.501401 7.202038 13.905319 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195124 31 C 4.902532 4.858819 5.358723 12.559637 5.424311 32 H 2.100207 2.150286 6.356851 9.657866 1.081900 33 H 3.230217 2.148920 6.155740 12.279066 3.145710 34 H 3.253576 5.037706 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898998 8.925754 3.349423 7.712839 8.199070 37 H 6.919411 9.124844 4.072017 5.633691 8.124143 38 H 8.103745 10.335366 5.833615 3.490922 9.145648 39 H 6.619651 8.676659 4.888209 3.492334 7.480602 40 H 5.115259 7.205676 2.520767 5.645366 6.206711 41 H 4.181987 4.544841 4.920315 10.692514 4.576242 42 H 7.113422 6.226751 8.275375 14.906762 7.112720 43 H 6.704633 6.077823 7.445167 14.691809 6.963952 44 H 3.259580 3.955573 4.080084 10.965192 4.116275 45 H 2.520680 4.186070 2.760387 9.208961 3.749308 46 H 5.634808 6.959347 2.985564 9.629301 6.662751 47 H 6.634123 7.914808 3.468624 10.540029 7.738635 48 H 6.076922 6.932239 4.175810 11.318463 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782682 4.811626 3.912249 4.669276 18 C 6.669372 4.379715 4.263888 3.667465 4.342959 19 C 10.374399 8.959092 8.918767 8.913598 9.256462 20 C 7.386084 5.359536 5.276006 4.929745 5.473943 21 C 8.379305 6.405331 6.522834 6.142212 6.763199 22 C 9.258768 7.483800 7.588421 7.339772 7.878748 23 C 9.256623 7.670932 7.620010 7.537296 7.927647 24 C 8.367731 6.824741 6.587860 6.593392 6.867901 25 C 7.390103 5.626451 5.332704 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904306 34 H 4.396955 2.661719 1.921873 2.470146 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625065 6.561784 6.816825 6.309122 7.040335 38 H 10.098445 8.346807 8.551275 8.271041 8.857030 39 H 8.614871 7.279936 6.928082 7.069145 7.210620 40 H 6.837010 5.136375 4.614058 4.607226 4.787250 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534336 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755799 27 C 4.868264 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897843 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768062 7.946505 7.060665 8.903990 7.156914 33 H 5.721274 7.616407 7.214048 11.287656 8.079038 34 H 2.423391 4.170880 3.155666 7.093395 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746598 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609183 43 H 6.515032 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133217 5.001449 9.872551 6.121823 45 H 2.554157 3.920922 3.532022 8.118910 4.475617 46 H 2.763857 4.791739 4.182525 8.565533 5.078160 47 H 2.689344 4.480403 4.393032 9.430193 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021981 7.912649 6.702644 27 C 8.693309 9.599907 9.351901 8.128963 7.045065 28 C 10.076070 10.982813 10.710410 9.465644 8.406341 29 C 10.839058 11.845451 11.699288 10.509176 9.368524 30 C 10.323053 11.429468 11.446221 10.350779 9.121015 31 C 8.969699 10.100022 10.178277 9.135256 7.873623 32 H 7.940016 8.388807 8.111206 7.339619 6.831257 33 H 9.098673 10.063242 10.119468 9.214470 8.156666 34 H 5.101071 5.995400 5.840153 4.722258 3.528110 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656841 7.381833 6.399261 42 H 11.916348 12.911690 12.736611 11.525922 10.407268 43 H 11.054633 12.213250 12.312960 11.263368 10.000965 44 H 7.088634 8.245728 8.555105 7.776987 6.541139 45 H 5.419248 6.517942 6.812290 6.091315 4.901681 46 H 6.433250 7.420242 7.299548 6.144487 4.914644 47 H 6.774068 7.930414 8.086445 7.124087 5.812638 48 H 7.825997 8.928265 8.927688 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418134 7.181268 7.194995 33 H 3.148048 3.671407 4.080007 4.070448 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335442 9.140002 10.509797 11.159168 10.518708 38 H 10.049595 10.624891 12.010009 12.843269 12.381178 39 H 8.134139 8.165344 9.447628 10.583624 10.567290 40 H 5.881405 6.107212 7.446025 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438066 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025823 4.972432 0.000000 35 H 2.829447 7.117593 4.766477 3.474616 0.000000 36 H 7.850856 8.751710 8.539429 5.213479 5.205135 37 H 9.141930 8.403186 9.278352 5.631121 6.814875 38 H 11.035668 9.149046 10.906042 7.020035 8.938922 39 H 9.429273 7.385828 9.487557 5.010215 8.078591 40 H 7.113808 6.459284 7.565797 2.740121 5.624283 41 H 3.368892 5.262532 4.235291 3.170664 4.520359 42 H 3.389605 7.961203 4.837422 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552620 4.572642 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405782 6.245018 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801702 10.082846 7.316280 5.416271 42 H 11.087528 12.242298 13.914813 11.558850 9.475857 43 H 9.723420 11.167098 13.133734 11.532096 9.223463 44 H 6.023884 7.103665 9.055067 8.290375 6.096578 45 H 4.826066 5.525851 7.338633 6.660675 4.587153 46 H 5.803145 6.868301 8.444931 6.372302 4.036959 47 H 5.371109 6.958240 8.858592 7.544062 5.157582 48 H 6.700434 8.105744 9.917377 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129084 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597904935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000011 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000062 0.000000562 0.000000274 2 9 0.000000337 0.000001064 0.000000634 3 9 -0.000000308 0.000000479 -0.000000045 4 8 -0.000000058 -0.000000032 -0.000000075 5 7 0.000000513 -0.000000377 0.000000512 6 7 0.000000528 -0.000000358 0.000000197 7 7 0.000001221 -0.000000451 0.000000627 8 7 -0.000000089 -0.000000054 -0.000000194 9 7 -0.000000452 -0.000002033 -0.000001119 10 6 0.000000869 -0.000000603 0.000000226 11 6 0.000000754 -0.000000124 0.000000660 12 6 0.000000500 0.000000252 0.000000348 13 6 -0.000000034 0.000000363 0.000000159 14 6 -0.000000160 0.000000612 0.000000117 15 6 -0.000000564 0.000000838 -0.000000060 16 6 -0.000000265 0.000000377 0.000000093 17 6 -0.000000132 0.000000130 0.000000001 18 6 -0.000000156 -0.000000017 -0.000000155 19 6 -0.000000392 -0.000001700 -0.000000952 20 6 -0.000000191 -0.000000542 -0.000000407 21 6 -0.000000127 -0.000000725 -0.000000320 22 6 -0.000000201 -0.000001118 -0.000000521 23 6 -0.000000271 -0.000001354 -0.000000739 24 6 -0.000000420 -0.000001126 -0.000000746 25 6 -0.000000422 -0.000000701 -0.000000602 26 6 0.000000005 0.000000551 0.000000235 27 6 -0.000000127 0.000000398 0.000000062 28 6 -0.000000194 0.000000667 0.000000074 29 6 -0.000000004 0.000000968 0.000000378 30 6 0.000000137 0.000001115 0.000000570 31 6 0.000000093 0.000000940 0.000000429 32 1 0.000000857 -0.000001033 0.000000232 33 1 0.000000778 0.000000283 0.000000624 34 1 -0.000000100 -0.000000165 -0.000000134 35 1 -0.000000003 0.000000877 0.000000325 36 1 -0.000000040 0.000000139 0.000000004 37 1 0.000000053 -0.000000595 -0.000000187 38 1 -0.000000078 -0.000001262 -0.000000528 39 1 -0.000000573 -0.000001271 -0.000000929 40 1 -0.000000455 -0.000000581 -0.000000573 41 1 -0.000000247 0.000000133 -0.000000112 42 1 -0.000000049 0.000001139 0.000000411 43 1 0.000000255 0.000001397 0.000000721 44 1 0.000000569 0.000000437 0.000000619 45 1 0.000000468 0.000000011 0.000000316 46 1 -0.000000658 0.000000529 -0.000000282 47 1 -0.000000665 0.000000981 -0.000000116 48 1 -0.000000564 0.000000982 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 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 0.000000220 RMS 0.000000042 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= 2.50D-11 DEPred=-1.19D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.69446562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.423834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976599 6.695386 2 9 0 -1.994763 10.815135 2.800210 3 9 0 2.386991 9.360145 -0.036058 4 8 0 1.081035 8.426394 4.479609 5 7 0 1.111825 11.204073 5.090521 6 7 0 2.122454 10.931590 5.940785 7 7 0 2.691265 12.623063 4.552818 8 7 0 -0.489716 7.380873 6.490454 9 7 0 3.765528 4.212406 11.970406 10 6 0 3.042680 11.807290 5.578975 11 6 0 1.467969 12.209509 4.271979 12 6 0 -0.110353 10.433929 5.116188 13 6 0 -0.055258 9.193683 4.184244 14 6 0 -1.352899 8.342843 4.379036 15 6 0 -1.366132 7.118938 3.456151 16 6 0 -1.476024 7.894194 5.808474 17 6 0 -2.183967 7.277345 8.050511 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980429 4.692471 11.260118 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115393 6.360287 10.059253 22 6 0 0.815457 5.786651 10.908692 23 6 0 2.015182 5.282165 10.387290 24 6 0 2.268710 5.360216 9.011603 25 6 0 1.328076 5.933216 8.170885 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185374 9.289434 1.978297 28 6 0 1.299917 9.719918 0.665793 29 6 0 0.336112 10.505730 0.054415 30 6 0 -0.782375 10.869073 0.796879 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000062 11.862239 6.079883 33 1 0 0.813340 12.606004 3.508326 34 1 0 0.898008 7.979856 5.329453 35 1 0 -2.211515 8.977303 4.142469 36 1 0 -2.733963 7.069987 8.957303 37 1 0 -1.029292 6.766945 10.479604 38 1 0 0.623729 5.734119 11.974936 39 1 0 3.197110 4.969608 8.608867 40 1 0 1.518942 5.987345 7.104957 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459680 10.823444 -0.974742 43 1 0 -1.569165 11.481956 0.371107 44 1 0 -0.941528 11.084425 4.839191 45 1 0 -0.251353 10.109630 6.148702 46 1 0 -0.485236 6.498886 3.638138 47 1 0 -2.260586 6.517143 3.635744 48 1 0 -1.365665 7.427282 2.407810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441373 3.879135 5.595350 2.844233 0.000000 6 N 5.931138 5.179599 6.185635 3.081492 1.348542 7 N 7.626782 5.319689 5.638883 4.495579 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683433 13.136011 9.004235 10.161613 10 C 7.211565 5.837957 6.160117 4.060433 2.081023 11 C 6.590685 4.012592 5.246205 3.808515 1.344526 12 C 4.083925 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157546 2.930473 4.262361 17 C 1.713050 6.333831 9.519681 4.973117 5.919711 18 C 2.540641 6.346766 8.770204 4.068423 5.337580 19 C 8.183175 11.567610 12.236950 7.970269 9.162782 20 C 3.979680 7.629903 9.467246 4.744794 6.048227 21 C 4.695256 8.721892 10.824804 6.068992 7.046746 22 C 6.069253 9.946380 11.620118 6.954990 7.955339 23 C 6.759236 10.210642 11.198855 6.757182 7.996300 24 C 6.292593 9.301331 9.893109 5.599196 7.131895 25 C 4.977815 7.982390 8.956510 4.461221 6.108793 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602153 1.352677 4.066154 3.684582 3.675062 32 H 7.998877 6.913075 6.802000 4.783997 3.123128 33 H 6.772056 3.405008 5.057138 4.299324 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244470 10.599507 6.036870 6.843447 37 H 4.419114 8.734590 11.356709 6.573218 7.301692 38 H 6.765921 10.809663 12.669694 7.977306 8.806464 39 H 7.118197 9.739929 9.729740 5.786010 7.456254 40 H 4.921997 7.361014 7.945023 3.610149 5.606956 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434869 44 H 4.146858 2.310685 6.149816 3.359343 2.072134 45 H 3.494253 3.840523 6.765637 2.719266 2.043480 46 H 4.204416 4.648742 5.471399 2.622320 5.176756 47 H 3.462211 4.386515 6.569990 3.940022 5.954566 48 H 4.608829 3.468038 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176244 11.265603 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952646 0.000000 11 C 2.201441 1.321496 5.663029 11.335706 2.085602 12 C 2.431676 3.599827 3.369522 10.035443 3.470145 13 C 3.293658 4.409068 2.965408 10.001793 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169181 10.357336 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029072 8.036071 2.305424 7.756025 7.344844 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243666 10.390658 6.482214 1.162477 9.104939 20 C 5.630078 7.867024 2.461139 5.389752 6.853879 21 C 6.547255 8.798893 3.730688 4.829850 7.727623 22 C 7.270402 9.521151 4.875023 3.508333 8.343531 23 C 7.190196 9.401433 5.085707 2.591207 8.170245 24 C 6.363295 8.532776 4.248313 3.508910 7.344843 25 C 5.530653 7.726755 2.867739 4.831016 6.645496 26 C 4.018181 4.363531 4.421576 11.335375 4.647608 27 C 4.390456 4.473137 5.177654 11.501116 4.770122 28 C 5.474510 5.047085 6.526913 12.814297 5.615488 29 C 6.166176 5.501407 7.202036 13.905311 6.288111 30 C 5.907767 5.408303 6.683562 13.778330 6.195139 31 C 4.902543 4.858827 5.358722 12.559630 5.424323 32 H 2.100207 2.150286 6.356832 9.657806 1.081900 33 H 3.230216 2.148920 6.155732 12.279035 3.145710 34 H 3.253572 5.037688 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898996 8.925763 3.349424 7.712843 8.199070 37 H 6.919440 9.124881 4.072023 5.633690 8.124174 38 H 8.103756 10.335380 5.833618 3.490922 9.145657 39 H 6.619575 8.676565 4.888206 3.492335 7.480507 40 H 5.115181 7.205589 2.520762 5.645366 6.206622 41 H 4.182002 4.544829 4.920312 10.692506 4.576248 42 H 7.113439 6.226758 8.275373 14.906754 7.112738 43 H 6.704645 6.077837 7.445167 14.691802 6.963968 44 H 3.259578 3.955578 4.080087 10.965184 4.116276 45 H 2.520675 4.186071 2.760385 9.208953 3.749306 46 H 5.634810 6.959334 2.985570 9.629313 6.662746 47 H 6.634123 7.914803 3.468628 10.540041 7.738632 48 H 6.076928 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206954 4.782693 4.811629 3.912248 4.669272 18 C 6.669368 4.379718 4.263888 3.667465 4.342961 19 C 10.374367 8.959082 8.918761 8.913598 9.256470 20 C 7.386072 5.359535 5.276004 4.929745 5.473946 21 C 8.379318 6.405347 6.522843 6.142215 6.763199 22 C 9.258771 7.483811 7.588426 7.339775 7.878749 23 C 9.256596 7.670925 7.620005 7.537296 7.927655 24 C 8.367679 6.824717 6.587845 6.593390 6.867913 25 C 7.390054 5.626426 5.332689 5.231830 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723933 3.582616 2.532694 3.619725 3.661322 28 C 4.385303 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211550 6.628213 7.627509 33 H 1.081163 2.855930 3.585423 4.860583 5.904296 34 H 4.396939 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125466 5.740523 5.870915 4.948538 5.668866 37 H 8.625105 6.561818 6.816844 6.309129 7.040331 38 H 10.098464 8.346827 8.551286 8.271045 8.857029 39 H 8.614795 7.279898 6.928059 7.069141 7.210636 40 H 6.836936 5.136333 4.614030 4.607221 4.787268 41 H 4.018382 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997031 5.073686 4.697672 5.095518 5.347396 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175739 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739525 29 C 6.573671 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479986 7.760442 32 H 6.768054 7.946498 7.060648 8.903935 7.156886 33 H 5.721278 7.616423 7.214049 11.287629 8.079031 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825942 2.737567 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673955 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376799 5.133235 5.001458 9.872545 6.121827 45 H 2.554159 3.920932 3.532027 8.118903 4.475617 46 H 2.763857 4.791735 4.182527 8.565544 5.078166 47 H 2.689343 4.480396 4.393032 9.430204 5.579033 48 H 3.434341 5.703698 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029996 9.070186 9.021976 7.912635 6.702629 27 C 8.693316 9.599911 9.351896 8.128946 7.045049 28 C 10.076076 10.982817 10.710404 9.465628 8.406326 29 C 10.839065 11.845455 11.699283 10.509161 9.368510 30 C 10.323061 11.429473 11.446216 10.350765 9.121001 31 C 8.969708 10.100028 10.178273 9.135243 7.873610 32 H 7.940014 8.388795 8.111158 7.339541 6.831187 33 H 9.098690 10.063250 10.119446 9.214424 8.156624 34 H 5.101078 5.995405 5.840149 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928289 4.248913 5.272149 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244156 9.036097 8.656834 7.381816 6.399244 42 H 11.916355 12.911695 12.736606 11.525907 10.407254 43 H 11.054642 12.213256 12.312956 11.263355 10.000953 44 H 7.088655 8.245742 8.555102 7.776968 6.541120 45 H 5.419268 6.517955 6.812285 6.091293 4.901658 46 H 6.433250 7.420245 7.299558 6.144503 4.914659 47 H 6.774063 7.930412 8.086454 7.124105 5.812657 48 H 7.825997 8.928267 8.927696 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617066 5.600429 6.418153 7.181289 7.195013 33 H 3.148033 3.671381 4.079981 4.070430 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335460 9.140018 10.509812 11.159185 10.518726 38 H 10.049605 10.624900 12.010018 12.843279 12.381189 39 H 8.134115 8.165319 9.447603 10.583601 10.567268 40 H 5.881379 6.107185 7.445999 8.457248 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004028 4.723067 5.635207 5.956306 5.402181 48 H 2.662844 3.187458 3.923790 4.232181 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025811 4.972416 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850860 8.751704 8.539450 5.213480 5.205135 37 H 9.141949 8.403212 9.278395 5.631137 6.814882 38 H 11.035679 9.149051 10.906064 7.020044 8.938925 39 H 9.429252 7.385719 9.487488 5.010192 8.078586 40 H 7.113786 6.459188 7.565730 2.740087 5.624277 41 H 3.368893 5.262543 4.235261 3.170663 4.520359 42 H 3.389605 7.961226 4.837405 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786429 2.555021 3.024793 46 H 4.246084 7.405779 6.245001 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871033 2.512282 48 H 3.062545 7.870449 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763454 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801717 10.082854 7.316253 5.416240 42 H 11.087530 12.242314 13.914823 11.558826 9.475834 43 H 9.723425 11.167117 13.133745 11.532074 9.223443 44 H 6.023902 7.103704 9.055091 8.290342 6.096543 45 H 4.826078 5.525888 7.338655 6.660640 4.587112 46 H 5.803141 6.868298 8.444932 6.372323 4.036983 47 H 5.371100 6.958226 8.858585 7.544088 5.157612 48 H 6.700430 8.105742 9.917378 8.081595 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490521 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602368267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000010 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3140 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000078 0.000000627 0.000000169 2 9 0.000000298 0.000001062 0.000000645 3 9 -0.000000332 0.000000497 -0.000000045 4 8 -0.000000172 0.000000021 -0.000000098 5 7 0.000000753 0.000000112 0.000000322 6 7 0.000000753 -0.000000698 0.000000341 7 7 0.000000658 -0.000000397 0.000000413 8 7 -0.000000252 0.000000075 -0.000000060 9 7 -0.000000437 -0.000002047 -0.000001105 10 6 0.000000790 -0.000000788 0.000000443 11 6 0.000000838 -0.000000010 0.000000460 12 6 0.000000397 0.000000102 0.000000424 13 6 0.000000123 0.000000298 0.000000167 14 6 -0.000000141 0.000000607 0.000000142 15 6 -0.000000525 0.000000747 -0.000000121 16 6 -0.000000032 0.000000410 0.000000030 17 6 0.000000005 0.000000181 0.000000023 18 6 -0.000000146 -0.000000218 -0.000000157 19 6 -0.000000416 -0.000001714 -0.000000966 20 6 -0.000000227 -0.000000523 -0.000000324 21 6 -0.000000068 -0.000000723 -0.000000372 22 6 -0.000000111 -0.000001107 -0.000000565 23 6 -0.000000380 -0.000001285 -0.000000759 24 6 -0.000000470 -0.000001131 -0.000000765 25 6 -0.000000346 -0.000000778 -0.000000536 26 6 0.000000030 0.000000571 0.000000222 27 6 -0.000000154 0.000000440 0.000000049 28 6 -0.000000137 0.000000605 0.000000165 29 6 -0.000000047 0.000000994 0.000000347 30 6 0.000000134 0.000001135 0.000000505 31 6 0.000000198 0.000000904 0.000000493 32 1 0.000000925 -0.000001020 0.000000278 33 1 0.000000876 0.000000195 0.000000765 34 1 -0.000000195 -0.000000073 -0.000000171 35 1 -0.000000022 0.000000870 0.000000330 36 1 -0.000000015 0.000000117 0.000000054 37 1 0.000000038 -0.000000553 -0.000000190 38 1 -0.000000060 -0.000001251 -0.000000543 39 1 -0.000000593 -0.000001298 -0.000000916 40 1 -0.000000489 -0.000000607 -0.000000577 41 1 -0.000000262 0.000000162 -0.000000141 42 1 -0.000000045 0.000001140 0.000000402 43 1 0.000000241 0.000001401 0.000000721 44 1 0.000000584 0.000000423 0.000000565 45 1 0.000000456 0.000000030 0.000000371 46 1 -0.000000697 0.000000541 -0.000000296 47 1 -0.000000682 0.000000975 -0.000000116 48 1 -0.000000568 0.000000974 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 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 0.000000208 RMS 0.000000039 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= -1.96D-11 DEPred=-9.42D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.37395808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 0.00001 0.00001 -1.56081 D15 2.57680 0.00000 0.00000 0.00001 0.00001 2.57681 D16 0.53667 0.00000 0.00000 0.00001 0.00001 0.53668 D17 1.54076 0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60481 0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 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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1.34327 -0.00000 0.00000 -0.00001 -0.00001 1.34326 D67 0.30250 -0.00000 0.00000 -0.00001 -0.00001 0.30249 D68 -2.86644 -0.00000 0.00000 -0.00001 -0.00001 -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 -3.13949 D71 3.10469 0.00000 0.00000 -0.00000 -0.00000 3.10469 D72 -0.02205 -0.00000 0.00000 -0.00000 -0.00000 -0.02206 D73 2.87562 -0.00000 0.00000 -0.00002 -0.00002 2.87559 D74 -0.26705 -0.00000 0.00000 -0.00002 -0.00002 -0.26707 D75 -0.28158 -0.00000 0.00000 -0.00002 -0.00002 -0.28160 D76 2.85894 -0.00000 0.00000 -0.00002 -0.00002 2.85891 D77 3.13077 -0.00000 0.00000 -0.00000 -0.00000 3.13077 D78 -0.02906 -0.00000 0.00000 -0.00000 -0.00000 -0.02906 D79 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D80 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11360 D81 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D82 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00088 D83 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D84 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 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 -3.11740 -0.00000 0.00000 0.00000 0.00000 -3.11740 D88 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D91 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D92 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D93 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D94 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D95 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13302 0.00000 0.00000 -0.00000 -0.00000 -3.13302 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 -3.12675 0.00000 0.00000 -0.00000 -0.00000 -3.12675 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.385302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976609 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111818 11.204081 5.090518 6 7 0 2.122456 10.931599 5.940770 7 7 0 2.691237 12.623093 4.552817 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765515 4.212379 11.970406 10 6 0 3.042670 11.807312 5.578961 11 6 0 1.467943 12.209530 4.271983 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342838 4.379035 15 6 0 -1.366119 7.118931 3.456152 16 6 0 -1.476019 7.894193 5.808474 17 6 0 -2.183961 7.277356 8.050515 18 6 0 -0.864688 7.031798 7.769187 19 6 0 2.980419 4.692449 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115378 6.360316 10.059258 22 6 0 0.815469 5.786673 10.908697 23 6 0 2.015176 5.282150 10.387290 24 6 0 2.268691 5.360172 9.011600 25 6 0 1.328060 5.933178 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665795 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796878 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000055 11.862266 6.079862 33 1 0 0.813304 12.606025 3.508340 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733957 7.070001 8.957308 37 1 0 -1.029263 6.767004 10.479612 38 1 0 0.623751 5.734165 11.974944 39 1 0 3.197077 4.969534 8.608859 40 1 0 1.518914 5.987284 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941534 11.084417 4.839193 45 1 0 -0.251350 10.109627 6.148703 46 1 0 -0.485223 6.498881 3.638143 47 1 0 -2.260573 6.517134 3.635743 48 1 0 -1.365650 7.427273 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879130 5.595346 2.844238 0.000000 6 N 5.931136 5.179593 6.185616 3.081489 1.348542 7 N 7.626769 5.319678 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683438 13.136019 9.004241 10.161637 10 C 7.211560 5.837948 6.160104 4.060438 2.081023 11 C 6.590669 4.012582 5.246216 3.808531 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337583 19 C 8.183174 11.567614 12.236958 7.970274 9.162804 20 C 3.979680 7.629903 9.467250 4.744796 6.048236 21 C 4.695256 8.721883 10.824799 6.068984 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955334 23 C 6.759236 10.210644 11.198861 6.757186 7.996319 24 C 6.292591 9.301342 9.893124 5.599212 7.131936 25 C 4.977814 7.982401 8.956525 4.461237 6.108832 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801980 4.784000 3.123128 33 H 6.772034 3.404997 5.057166 4.299343 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734571 11.356696 6.573201 7.301659 38 H 6.765922 10.809652 12.669686 7.977296 8.806447 39 H 7.118195 9.739948 9.729764 5.786035 7.456313 40 H 4.921994 7.361033 7.945048 3.610182 5.607017 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765398 5.434862 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765636 2.719264 2.043480 46 H 4.204422 4.648745 5.471406 2.622319 5.176759 47 H 3.462222 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442214 6.430692 0.000000 9 N 9.176277 11.265647 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952692 0.000000 11 C 2.201442 1.321495 5.663039 11.335738 2.085602 12 C 2.431677 3.599826 3.369524 10.035453 3.470145 13 C 3.293654 4.409072 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723930 15 C 5.734101 6.925360 3.169178 10.357327 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981950 17 C 6.029074 8.036066 2.305424 7.756023 7.344845 18 C 5.241620 7.365611 1.377539 6.858436 6.547524 19 C 8.243697 10.390699 6.482214 1.162477 9.104981 20 C 5.630095 7.867042 2.461139 5.389751 6.853900 21 C 6.547249 8.798884 3.730686 4.829850 7.727619 22 C 7.270404 9.521153 4.875021 3.508333 8.343536 23 C 7.190224 9.401467 5.085707 2.591207 8.170282 24 C 6.363346 8.532837 4.248315 3.508909 7.344908 25 C 5.530703 7.726811 2.867742 4.831016 6.645554 26 C 4.018170 4.363532 4.421578 11.335381 4.647601 27 C 4.390441 4.473141 5.177656 11.501123 4.770113 28 C 5.474493 5.047086 6.526916 12.814305 5.615475 29 C 6.166161 5.501401 7.202038 13.905318 6.288096 30 C 5.907755 5.408293 6.683563 13.778336 6.195125 31 C 4.902532 4.858819 5.358723 12.559636 5.424312 32 H 2.100207 2.150286 6.356849 9.657861 1.081900 33 H 3.230217 2.148920 6.155739 12.279064 3.145710 34 H 3.253575 5.037704 1.905909 8.155900 4.394454 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898998 8.925755 3.349423 7.712840 8.199070 37 H 6.919412 9.124846 4.072017 5.633691 8.124144 38 H 8.103745 10.335366 5.833615 3.490922 9.145648 39 H 6.619647 8.676653 4.888209 3.492334 7.480597 40 H 5.115254 7.205671 2.520767 5.645366 6.206706 41 H 4.181988 4.544840 4.920315 10.692514 4.576242 42 H 7.113423 6.226751 8.275375 14.906761 7.112721 43 H 6.704634 6.077824 7.445167 14.691808 6.963953 44 H 3.259580 3.955574 4.080084 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208960 3.749307 46 H 5.634808 6.959346 2.985565 9.629302 6.662750 47 H 6.634123 7.914808 3.468624 10.540030 7.738635 48 H 6.076922 6.932238 4.175810 11.318463 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669275 18 C 6.669371 4.379715 4.263888 3.667465 4.342959 19 C 10.374396 8.959091 8.918766 8.913598 9.256462 20 C 7.386083 5.359536 5.276006 4.929745 5.473943 21 C 8.379306 6.405331 6.522834 6.142212 6.763199 22 C 9.258768 7.483800 7.588421 7.339772 7.878748 23 C 9.256621 7.670932 7.620009 7.537296 7.927648 24 C 8.367728 6.824740 6.587859 6.593392 6.867902 25 C 7.390100 5.626449 5.332703 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125453 5.740512 5.870911 4.948538 5.668870 37 H 8.625067 6.561785 6.816826 6.309123 7.040335 38 H 10.098446 8.346807 8.551275 8.271042 8.857030 39 H 8.614867 7.279934 6.928081 7.069145 7.210621 40 H 6.837006 5.136373 4.614057 4.607225 4.787251 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755798 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768061 7.946504 7.060664 8.903986 7.156912 33 H 5.721274 7.616407 7.214048 11.287654 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376791 5.133218 5.001450 9.872550 6.121823 45 H 2.554157 3.920922 3.532023 8.118910 4.475617 46 H 2.763857 4.791738 4.182525 8.565533 5.078161 47 H 2.689344 4.480403 4.393032 9.430194 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021981 7.912648 6.702643 27 C 8.693310 9.599907 9.351901 8.128962 7.045064 28 C 10.076070 10.982813 10.710410 9.465643 8.406340 29 C 10.839058 11.845451 11.699288 10.509175 9.368523 30 C 10.323053 11.429468 11.446220 10.350778 9.121014 31 C 8.969700 10.100022 10.178276 9.135255 7.873622 32 H 7.940015 8.388806 8.111203 7.339614 6.831252 33 H 9.098674 10.063242 10.119466 9.214467 8.156664 34 H 5.101071 5.995400 5.840153 4.722257 3.528109 35 H 6.800793 8.069979 8.397429 7.540839 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381832 6.399260 42 H 11.916348 12.911690 12.736611 11.525921 10.407267 43 H 11.054634 12.213250 12.312959 11.263367 10.000965 44 H 7.088635 8.245728 8.555105 7.776986 6.541138 45 H 5.419249 6.517942 6.812289 6.091314 4.901680 46 H 6.433250 7.420242 7.299549 6.144488 4.914645 47 H 6.774068 7.930414 8.086446 7.124088 5.812639 48 H 7.825997 8.928265 8.927689 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600415 6.418135 7.181269 7.194996 33 H 3.148047 3.671405 4.080005 4.070446 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335443 9.140003 10.509797 11.159169 10.518709 38 H 10.049595 10.624891 12.010009 12.843270 12.381179 39 H 8.134137 8.165343 9.447627 10.583623 10.567289 40 H 5.881403 6.107211 7.446024 8.457270 8.301779 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025822 4.972431 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751709 8.539430 5.213479 5.205135 37 H 9.141931 8.403186 9.278354 5.631122 6.814875 38 H 11.035668 9.149046 10.906043 7.020035 8.938922 39 H 9.429272 7.385821 9.487553 5.010214 8.078591 40 H 7.113807 6.459279 7.565793 2.740119 5.624282 41 H 3.368892 5.262532 4.235289 3.170664 4.520359 42 H 3.389605 7.961204 4.837421 6.929718 6.060475 43 H 2.135752 7.984407 4.096577 6.552620 4.572642 44 H 2.806451 5.153990 2.676923 3.641784 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405782 6.245017 2.639537 3.062179 47 H 4.424393 8.587177 6.821990 3.871030 2.512281 48 H 3.062549 7.870446 5.725250 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316278 5.416269 42 H 11.087528 12.242299 13.914813 11.558849 9.475856 43 H 9.723420 11.167099 13.133734 11.532094 9.223462 44 H 6.023884 7.103667 9.055068 8.290373 6.096576 45 H 4.826067 5.525853 7.338634 6.660673 4.587151 46 H 5.803145 6.868301 8.444931 6.372303 4.036960 47 H 5.371108 6.958239 8.858591 7.544063 5.157583 48 H 6.700434 8.105744 9.917377 8.081581 5.697140 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056355 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598330780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2605 2513. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000033 0.000000567 0.000000256 2 9 0.000000335 0.000001065 0.000000635 3 9 -0.000000310 0.000000479 -0.000000047 4 8 -0.000000087 -0.000000030 -0.000000078 5 7 0.000000574 -0.000000303 0.000000490 6 7 0.000000518 -0.000000359 0.000000185 7 7 0.000001154 -0.000000391 0.000000523 8 7 -0.000000121 -0.000000033 -0.000000178 9 7 -0.000000401 -0.000002065 -0.000001072 10 6 0.000000849 -0.000000699 0.000000318 11 6 0.000000744 -0.000000157 0.000000668 12 6 0.000000496 0.000000240 0.000000362 13 6 -0.000000010 0.000000372 0.000000162 14 6 -0.000000151 0.000000618 0.000000110 15 6 -0.000000554 0.000000820 -0.000000066 16 6 -0.000000221 0.000000369 0.000000097 17 6 -0.000000116 0.000000130 0.000000009 18 6 -0.000000153 -0.000000025 -0.000000186 19 6 -0.000000635 -0.000001555 -0.000001171 20 6 -0.000000203 -0.000000534 -0.000000411 21 6 -0.000000100 -0.000000752 -0.000000259 22 6 -0.000000046 -0.000001186 -0.000000579 23 6 -0.000000210 -0.000001385 -0.000000676 24 6 -0.000000445 -0.000001132 -0.000000581 25 6 -0.000000353 -0.000000736 -0.000000584 26 6 0.000000009 0.000000546 0.000000240 27 6 -0.000000140 0.000000403 0.000000071 28 6 -0.000000186 0.000000655 0.000000085 29 6 -0.000000010 0.000000973 0.000000371 30 6 0.000000133 0.000001119 0.000000566 31 6 0.000000112 0.000000928 0.000000439 32 1 0.000000884 -0.000001019 0.000000240 33 1 0.000000806 0.000000268 0.000000645 34 1 -0.000000099 -0.000000156 -0.000000142 35 1 -0.000000010 0.000000878 0.000000325 36 1 -0.000000044 0.000000132 0.000000017 37 1 0.000000027 -0.000000597 -0.000000192 38 1 -0.000000098 -0.000001263 -0.000000565 39 1 -0.000000598 -0.000001242 -0.000000936 40 1 -0.000000460 -0.000000566 -0.000000586 41 1 -0.000000250 0.000000136 -0.000000118 42 1 -0.000000048 0.000001139 0.000000409 43 1 0.000000254 0.000001399 0.000000721 44 1 0.000000572 0.000000438 0.000000616 45 1 0.000000464 0.000000014 0.000000310 46 1 -0.000000667 0.000000534 -0.000000284 47 1 -0.000000670 0.000000979 -0.000000115 48 1 -0.000000566 0.000000984 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000293 RMS 0.000000052 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= -5.46D-12 DEPred=-8.39D-12 R= 6.51D-01 Trust test= 6.51D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.31294918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.157891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976597 6.695387 2 9 0 -1.994763 10.815140 2.800212 3 9 0 2.386984 9.360137 -0.036062 4 8 0 1.081033 8.426394 4.479609 5 7 0 1.111830 11.204072 5.090520 6 7 0 2.122454 10.931589 5.940790 7 7 0 2.691278 12.623050 4.552814 8 7 0 -0.489717 7.380877 6.490456 9 7 0 3.765531 4.212413 11.970407 10 6 0 3.042686 11.807282 5.578977 11 6 0 1.467981 12.209501 4.271973 12 6 0 -0.110350 10.433932 5.116188 13 6 0 -0.055259 9.193685 4.184244 14 6 0 -1.352901 8.342847 4.379038 15 6 0 -1.366137 7.118942 3.456152 16 6 0 -1.476025 7.894197 5.808476 17 6 0 -2.183969 7.277342 8.050511 18 6 0 -0.864693 7.031796 7.769186 19 6 0 2.980431 4.692477 11.260118 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115404 6.360266 10.059251 22 6 0 0.815448 5.786630 10.908689 23 6 0 2.015184 5.282169 10.387291 24 6 0 2.268722 5.360242 9.011608 25 6 0 1.328086 5.933240 8.170889 26 6 0 0.068974 9.646647 2.734863 27 6 0 1.185370 9.289431 1.978295 28 6 0 1.299912 9.719913 0.665791 29 6 0 0.336108 10.505727 0.054413 30 6 0 -0.782377 10.869073 0.796878 31 6 0 -0.895020 10.438606 2.108456 32 1 0 4.000066 11.862230 6.079888 33 1 0 0.813357 12.605993 3.508315 34 1 0 0.898006 7.979858 5.329453 35 1 0 -2.211516 8.977308 4.142472 36 1 0 -2.733967 7.069981 8.957302 37 1 0 -1.029313 6.766904 10.479600 38 1 0 0.623710 5.734081 11.974931 39 1 0 3.197130 4.969653 8.608873 40 1 0 1.518960 5.987386 7.104964 41 1 0 1.958295 8.675418 2.423410 42 1 0 0.459676 10.823440 -0.974744 43 1 0 -1.569166 11.481957 0.371107 44 1 0 -0.941523 11.084430 4.839189 45 1 0 -0.251352 10.109633 6.148701 46 1 0 -0.485241 6.498889 3.638138 47 1 0 -2.260592 6.517148 3.635747 48 1 0 -1.365672 7.427286 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916309 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792563 0.000000 5 N 5.441379 3.879137 5.595352 2.844231 0.000000 6 N 5.931141 5.179601 6.185644 3.081494 1.348542 7 N 7.626788 5.319693 5.638881 4.495572 2.190270 8 N 2.553703 5.260915 7.401913 2.757512 4.375110 9 N 9.342813 12.683433 13.136009 9.004234 10.161607 10 C 7.211569 5.837960 6.160124 4.060431 2.081023 11 C 6.590693 4.012595 5.246199 3.808508 1.344526 12 C 4.083932 3.009996 5.825409 2.419676 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712540 3.806219 5.595036 2.957285 5.049729 16 C 1.734629 4.225003 7.157545 2.930473 4.262361 17 C 1.713050 6.333834 9.519680 4.973118 5.919717 18 C 2.540641 6.346767 8.770204 4.068424 5.337582 19 C 8.183175 11.567609 12.236949 7.970268 9.162776 20 C 3.979681 7.629904 9.467246 4.744795 6.048226 21 C 4.695255 8.721900 10.824810 6.069000 7.046761 22 C 6.069253 9.946386 11.620123 6.954996 7.955350 23 C 6.759237 10.210642 11.198854 6.757181 7.996296 24 C 6.292594 9.301325 9.893102 5.599188 7.131876 25 C 4.977817 7.982384 8.956502 4.461212 6.108773 26 C 5.260869 2.372478 3.623988 2.357417 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143132 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602155 1.352677 4.066154 3.684582 3.675064 32 H 7.998880 6.913078 6.802011 4.783996 3.123128 33 H 6.772067 3.405011 5.057124 4.299315 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240118 35 H 2.843549 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244473 10.599507 6.036871 6.843454 37 H 4.419113 8.734605 11.356720 6.573231 7.301721 38 H 6.765920 10.809673 12.669703 7.977315 8.806484 39 H 7.118198 9.739918 9.729727 5.785996 7.456223 40 H 4.921999 7.361002 7.945009 3.610129 5.606920 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364170 2.554668 4.507664 5.765397 5.434872 44 H 4.146867 2.310684 6.149815 3.359343 2.072135 45 H 3.494259 3.840521 6.765638 2.719267 2.043479 46 H 4.204412 4.648741 5.471395 2.622320 5.176755 47 H 3.462205 4.386515 6.569987 3.940023 5.954565 48 H 4.608825 3.468037 4.877587 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430674 0.000000 9 N 9.176236 11.265590 7.627330 0.000000 10 C 1.320823 1.357194 5.736003 9.952633 0.000000 11 C 2.201441 1.321496 5.663026 11.335697 2.085602 12 C 2.431676 3.599827 3.369522 10.035441 3.470145 13 C 3.293660 4.409065 2.965407 10.001792 4.286424 14 C 4.606381 5.891156 2.475592 10.044287 5.723928 15 C 5.734106 6.925351 3.169183 10.357338 6.776772 16 C 4.710872 6.426909 1.304377 8.888129 5.981944 17 C 6.029074 8.036076 2.305424 7.756025 7.344846 18 C 5.241609 7.365603 1.377539 6.858436 6.547511 19 C 8.243658 10.390647 6.482214 1.162477 9.104927 20 C 5.630075 7.867021 2.461139 5.389752 6.853874 21 C 6.547269 8.798908 3.730690 4.829849 7.727637 22 C 7.270412 9.521162 4.875024 3.508333 8.343541 23 C 7.190190 9.401424 5.085708 2.591206 8.170235 24 C 6.363271 8.532747 4.248312 3.508909 7.344814 25 C 5.530629 7.726728 2.867737 4.831016 6.645467 26 C 4.018186 4.363530 4.421576 11.335374 4.647611 27 C 4.390464 4.473134 5.177653 11.501114 4.770127 28 C 5.474518 5.047084 6.526913 12.814296 5.615494 29 C 6.166184 5.501408 7.202036 13.905310 6.288117 30 C 5.907773 5.408306 6.683562 13.778329 6.195144 31 C 4.902547 4.858829 5.358722 12.559629 5.424327 32 H 2.100207 2.150286 6.356827 9.657790 1.081900 33 H 3.230216 2.148920 6.155730 12.279027 3.145710 34 H 3.253571 5.037681 1.905907 8.155894 4.394439 35 H 5.082958 6.123497 3.320574 10.941018 6.138318 36 H 6.898999 8.925770 3.349424 7.712844 8.199074 37 H 6.919468 9.124914 4.072026 5.633689 8.124204 38 H 8.103776 10.335403 5.833620 3.490921 9.145679 39 H 6.619538 8.676520 4.888203 3.492335 7.480461 40 H 5.115139 7.205542 2.520758 5.645365 6.206575 41 H 4.182011 4.544824 4.920311 10.692505 4.576251 42 H 7.113447 6.226760 8.275373 14.906753 7.112745 43 H 6.704650 6.077841 7.445167 14.691801 6.963974 44 H 3.259577 3.955579 4.080088 10.965183 4.116276 45 H 2.520673 4.186071 2.760385 9.208953 3.749304 46 H 5.634812 6.959329 2.985572 9.629317 6.662745 47 H 6.634124 7.914801 3.468629 10.540044 7.738631 48 H 6.076931 6.932232 4.175815 11.318475 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519003 1.503243 2.479218 17 C 7.206961 4.782699 4.811631 3.912248 4.669269 18 C 6.669370 4.379722 4.263890 3.667466 4.342960 19 C 10.374359 8.959081 8.918760 8.913598 9.256472 20 C 7.386071 5.359537 5.276005 4.929746 5.473947 21 C 8.379334 6.405362 6.522851 6.142218 6.763197 22 C 9.258783 7.483822 7.588433 7.339777 7.878748 23 C 9.256591 7.670925 7.620005 7.537296 7.927657 24 C 8.367656 6.824706 6.587838 6.593389 6.867919 25 C 7.390032 5.626414 5.332681 5.231829 5.558190 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582617 2.532694 3.619725 3.661321 28 C 4.385299 4.722785 3.806957 4.766753 4.653921 29 C 4.687408 5.081933 4.350877 5.121834 5.093111 30 C 4.351683 4.392881 3.848360 4.420316 4.634220 31 C 3.660689 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081162 2.855930 3.585418 4.860581 5.904290 34 H 4.396932 2.661718 1.921873 2.470148 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125474 5.740530 5.870917 4.948538 5.668862 37 H 8.625136 6.561843 6.816858 6.309133 7.040327 38 H 10.098486 8.346844 8.551296 8.271048 8.857027 39 H 8.614758 7.279878 6.928046 7.069139 7.210643 40 H 6.836896 5.136308 4.614014 4.607217 4.787278 41 H 4.018374 3.823966 2.724617 3.859936 3.813269 42 H 5.519591 6.129934 5.434742 6.172662 6.057205 43 H 4.997033 5.073686 4.697672 5.095518 5.347394 44 H 2.719049 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175739 46 H 6.068600 4.220158 2.782992 2.168397 1.092503 47 H 6.834465 4.707062 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716594 1.401809 26 C 3.860725 6.240631 5.749225 10.281068 6.755797 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846478 8.739526 29 C 6.573671 8.983921 8.545633 12.897835 9.538790 30 C 5.869169 8.214632 7.958929 12.719610 9.088174 31 C 4.527884 6.852956 6.606901 11.479985 7.760443 32 H 6.768052 7.946499 7.060645 8.903921 7.156879 33 H 5.721279 7.616432 7.214052 11.287622 8.079031 34 H 2.423392 4.170882 3.155666 7.093388 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939254 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779782 4.033576 2.685849 4.591078 2.151785 41 H 4.885031 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050815 9.622205 13.915271 10.609181 43 H 6.515035 8.776675 8.662090 13.614935 9.866107 44 H 3.376803 5.133243 5.001463 9.872544 6.121830 45 H 2.554160 3.920939 3.532031 8.118903 4.475620 46 H 2.763857 4.791732 4.182527 8.565547 5.078167 47 H 2.689342 4.480391 4.393031 9.430206 5.579032 48 H 3.434341 5.703696 5.399234 10.233823 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030003 9.070192 9.021976 7.912628 6.702622 27 C 8.693323 9.599916 9.351895 8.128939 7.045041 28 C 10.076083 10.982823 10.710404 9.465621 8.406319 29 C 10.839072 11.845461 11.699282 10.509155 9.368503 30 C 10.323069 11.429479 11.446216 10.350759 9.120995 31 C 8.969716 10.100034 10.178273 9.135236 7.873603 32 H 7.940027 8.388804 8.111146 7.339508 6.831156 33 H 9.098707 10.063263 10.119442 9.214403 8.156604 34 H 5.101085 5.995410 5.840148 4.722235 3.528084 35 H 6.800799 8.069983 8.397428 7.540834 6.166302 36 H 2.928286 4.248911 5.272150 5.287064 4.290792 37 H 1.085025 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244162 9.036103 8.656833 7.381808 6.399236 42 H 11.916362 12.911700 12.736605 11.525901 10.407247 43 H 11.054650 12.213262 12.312956 11.263349 10.000947 44 H 7.088670 8.245754 8.555103 7.776958 6.541110 45 H 5.419284 6.517968 6.812286 6.091282 4.901646 46 H 6.433248 7.420244 7.299561 6.144510 4.914667 47 H 6.774056 7.930408 8.086456 7.124113 5.812665 48 H 7.825996 8.928267 8.927698 7.816112 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617071 5.600435 6.418162 7.181298 7.195020 33 H 3.148025 3.671368 4.079968 4.070421 3.593765 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210555 37 H 8.335473 9.140030 10.509825 11.159198 10.518739 38 H 10.049615 10.624909 12.010028 12.843289 12.381199 39 H 8.134103 8.165306 9.447590 10.583588 10.567256 40 H 5.881363 6.107169 7.445985 8.457234 8.301745 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651458 4.732506 5.438056 5.221069 47 H 4.004027 4.723066 5.635205 5.956304 5.402180 48 H 2.662843 3.187456 3.923788 4.232179 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462263 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025808 4.972408 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850863 8.751706 8.539461 5.213481 5.205135 37 H 9.141963 8.403242 9.278427 5.631148 6.814887 38 H 11.035689 9.149072 10.906087 7.020052 8.938928 39 H 9.429240 7.385668 9.487453 5.010180 8.078582 40 H 7.113772 6.459138 7.565694 2.740067 5.624273 41 H 3.368893 5.262550 4.235248 3.170662 4.520358 42 H 3.389605 7.961236 4.837396 6.929718 6.060476 43 H 2.135752 7.984431 4.096578 6.552621 4.572645 44 H 2.806449 5.153990 2.676935 3.641785 2.557003 45 H 4.104402 4.599009 3.786431 2.555021 3.024791 46 H 4.246083 7.405778 6.244993 2.639543 3.062179 47 H 4.424391 8.587174 6.821982 3.871034 2.512283 48 H 3.062544 7.870452 5.725232 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301642 4.959088 4.305483 0.000000 40 H 4.763461 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801728 10.082863 7.316239 5.416223 42 H 11.087530 12.242327 13.914832 11.558814 9.475820 43 H 9.723427 11.167131 13.133755 11.532063 9.223430 44 H 6.023911 7.103730 9.055109 8.290324 6.096522 45 H 4.826085 5.525916 7.338674 6.660621 4.587087 46 H 5.803138 6.868293 8.444929 6.372333 4.036996 47 H 5.371094 6.958215 8.858577 7.544100 5.157628 48 H 6.700426 8.105739 9.917376 8.081601 5.697162 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529429 0.000000 45 H 4.562598 7.194342 6.082804 1.772396 0.000000 46 H 3.490517 6.393222 6.056348 4.762133 4.403988 47 H 4.891513 6.870271 5.982079 4.903905 4.822648 48 H 3.550610 5.129077 4.542019 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9603102493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000022 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2449 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000094 0.000000628 0.000000157 2 9 0.000000276 0.000001072 0.000000649 3 9 -0.000000339 0.000000505 -0.000000043 4 8 -0.000000164 0.000000022 -0.000000118 5 7 0.000000632 0.000000084 0.000000303 6 7 0.000000852 -0.000000734 0.000000352 7 7 0.000000654 -0.000000454 0.000000516 8 7 -0.000000318 0.000000107 -0.000000133 9 7 -0.000000479 -0.000002016 -0.000001144 10 6 0.000000803 -0.000000695 0.000000376 11 6 0.000000949 0.000000046 0.000000456 12 6 0.000000353 0.000000063 0.000000440 13 6 0.000000109 0.000000290 0.000000149 14 6 -0.000000152 0.000000650 0.000000174 15 6 -0.000000514 0.000000732 -0.000000120 16 6 0.000000077 0.000000380 0.000000009 17 6 -0.000000022 0.000000184 0.000000032 18 6 -0.000000155 -0.000000233 -0.000000100 19 6 -0.000000247 -0.000001830 -0.000000812 20 6 -0.000000220 -0.000000532 -0.000000275 21 6 -0.000000103 -0.000000700 -0.000000419 22 6 -0.000000187 -0.000001066 -0.000000545 23 6 -0.000000420 -0.000001264 -0.000000765 24 6 -0.000000468 -0.000001126 -0.000000888 25 6 -0.000000361 -0.000000772 -0.000000559 26 6 0.000000026 0.000000583 0.000000226 27 6 -0.000000155 0.000000449 0.000000039 28 6 -0.000000126 0.000000589 0.000000190 29 6 -0.000000054 0.000001003 0.000000343 30 6 0.000000141 0.000001137 0.000000477 31 6 0.000000227 0.000000889 0.000000510 32 1 0.000000883 -0.000001026 0.000000260 33 1 0.000000845 0.000000191 0.000000749 34 1 -0.000000197 -0.000000075 -0.000000156 35 1 -0.000000021 0.000000861 0.000000330 36 1 0.000000012 0.000000118 0.000000056 37 1 0.000000056 -0.000000541 -0.000000195 38 1 -0.000000049 -0.000001246 -0.000000516 39 1 -0.000000575 -0.000001319 -0.000000915 40 1 -0.000000503 -0.000000612 -0.000000576 41 1 -0.000000253 0.000000164 -0.000000146 42 1 -0.000000043 0.000001139 0.000000404 43 1 0.000000237 0.000001401 0.000000725 44 1 0.000000586 0.000000429 0.000000540 45 1 0.000000457 0.000000033 0.000000394 46 1 -0.000000702 0.000000539 -0.000000300 47 1 -0.000000686 0.000000977 -0.000000114 48 1 -0.000000568 0.000000977 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 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 0.000000230 RMS 0.000000054 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.14D-11 DEPred=-2.16D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.83166490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.381567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976610 6.695388 2 9 0 -1.994763 10.815127 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426395 4.479611 5 7 0 1.111817 11.204082 5.090517 6 7 0 2.122457 10.931599 5.940768 7 7 0 2.691234 12.623096 4.552816 8 7 0 -0.489713 7.380867 6.490454 9 7 0 3.765514 4.212377 11.970406 10 6 0 3.042670 11.807314 5.578959 11 6 0 1.467941 12.209532 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352892 8.342837 4.379035 15 6 0 -1.366119 7.118930 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277356 8.050515 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980418 4.692448 11.260118 20 6 0 0.122880 6.437196 8.679386 21 6 0 -0.115377 6.360318 10.059259 22 6 0 0.815470 5.786675 10.908697 23 6 0 2.015175 5.282149 10.387290 24 6 0 2.268689 5.360168 9.011600 25 6 0 1.328059 5.933175 8.170882 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000056 11.862268 6.079858 33 1 0 0.813300 12.606028 3.508342 34 1 0 0.898013 7.979856 5.329453 35 1 0 -2.211510 8.977293 4.142464 36 1 0 -2.733956 7.070002 8.957308 37 1 0 -1.029261 6.767008 10.479613 38 1 0 0.623753 5.734169 11.974945 39 1 0 3.197074 4.969529 8.608859 40 1 0 1.518912 5.987280 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459686 10.823447 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941535 11.084416 4.839194 45 1 0 -0.251349 10.109626 6.148704 46 1 0 -0.485222 6.498880 3.638144 47 1 0 -2.260573 6.517134 3.635743 48 1 0 -1.365649 7.427272 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879129 5.595345 2.844239 0.000000 6 N 5.931137 5.179592 6.185613 3.081489 1.348542 7 N 7.626769 5.319676 5.638888 4.495596 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375122 9 N 9.342812 12.683439 13.136019 9.004241 10.161639 10 C 7.211560 5.837946 6.160102 4.060439 2.081023 11 C 6.590668 4.012580 5.246218 3.808533 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402545 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957282 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337584 19 C 8.183174 11.567614 12.236958 7.970275 9.162806 20 C 3.979680 7.629903 9.467250 4.744797 6.048237 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069254 9.946373 11.620115 6.954985 7.955334 23 C 6.759236 10.210645 11.198862 6.757187 7.996321 24 C 6.292591 9.301343 9.893126 5.599213 7.131939 25 C 4.977814 7.982402 8.956526 4.461239 6.108835 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143123 30 C 6.922453 2.342249 3.607704 4.795986 4.704840 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998877 6.913064 6.801977 4.784001 3.123128 33 H 6.772032 3.404995 5.057170 4.299346 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240129 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734570 11.356695 6.573200 7.301656 38 H 6.765922 10.809651 12.669685 7.977295 8.806446 39 H 7.118195 9.739949 9.729766 5.786037 7.456318 40 H 4.921993 7.361034 7.945050 3.610184 5.607022 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112078 43 H 7.364161 2.554668 4.507664 5.765398 5.434861 44 H 4.146836 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648746 5.471407 2.622319 5.176760 47 H 3.462223 4.386516 6.569994 3.940022 5.954567 48 H 4.608835 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442216 6.430694 0.000000 9 N 9.176280 11.265652 7.627330 0.000000 10 C 1.320823 1.357194 5.736025 9.952696 0.000000 11 C 2.201442 1.321495 5.663040 11.335741 2.085602 12 C 2.431677 3.599826 3.369524 10.035453 3.470145 13 C 3.293654 4.409073 2.965409 10.001799 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925361 3.169178 10.357327 6.776774 16 C 4.710878 6.426913 1.304377 8.888129 5.981952 17 C 6.029076 8.036066 2.305424 7.756023 7.344846 18 C 5.241622 7.365612 1.377539 6.858436 6.547526 19 C 8.243700 10.390703 6.482214 1.162477 9.104985 20 C 5.630097 7.867044 2.461140 5.389751 6.853903 21 C 6.547250 8.798885 3.730686 4.829850 7.727620 22 C 7.270405 9.521154 4.875021 3.508333 8.343538 23 C 7.190226 9.401471 5.085707 2.591207 8.170286 24 C 6.363350 8.532843 4.248315 3.508909 7.344913 25 C 5.530707 7.726816 2.867742 4.831016 6.645560 26 C 4.018169 4.363532 4.421578 11.335382 4.647599 27 C 4.390439 4.473142 5.177656 11.501123 4.770112 28 C 5.474490 5.047086 6.526916 12.814305 5.615472 29 C 6.166158 5.501400 7.202038 13.905319 6.288093 30 C 5.907753 5.408291 6.683563 13.778336 6.195123 31 C 4.902531 4.858818 5.358723 12.559637 5.424310 32 H 2.100207 2.150286 6.356852 9.657867 1.081900 33 H 3.230217 2.148920 6.155740 12.279066 3.145710 34 H 3.253576 5.037707 1.905909 8.155900 4.394456 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.899000 8.925755 3.349423 7.712839 8.199071 37 H 6.919412 9.124844 4.072017 5.633691 8.124144 38 H 8.103745 10.335366 5.833615 3.490922 9.145648 39 H 6.619652 8.676661 4.888209 3.492334 7.480604 40 H 5.115259 7.205677 2.520767 5.645366 6.206713 41 H 4.181985 4.544841 4.920316 10.692514 4.576241 42 H 7.113420 6.226750 8.275375 14.906762 7.112719 43 H 6.704632 6.077821 7.445167 14.691809 6.963951 44 H 3.259580 3.955573 4.080083 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208960 3.749308 46 H 5.634808 6.959347 2.985564 9.629301 6.662751 47 H 6.634123 7.914808 3.468624 10.540030 7.738635 48 H 6.076921 6.932239 4.175810 11.318463 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782682 4.811626 3.912249 4.669276 18 C 6.669372 4.379715 4.263888 3.667465 4.342960 19 C 10.374399 8.959091 8.918766 8.913598 9.256462 20 C 7.386084 5.359536 5.276006 4.929745 5.473943 21 C 8.379305 6.405330 6.522834 6.142212 6.763199 22 C 9.258768 7.483799 7.588420 7.339772 7.878748 23 C 9.256623 7.670932 7.620009 7.537296 7.927647 24 C 8.367732 6.824741 6.587860 6.593392 6.867901 25 C 7.390103 5.626451 5.332704 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653928 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351678 4.392881 3.848360 4.420316 4.634226 31 C 3.660685 3.108405 2.562016 3.123685 3.613646 32 H 3.130592 4.456937 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585434 4.860585 5.904306 34 H 4.396956 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668871 37 H 8.625065 6.561783 6.816824 6.309122 7.040335 38 H 10.098445 8.346806 8.551274 8.271041 8.857030 39 H 8.614873 7.279936 6.928082 7.069145 7.210620 40 H 6.837011 5.136375 4.614059 4.607226 4.787250 41 H 4.018399 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997022 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732521 4.175740 46 H 6.068619 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755799 27 C 4.868265 7.229989 6.544777 10.512214 7.359943 28 C 6.122605 8.522774 7.897451 11.846486 8.739529 29 C 6.573671 8.983919 8.545633 12.897843 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768062 7.946506 7.060666 8.903992 7.156915 33 H 5.721274 7.616406 7.214048 11.287656 8.079038 34 H 2.423391 4.170880 3.155666 7.093394 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264832 9.746598 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609184 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133217 5.001449 9.872550 6.121822 45 H 2.554158 3.920922 3.532022 8.118910 4.475616 46 H 2.763857 4.791739 4.182525 8.565533 5.078161 47 H 2.689344 4.480404 4.393032 9.430194 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021981 7.912650 6.702644 27 C 8.693309 9.599906 9.351902 8.128963 7.045065 28 C 10.076070 10.982813 10.710410 9.465644 8.406341 29 C 10.839058 11.845451 11.699288 10.509177 9.368524 30 C 10.323053 11.429468 11.446221 10.350779 9.121015 31 C 8.969699 10.100022 10.178277 9.135256 7.873623 32 H 7.940017 8.388809 8.111208 7.339621 6.831259 33 H 9.098672 10.063242 10.119468 9.214471 8.156667 34 H 5.101070 5.995400 5.840153 4.722258 3.528110 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244151 9.036094 8.656841 7.381834 6.399262 42 H 11.916348 12.911690 12.736611 11.525922 10.407268 43 H 11.054633 12.213250 12.312960 11.263368 10.000965 44 H 7.088633 8.245727 8.555105 7.776987 6.541138 45 H 5.419247 6.517941 6.812289 6.091315 4.901681 46 H 6.433250 7.420242 7.299548 6.144487 4.914644 47 H 6.774069 7.930414 8.086445 7.124087 5.812639 48 H 7.825997 8.928265 8.927688 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617055 5.600413 6.418132 7.181266 7.194994 33 H 3.148049 3.671408 4.080009 4.070448 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335441 9.140002 10.509796 11.159168 10.518708 38 H 10.049594 10.624890 12.010009 12.843269 12.381178 39 H 8.134139 8.165345 9.447629 10.583625 10.567290 40 H 5.881405 6.107213 7.446026 8.457272 8.301781 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321369 3.651468 4.732518 5.438066 5.221077 47 H 4.004030 4.723071 5.635210 5.956309 5.402183 48 H 2.662847 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462244 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025824 4.972433 0.000000 35 H 2.829447 7.117593 4.766477 3.474616 0.000000 36 H 7.850856 8.751711 8.539428 5.213479 5.205135 37 H 9.141930 8.403187 9.278351 5.631121 6.814875 38 H 11.035667 9.149048 10.906041 7.020035 8.938922 39 H 9.429274 7.385829 9.487559 5.010215 8.078591 40 H 7.113809 6.459286 7.565798 2.740121 5.624283 41 H 3.368892 5.262531 4.235293 3.170664 4.520359 42 H 3.389605 7.961201 4.837423 6.929718 6.060475 43 H 2.135752 7.984404 4.096577 6.552621 4.572642 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024799 46 H 4.246089 7.405782 6.245019 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725251 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305472 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801702 10.082846 7.316280 5.416271 42 H 11.087528 12.242298 13.914813 11.558850 9.475857 43 H 9.723420 11.167098 13.133733 11.532096 9.223464 44 H 6.023883 7.103664 9.055066 8.290374 6.096578 45 H 4.826066 5.525850 7.338632 6.660674 4.587153 46 H 5.803146 6.868302 8.444931 6.372302 4.036959 47 H 5.371109 6.958241 8.858592 7.544062 5.157582 48 H 6.700435 8.105744 9.917377 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986096 4.529433 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490527 6.393233 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982082 4.903899 4.822650 48 H 3.550611 5.129084 4.542026 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597854367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000023 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000080 0.000000559 0.000000287 2 9 0.000000345 0.000001056 0.000000637 3 9 -0.000000302 0.000000476 -0.000000046 4 8 -0.000000046 -0.000000047 -0.000000073 5 7 0.000000522 -0.000000393 0.000000500 6 7 0.000000508 -0.000000356 0.000000238 7 7 0.000001232 -0.000000483 0.000000642 8 7 -0.000000039 -0.000000058 -0.000000190 9 7 -0.000000439 -0.000002044 -0.000001106 10 6 0.000000873 -0.000000569 0.000000176 11 6 0.000000746 -0.000000092 0.000000656 12 6 0.000000492 0.000000266 0.000000338 13 6 -0.000000052 0.000000345 0.000000161 14 6 -0.000000147 0.000000603 0.000000105 15 6 -0.000000576 0.000000849 -0.000000062 16 6 -0.000000311 0.000000387 0.000000099 17 6 -0.000000141 0.000000137 -0.000000010 18 6 -0.000000167 -0.000000018 -0.000000149 19 6 -0.000000462 -0.000001650 -0.000001017 20 6 -0.000000188 -0.000000543 -0.000000430 21 6 -0.000000116 -0.000000735 -0.000000290 22 6 -0.000000164 -0.000001138 -0.000000539 23 6 -0.000000255 -0.000001365 -0.000000739 24 6 -0.000000421 -0.000001128 -0.000000678 25 6 -0.000000414 -0.000000700 -0.000000599 26 6 -0.000000001 0.000000552 0.000000236 27 6 -0.000000125 0.000000394 0.000000068 28 6 -0.000000203 0.000000678 0.000000064 29 6 0.000000002 0.000000964 0.000000381 30 6 0.000000139 0.000001113 0.000000579 31 6 0.000000085 0.000000940 0.000000428 32 1 0.000000863 -0.000001040 0.000000243 33 1 0.000000779 0.000000282 0.000000629 34 1 -0.000000103 -0.000000160 -0.000000140 35 1 -0.000000002 0.000000884 0.000000323 36 1 -0.000000049 0.000000140 0.000000000 37 1 0.000000050 -0.000000599 -0.000000184 38 1 -0.000000083 -0.000001259 -0.000000537 39 1 -0.000000580 -0.000001269 -0.000000935 40 1 -0.000000450 -0.000000584 -0.000000576 41 1 -0.000000251 0.000000132 -0.000000110 42 1 -0.000000050 0.000001140 0.000000411 43 1 0.000000254 0.000001397 0.000000720 44 1 0.000000571 0.000000439 0.000000629 45 1 0.000000469 0.000000006 0.000000312 46 1 -0.000000650 0.000000527 -0.000000278 47 1 -0.000000660 0.000000982 -0.000000117 48 1 -0.000000563 0.000000980 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000222 RMS 0.000000045 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= 6.00D-11 DEPred=-2.38D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.30512987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13409 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10849 D13 0.04392 0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57681 -0.00000 0.00000 -0.00001 -0.00001 2.57679 D16 0.53668 -0.00000 0.00000 -0.00001 -0.00001 0.53667 D17 1.54077 -0.00000 0.00000 -0.00002 -0.00002 1.54076 D18 -0.60480 -0.00000 0.00000 -0.00002 -0.00002 -0.60481 D19 -2.64492 -0.00000 0.00000 -0.00002 -0.00002 -2.64494 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 0.00000 0.00000 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0.00000 0.00000 0.01500 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.197188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976600 6.695387 2 9 0 -1.994763 10.815136 2.800210 3 9 0 2.386990 9.360143 -0.036059 4 8 0 1.081034 8.426394 4.479609 5 7 0 1.111826 11.204074 5.090521 6 7 0 2.122454 10.931591 5.940785 7 7 0 2.691266 12.623062 4.552816 8 7 0 -0.489716 7.380874 6.490455 9 7 0 3.765528 4.212405 11.970406 10 6 0 3.042681 11.807290 5.578974 11 6 0 1.467970 12.209509 4.271977 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366132 7.118939 3.456152 16 6 0 -1.476024 7.894195 5.808475 17 6 0 -2.183967 7.277346 8.050512 18 6 0 -0.864692 7.031796 7.769186 19 6 0 2.980429 4.692470 11.260117 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115395 6.360283 10.059253 22 6 0 0.815455 5.786646 10.908691 23 6 0 2.015182 5.282164 10.387290 24 6 0 2.268712 5.360221 9.011604 25 6 0 1.328078 5.933220 8.170886 26 6 0 0.068976 9.646647 2.734864 27 6 0 1.185373 9.289433 1.978297 28 6 0 1.299916 9.719917 0.665793 29 6 0 0.336111 10.505729 0.054414 30 6 0 -0.782376 10.869073 0.796878 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000063 11.862239 6.079882 33 1 0 0.813342 12.606003 3.508324 34 1 0 0.898007 7.979857 5.329453 35 1 0 -2.211515 8.977304 4.142470 36 1 0 -2.733964 7.069987 8.957303 37 1 0 -1.029296 6.766937 10.479604 38 1 0 0.623725 5.734110 11.974935 39 1 0 3.197113 4.969616 8.608868 40 1 0 1.518945 5.987353 7.104959 41 1 0 1.958299 8.675422 2.423413 42 1 0 0.459680 10.823443 -0.974742 43 1 0 -1.569166 11.481955 0.371106 44 1 0 -0.941527 11.084426 4.839190 45 1 0 -0.251352 10.109631 6.148702 46 1 0 -0.485236 6.498887 3.638139 47 1 0 -2.260587 6.517144 3.635745 48 1 0 -1.365666 7.427283 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441374 3.879135 5.595350 2.844233 0.000000 6 N 5.931139 5.179599 6.185636 3.081493 1.348542 7 N 7.626783 5.319689 5.638883 4.495578 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683434 13.136010 9.004235 10.161613 10 C 7.211566 5.837957 6.160118 4.060433 2.081023 11 C 6.590686 4.012592 5.246204 3.808515 1.344526 12 C 4.083926 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712544 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262361 17 C 1.713050 6.333832 9.519681 4.973117 5.919712 18 C 2.540641 6.346766 8.770204 4.068424 5.337581 19 C 8.183175 11.567610 12.236950 7.970269 9.162782 20 C 3.979680 7.629903 9.467246 4.744795 6.048228 21 C 4.695256 8.721894 10.824805 6.068994 7.046750 22 C 6.069253 9.946382 11.620119 6.954991 7.955343 23 C 6.759237 10.210642 11.198855 6.757182 7.996301 24 C 6.292593 9.301330 9.893107 5.599195 7.131893 25 C 4.977816 7.982389 8.956508 4.461219 6.108790 26 C 5.260867 2.372478 3.623988 2.357417 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654750 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143130 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602153 1.352677 4.066154 3.684582 3.675062 32 H 7.998878 6.913075 6.802001 4.783997 3.123128 33 H 6.772058 3.405008 5.057136 4.299323 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036870 6.843448 37 H 4.419114 8.734594 11.356711 6.573221 7.301699 38 H 6.765921 10.809666 12.669696 7.977308 8.806470 39 H 7.118197 9.739927 9.729737 5.786008 7.456249 40 H 4.921997 7.361011 7.945020 3.610145 5.606949 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434869 44 H 4.146859 2.310685 6.149816 3.359343 2.072134 45 H 3.494254 3.840523 6.765637 2.719267 2.043480 46 H 4.204415 4.648742 5.471399 2.622320 5.176756 47 H 3.462210 4.386515 6.569989 3.940023 5.954566 48 H 4.608828 3.468038 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430679 0.000000 9 N 9.176245 11.265603 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952647 0.000000 11 C 2.201441 1.321496 5.663029 11.335706 2.085602 12 C 2.431676 3.599827 3.369522 10.035443 3.470145 13 C 3.293659 4.409068 2.965408 10.001792 4.286425 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734104 6.925354 3.169182 10.357336 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029073 8.036072 2.305424 7.756025 7.344845 18 C 5.241611 7.365604 1.377540 6.858436 6.547513 19 C 8.243667 10.390658 6.482214 1.162477 9.104939 20 C 5.630079 7.867025 2.461139 5.389751 6.853880 21 C 6.547259 8.798897 3.730689 4.829850 7.727628 22 C 7.270406 9.521156 4.875023 3.508333 8.343535 23 C 7.190197 9.401433 5.085707 2.591207 8.170246 24 C 6.363292 8.532772 4.248313 3.508909 7.344840 25 C 5.530650 7.726752 2.867739 4.831016 6.645492 26 C 4.018182 4.363531 4.421576 11.335375 4.647608 27 C 4.390457 4.473136 5.177654 11.501115 4.770123 28 C 5.474511 5.047084 6.526913 12.814297 5.615488 29 C 6.166177 5.501407 7.202036 13.905311 6.288111 30 C 5.907768 5.408303 6.683562 13.778329 6.195139 31 C 4.902543 4.858827 5.358722 12.559630 5.424323 32 H 2.100207 2.150286 6.356832 9.657806 1.081900 33 H 3.230216 2.148920 6.155732 12.279035 3.145710 34 H 3.253572 5.037688 1.905907 8.155895 4.394443 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898997 8.925764 3.349424 7.712843 8.199072 37 H 6.919447 9.124889 4.072023 5.633690 8.124182 38 H 8.103762 10.335387 5.833618 3.490922 9.145664 39 H 6.619570 8.676559 4.888205 3.492335 7.480501 40 H 5.115174 7.205581 2.520761 5.645365 6.206614 41 H 4.182003 4.544828 4.920312 10.692505 4.576248 42 H 7.113440 6.226758 8.275373 14.906753 7.112738 43 H 6.704646 6.077837 7.445167 14.691802 6.963968 44 H 3.259578 3.955578 4.080087 10.965185 4.116276 45 H 2.520675 4.186071 2.760386 9.208954 3.749305 46 H 5.634811 6.959334 2.985570 9.629313 6.662746 47 H 6.634124 7.914803 3.468628 10.540041 7.738632 48 H 6.076928 6.932234 4.175814 11.318472 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883163 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965565 2.519002 1.503242 2.479218 17 C 7.206955 4.782694 4.811629 3.912248 4.669271 18 C 6.669369 4.379719 4.263889 3.667466 4.342960 19 C 10.374367 8.959082 8.918761 8.913598 9.256470 20 C 7.386073 5.359536 5.276005 4.929746 5.473946 21 C 8.379323 6.405351 6.522845 6.142216 6.763198 22 C 9.258775 7.483814 7.588428 7.339775 7.878749 23 C 9.256597 7.670926 7.620005 7.537296 7.927655 24 C 8.367676 6.824716 6.587844 6.593390 6.867914 25 C 7.390051 5.626424 5.332687 5.231830 5.558185 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723932 3.582616 2.532694 3.619725 3.661322 28 C 4.385302 4.722784 3.806957 4.766754 4.653923 29 C 4.687409 5.081933 4.350877 5.121835 5.093112 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613642 32 H 3.130592 4.456936 5.211550 6.628214 7.627510 33 H 1.081163 2.855930 3.585423 4.860583 5.904295 34 H 4.396939 2.661719 1.921873 2.470148 3.062151 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125467 5.740524 5.870915 4.948538 5.668865 37 H 8.625112 6.561823 6.816847 6.309130 7.040330 38 H 10.098470 8.346831 8.551288 8.271046 8.857029 39 H 8.614790 7.279895 6.928056 7.069140 7.210637 40 H 6.836929 5.136328 4.614027 4.607220 4.787270 41 H 4.018381 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057207 43 H 4.997031 5.073686 4.697672 5.095518 5.347395 44 H 2.719047 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732518 4.175740 46 H 6.068605 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762396 2.485250 3.716594 1.401809 26 C 3.860725 6.240630 5.749225 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214631 7.958929 12.719610 9.088173 31 C 4.527883 6.852954 6.606900 11.479986 7.760442 32 H 6.768054 7.946499 7.060648 8.903936 7.156886 33 H 5.721278 7.616424 7.214050 11.287629 8.079031 34 H 2.423391 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881616 4.632053 2.674488 3.407300 40 H 3.779783 4.033573 2.685849 4.591078 2.151785 41 H 4.885032 7.125814 6.264829 9.746589 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776673 8.662089 13.614936 9.866107 44 H 3.376800 5.133236 5.001459 9.872545 6.121828 45 H 2.554159 3.920934 3.532028 8.118904 4.475618 46 H 2.763857 4.791735 4.182527 8.565543 5.078166 47 H 2.689343 4.480395 4.393032 9.430204 5.579032 48 H 3.434341 5.703698 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021976 7.912633 6.702628 27 C 8.693318 9.599912 9.351896 8.128945 7.045047 28 C 10.076078 10.982818 10.710404 9.465627 8.406324 29 C 10.839067 11.845457 11.699283 10.509160 9.368508 30 C 10.323063 11.429475 11.446216 10.350764 9.121000 31 C 8.969710 10.100029 10.178273 9.135242 7.873608 32 H 7.940019 8.388799 8.111159 7.339537 6.831183 33 H 9.098695 10.063254 10.119447 9.214421 8.156621 34 H 5.101079 5.995406 5.840149 4.722241 3.528091 35 H 6.800797 8.069982 8.397428 7.540835 6.166303 36 H 2.928289 4.248912 5.272149 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036099 8.656834 7.381814 6.399242 42 H 11.916356 12.911696 12.736606 11.525906 10.407253 43 H 11.054644 12.213258 12.312956 11.263354 10.000952 44 H 7.088659 8.245745 8.555103 7.776966 6.541118 45 H 5.419272 6.517958 6.812286 6.091291 4.901656 46 H 6.433249 7.420244 7.299558 6.144504 4.914660 47 H 6.774061 7.930411 8.086454 7.124106 5.812658 48 H 7.825997 8.928267 8.927696 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418154 7.181290 7.195014 33 H 3.148032 3.671379 4.079979 4.070429 3.593769 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024526 9.210553 37 H 8.335463 9.140020 10.509815 11.159188 10.518729 38 H 10.049608 10.624902 12.010020 12.843281 12.381192 39 H 8.134113 8.165316 9.447600 10.583598 10.567265 40 H 5.881375 6.107181 7.445996 8.457245 8.301755 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321363 3.651460 4.732509 5.438058 5.221071 47 H 4.004028 4.723067 5.635206 5.956306 5.402180 48 H 2.662844 3.187458 3.923789 4.232180 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462259 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431164 5.025812 4.972415 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850861 8.751705 8.539451 5.213480 5.205135 37 H 9.141952 8.403220 9.278402 5.631139 6.814883 38 H 11.035681 9.149058 10.906070 7.020045 8.938926 39 H 9.429249 7.385712 9.487482 5.010189 8.078585 40 H 7.113783 6.459180 7.565724 2.740083 5.624276 41 H 3.368893 5.262544 4.235260 3.170662 4.520359 42 H 3.389605 7.961227 4.837404 6.929718 6.060476 43 H 2.135752 7.984425 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676932 3.641785 2.557001 45 H 4.104403 4.599011 3.786429 2.555021 3.024793 46 H 4.246084 7.405779 6.245000 2.639542 3.062179 47 H 4.424391 8.587175 6.821984 3.871033 2.512282 48 H 3.062545 7.870450 5.725237 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456669 0.000000 39 H 6.301638 4.959088 4.305484 0.000000 40 H 4.763456 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082856 7.316250 5.416237 42 H 11.087530 12.242317 13.914825 11.558824 9.475831 43 H 9.723425 11.167120 13.133748 11.532072 9.223440 44 H 6.023903 7.103709 9.055095 8.290339 6.096539 45 H 4.826079 5.525895 7.338660 6.660637 4.587107 46 H 5.803141 6.868297 8.444930 6.372324 4.036985 47 H 5.371099 6.958224 8.858583 7.544090 5.157614 48 H 6.700429 8.105741 9.917377 8.081595 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393225 6.056350 4.762132 4.403987 47 H 4.891515 6.870273 5.982080 4.903903 4.822648 48 H 3.550611 5.129079 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602295268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000014 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1396 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2849 1738. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000097 0.000000633 0.000000163 2 9 0.000000299 0.000001063 0.000000643 3 9 -0.000000331 0.000000498 -0.000000046 4 8 -0.000000180 0.000000028 -0.000000092 5 7 0.000000797 0.000000125 0.000000341 6 7 0.000000720 -0.000000692 0.000000292 7 7 0.000000672 -0.000000353 0.000000388 8 7 -0.000000277 0.000000064 -0.000000036 9 7 -0.000000441 -0.000002044 -0.000001109 10 6 0.000000785 -0.000000829 0.000000488 11 6 0.000000783 -0.000000058 0.000000469 12 6 0.000000421 0.000000116 0.000000428 13 6 0.000000126 0.000000311 0.000000162 14 6 -0.000000142 0.000000611 0.000000137 15 6 -0.000000524 0.000000742 -0.000000121 16 6 -0.000000012 0.000000400 0.000000041 17 6 0.000000029 0.000000171 0.000000023 18 6 -0.000000128 -0.000000211 -0.000000174 19 6 -0.000000360 -0.000001749 -0.000000915 20 6 -0.000000232 -0.000000518 -0.000000325 21 6 -0.000000070 -0.000000716 -0.000000397 22 6 -0.000000155 -0.000001084 -0.000000546 23 6 -0.000000392 -0.000001277 -0.000000771 24 6 -0.000000469 -0.000001128 -0.000000825 25 6 -0.000000366 -0.000000774 -0.000000533 26 6 0.000000032 0.000000570 0.000000220 27 6 -0.000000157 0.000000442 0.000000052 28 6 -0.000000135 0.000000601 0.000000169 29 6 -0.000000048 0.000000997 0.000000344 30 6 0.000000130 0.000001137 0.000000508 31 6 0.000000202 0.000000902 0.000000494 32 1 0.000000937 -0.000001014 0.000000279 33 1 0.000000883 0.000000199 0.000000766 34 1 -0.000000193 -0.000000075 -0.000000170 35 1 -0.000000024 0.000000869 0.000000331 36 1 -0.000000016 0.000000118 0.000000057 37 1 0.000000041 -0.000000553 -0.000000189 38 1 -0.000000055 -0.000001252 -0.000000536 39 1 -0.000000588 -0.000001302 -0.000000913 40 1 -0.000000489 -0.000000609 -0.000000570 41 1 -0.000000264 0.000000163 -0.000000143 42 1 -0.000000044 0.000001141 0.000000401 43 1 0.000000241 0.000001401 0.000000721 44 1 0.000000583 0.000000417 0.000000564 45 1 0.000000455 0.000000031 0.000000363 46 1 -0.000000699 0.000000543 -0.000000297 47 1 -0.000000684 0.000000974 -0.000000116 48 1 -0.000000568 0.000000974 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000216 RMS 0.000000042 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= -4.27D-11 DEPred=-1.20D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.94180101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 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0.00081 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.091500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976609 6.695388 2 9 0 -1.994763 10.815128 2.800209 3 9 0 2.387001 9.360156 -0.036054 4 8 0 1.081040 8.426396 4.479610 5 7 0 1.111817 11.204081 5.090518 6 7 0 2.122456 10.931598 5.940769 7 7 0 2.691236 12.623094 4.552817 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765515 4.212379 11.970406 10 6 0 3.042670 11.807312 5.578961 11 6 0 1.467942 12.209530 4.271984 12 6 0 -0.110354 10.433927 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342837 4.379035 15 6 0 -1.366119 7.118931 3.456152 16 6 0 -1.476019 7.894192 5.808474 17 6 0 -2.183961 7.277356 8.050515 18 6 0 -0.864688 7.031797 7.769187 19 6 0 2.980419 4.692449 11.260118 20 6 0 0.122880 6.437196 8.679385 21 6 0 -0.115378 6.360317 10.059258 22 6 0 0.815469 5.786674 10.908697 23 6 0 2.015176 5.282150 10.387290 24 6 0 2.268690 5.360171 9.011600 25 6 0 1.328060 5.933177 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719924 0.665796 29 6 0 0.336117 10.505732 0.054416 30 6 0 -0.782373 10.869071 0.796879 31 6 0 -0.895017 10.438601 2.108456 32 1 0 4.000056 11.862266 6.079861 33 1 0 0.813302 12.606026 3.508341 34 1 0 0.898012 7.979856 5.329453 35 1 0 -2.211511 8.977293 4.142465 36 1 0 -2.733956 7.070001 8.957308 37 1 0 -1.029262 6.767006 10.479612 38 1 0 0.623752 5.734167 11.974944 39 1 0 3.197076 4.969533 8.608859 40 1 0 1.518914 5.987282 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459685 10.823447 -0.974740 43 1 0 -1.569165 11.481950 0.371106 44 1 0 -0.941534 11.084417 4.839193 45 1 0 -0.251349 10.109626 6.148703 46 1 0 -0.485222 6.498881 3.638143 47 1 0 -2.260573 6.517134 3.635743 48 1 0 -1.365650 7.427273 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879129 5.595346 2.844238 0.000000 6 N 5.931136 5.179593 6.185615 3.081489 1.348542 7 N 7.626769 5.319677 5.638888 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683438 13.136019 9.004241 10.161637 10 C 7.211560 5.837947 6.160103 4.060439 2.081023 11 C 6.590669 4.012581 5.246217 3.808531 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770207 4.068424 5.337583 19 C 8.183174 11.567614 12.236958 7.970274 9.162804 20 C 3.979680 7.629903 9.467250 4.744796 6.048236 21 C 4.695256 8.721882 10.824799 6.068984 7.046733 22 C 6.069253 9.946373 11.620115 6.954985 7.955334 23 C 6.759236 10.210644 11.198861 6.757187 7.996319 24 C 6.292591 9.301342 9.893125 5.599212 7.131937 25 C 4.977814 7.982401 8.956525 4.461238 6.108833 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801979 4.784000 3.123128 33 H 6.772034 3.404997 5.057168 4.299344 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843547 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734570 11.356695 6.573201 7.301657 38 H 6.765922 10.809651 12.669685 7.977295 8.806446 39 H 7.118195 9.739948 9.729765 5.786035 7.456315 40 H 4.921994 7.361034 7.945049 3.610182 5.607019 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869064 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765398 5.434862 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765635 2.719264 2.043480 46 H 4.204422 4.648745 5.471407 2.622319 5.176760 47 H 3.462222 4.386516 6.569994 3.940022 5.954566 48 H 4.608835 3.468043 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176277 11.265648 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952692 0.000000 11 C 2.201442 1.321495 5.663039 11.335739 2.085602 12 C 2.431677 3.599826 3.369524 10.035453 3.470145 13 C 3.293654 4.409073 2.965409 10.001798 4.286424 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734101 6.925361 3.169178 10.357327 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036066 2.305424 7.756023 7.344846 18 C 5.241621 7.365611 1.377539 6.858435 6.547525 19 C 8.243697 10.390699 6.482214 1.162477 9.104982 20 C 5.630095 7.867042 2.461139 5.389751 6.853901 21 C 6.547249 8.798884 3.730686 4.829850 7.727619 22 C 7.270403 9.521153 4.875021 3.508333 8.343536 23 C 7.190224 9.401468 5.085707 2.591207 8.170283 24 C 6.363347 8.532839 4.248315 3.508909 7.344909 25 C 5.530704 7.726813 2.867742 4.831016 6.645556 26 C 4.018170 4.363532 4.421578 11.335381 4.647600 27 C 4.390440 4.473142 5.177656 11.501123 4.770113 28 C 5.474492 5.047086 6.526916 12.814304 5.615474 29 C 6.166160 5.501401 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195124 31 C 4.902532 4.858819 5.358723 12.559636 5.424311 32 H 2.100207 2.150286 6.356850 9.657862 1.081900 33 H 3.230217 2.148920 6.155739 12.279064 3.145710 34 H 3.253575 5.037705 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941019 6.138318 36 H 6.898999 8.925755 3.349423 7.712839 8.199071 37 H 6.919412 9.124844 4.072017 5.633691 8.124144 38 H 8.103744 10.335366 5.833615 3.490922 9.145647 39 H 6.619648 8.676656 4.888209 3.492334 7.480599 40 H 5.115256 7.205673 2.520767 5.645366 6.206708 41 H 4.181987 4.544840 4.920315 10.692514 4.576242 42 H 7.113422 6.226751 8.275375 14.906761 7.112720 43 H 6.704633 6.077823 7.445167 14.691808 6.963952 44 H 3.259580 3.955573 4.080084 10.965191 4.116275 45 H 2.520680 4.186070 2.760387 9.208960 3.749308 46 H 5.634808 6.959346 2.985564 9.629302 6.662750 47 H 6.634123 7.914808 3.468624 10.540030 7.738635 48 H 6.076922 6.932238 4.175810 11.318463 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669276 18 C 6.669371 4.379715 4.263888 3.667465 4.342960 19 C 10.374397 8.959090 8.918766 8.913598 9.256462 20 C 7.386083 5.359536 5.276006 4.929745 5.473943 21 C 8.379305 6.405331 6.522834 6.142212 6.763199 22 C 9.258767 7.483800 7.588421 7.339772 7.878748 23 C 9.256621 7.670931 7.620009 7.537296 7.927648 24 C 8.367729 6.824740 6.587859 6.593392 6.867902 25 C 7.390101 5.626450 5.332704 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723945 3.582616 2.532694 3.619727 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093117 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613646 32 H 3.130593 4.456936 5.211549 6.628216 7.627510 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125452 5.740512 5.870911 4.948538 5.668870 37 H 8.625066 6.561784 6.816825 6.309122 7.040335 38 H 10.098445 8.346806 8.551275 8.271041 8.857030 39 H 8.614869 7.279934 6.928081 7.069145 7.210621 40 H 6.837007 5.136374 4.614058 4.607226 4.787251 41 H 4.018398 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755798 27 C 4.868265 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479990 7.760443 32 H 6.768061 7.946505 7.060664 8.903987 7.156913 33 H 5.721274 7.616407 7.214048 11.287654 8.079037 34 H 2.423391 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603769 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133218 5.001449 9.872550 6.121823 45 H 2.554157 3.920922 3.532022 8.118909 4.475616 46 H 2.763857 4.791738 4.182525 8.565533 5.078161 47 H 2.689344 4.480403 4.393032 9.430194 5.579029 48 H 3.434342 5.703702 5.399233 10.233812 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021981 7.912649 6.702644 27 C 8.693310 9.599906 9.351901 8.128962 7.045064 28 C 10.076070 10.982813 10.710410 9.465643 8.406341 29 C 10.839058 11.845451 11.699288 10.509176 9.368523 30 C 10.323053 11.429468 11.446220 10.350778 9.121014 31 C 8.969699 10.100022 10.178276 9.135256 7.873622 32 H 7.940015 8.388806 8.111204 7.339616 6.831254 33 H 9.098673 10.063242 10.119466 9.214469 8.156665 34 H 5.101071 5.995400 5.840153 4.722257 3.528109 35 H 6.800793 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381833 6.399261 42 H 11.916348 12.911690 12.736611 11.525921 10.407267 43 H 11.054634 12.213250 12.312959 11.263367 10.000965 44 H 7.088634 8.245727 8.555105 7.776986 6.541138 45 H 5.419248 6.517941 6.812289 6.091314 4.901680 46 H 6.433250 7.420242 7.299549 6.144488 4.914644 47 H 6.774068 7.930414 8.086446 7.124088 5.812639 48 H 7.825997 8.928265 8.927689 7.816097 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617056 5.600414 6.418134 7.181268 7.194995 33 H 3.148048 3.671406 4.080007 4.070448 3.593776 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335442 9.140002 10.509797 11.159169 10.518708 38 H 10.049595 10.624891 12.010009 12.843269 12.381178 39 H 8.134138 8.165344 9.447627 10.583624 10.567289 40 H 5.881404 6.107212 7.446025 8.457271 8.301780 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051175 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232185 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462245 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025823 4.972432 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751710 8.539429 5.213479 5.205135 37 H 9.141931 8.403186 9.278352 5.631121 6.814875 38 H 11.035668 9.149046 10.906042 7.020035 8.938922 39 H 9.429273 7.385823 9.487555 5.010214 8.078591 40 H 7.113808 6.459281 7.565795 2.740120 5.624283 41 H 3.368892 5.262532 4.235291 3.170664 4.520359 42 H 3.389605 7.961203 4.837422 6.929718 6.060475 43 H 2.135752 7.984406 4.096577 6.552620 4.572642 44 H 2.806452 5.153990 2.676922 3.641783 2.556998 45 H 4.104404 4.599014 3.786424 2.555019 3.024798 46 H 4.246089 7.405782 6.245017 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870445 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707950 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316279 5.416270 42 H 11.087528 12.242298 13.914813 11.558849 9.475856 43 H 9.723420 11.167099 13.133734 11.532095 9.223463 44 H 6.023884 7.103665 9.055067 8.290373 6.096576 45 H 4.826067 5.525851 7.338633 6.660673 4.587152 46 H 5.803145 6.868301 8.444931 6.372303 4.036960 47 H 5.371108 6.958240 8.858592 7.544063 5.157583 48 H 6.700434 8.105744 9.917377 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986096 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129084 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598324569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000014 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3119 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000019 0.000000567 0.000000270 2 9 0.000000336 0.000001064 0.000000637 3 9 -0.000000309 0.000000478 -0.000000046 4 8 -0.000000079 -0.000000037 -0.000000079 5 7 0.000000557 -0.000000353 0.000000522 6 7 0.000000496 -0.000000335 0.000000172 7 7 0.000001208 -0.000000404 0.000000557 8 7 -0.000000124 -0.000000042 -0.000000137 9 7 -0.000000504 -0.000002002 -0.000001166 10 6 0.000000850 -0.000000669 0.000000285 11 6 0.000000742 -0.000000157 0.000000674 12 6 0.000000507 0.000000252 0.000000360 13 6 -0.000000017 0.000000370 0.000000166 14 6 -0.000000152 0.000000612 0.000000094 15 6 -0.000000556 0.000000828 -0.000000067 16 6 -0.000000204 0.000000365 0.000000105 17 6 -0.000000091 0.000000122 0.000000020 18 6 -0.000000137 -0.000000025 -0.000000211 19 6 -0.000000154 -0.000001846 -0.000000737 20 6 -0.000000204 -0.000000542 -0.000000398 21 6 -0.000000119 -0.000000726 -0.000000371 22 6 -0.000000338 -0.000001061 -0.000000484 23 6 -0.000000371 -0.000001290 -0.000000824 24 6 -0.000000405 -0.000001102 -0.000000896 25 6 -0.000000466 -0.000000678 -0.000000591 26 6 0.000000004 0.000000544 0.000000242 27 6 -0.000000136 0.000000400 0.000000070 28 6 -0.000000190 0.000000662 0.000000076 29 6 -0.000000008 0.000000971 0.000000374 30 6 0.000000135 0.000001117 0.000000570 31 6 0.000000105 0.000000932 0.000000433 32 1 0.000000872 -0.000001021 0.000000236 33 1 0.000000794 0.000000277 0.000000629 34 1 -0.000000102 -0.000000156 -0.000000143 35 1 -0.000000011 0.000000882 0.000000324 36 1 -0.000000044 0.000000137 0.000000001 37 1 0.000000055 -0.000000616 -0.000000184 38 1 -0.000000068 -0.000001288 -0.000000507 39 1 -0.000000539 -0.000001272 -0.000000914 40 1 -0.000000443 -0.000000575 -0.000000558 41 1 -0.000000248 0.000000133 -0.000000115 42 1 -0.000000048 0.000001139 0.000000411 43 1 0.000000254 0.000001399 0.000000721 44 1 0.000000569 0.000000439 0.000000618 45 1 0.000000462 0.000000011 0.000000309 46 1 -0.000000664 0.000000533 -0.000000282 47 1 -0.000000670 0.000000979 -0.000000115 48 1 -0.000000565 0.000000983 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 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 0.000000264 RMS 0.000000056 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= 2.41D-11 DEPred=-1.09D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.24423200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 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-0.00000 -0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.574897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976597 6.695387 2 9 0 -1.994763 10.815140 2.800212 3 9 0 2.386983 9.360135 -0.036063 4 8 0 1.081033 8.426395 4.479608 5 7 0 1.111831 11.204071 5.090520 6 7 0 2.122454 10.931589 5.940791 7 7 0 2.691281 12.623048 4.552813 8 7 0 -0.489717 7.380878 6.490457 9 7 0 3.765532 4.212414 11.970407 10 6 0 3.042687 11.807281 5.578978 11 6 0 1.467984 12.209499 4.271972 12 6 0 -0.110350 10.433933 5.116187 13 6 0 -0.055260 9.193685 4.184244 14 6 0 -1.352901 8.342847 4.379039 15 6 0 -1.366138 7.118943 3.456153 16 6 0 -1.476026 7.894198 5.808476 17 6 0 -2.183969 7.277341 8.050511 18 6 0 -0.864693 7.031796 7.769187 19 6 0 2.980432 4.692478 11.260119 20 6 0 0.122878 6.437200 8.679385 21 6 0 -0.115406 6.360262 10.059250 22 6 0 0.815446 5.786627 10.908689 23 6 0 2.015184 5.282169 10.387291 24 6 0 2.268724 5.360247 9.011608 25 6 0 1.328088 5.933244 8.170890 26 6 0 0.068974 9.646648 2.734863 27 6 0 1.185369 9.289430 1.978295 28 6 0 1.299911 9.719912 0.665790 29 6 0 0.336107 10.505726 0.054413 30 6 0 -0.782378 10.869073 0.796878 31 6 0 -0.895021 10.438606 2.108456 32 1 0 4.000067 11.862228 6.079890 33 1 0 0.813361 12.605991 3.508313 34 1 0 0.898006 7.979858 5.329453 35 1 0 -2.211517 8.977309 4.142473 36 1 0 -2.733967 7.069980 8.957301 37 1 0 -1.029316 6.766896 10.479600 38 1 0 0.623707 5.734074 11.974930 39 1 0 3.197134 4.969661 8.608874 40 1 0 1.518964 5.987393 7.104965 41 1 0 1.958294 8.675417 2.423410 42 1 0 0.459675 10.823439 -0.974744 43 1 0 -1.569167 11.481957 0.371106 44 1 0 -0.941523 11.084432 4.839189 45 1 0 -0.251352 10.109634 6.148701 46 1 0 -0.485242 6.498890 3.638138 47 1 0 -2.260593 6.517149 3.635748 48 1 0 -1.365673 7.427287 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916309 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792563 0.000000 5 N 5.441380 3.879137 5.595352 2.844231 0.000000 6 N 5.931141 5.179602 6.185646 3.081495 1.348542 7 N 7.626789 5.319694 5.638881 4.495571 2.190270 8 N 2.553703 5.260915 7.401913 2.757512 4.375110 9 N 9.342814 12.683433 13.136010 9.004234 10.161606 10 C 7.211569 5.837961 6.160126 4.060430 2.081023 11 C 6.590695 4.012596 5.246198 3.808506 1.344526 12 C 4.083933 3.009996 5.825409 2.419676 1.444818 13 C 4.031227 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874924 2.437443 3.842878 15 C 3.712539 3.806219 5.595036 2.957285 5.049729 16 C 1.734629 4.225003 7.157545 2.930473 4.262361 17 C 1.713050 6.333835 9.519680 4.973118 5.919717 18 C 2.540641 6.346768 8.770204 4.068424 5.337582 19 C 8.183176 11.567610 12.236949 7.970268 9.162776 20 C 3.979681 7.629904 9.467246 4.744795 6.048226 21 C 4.695255 8.721902 10.824811 6.069001 7.046764 22 C 6.069253 9.946388 11.620124 6.954997 7.955353 23 C 6.759237 10.210642 11.198854 6.757182 7.996296 24 C 6.292594 9.301324 9.893100 5.599187 7.131873 25 C 4.977817 7.982382 8.956501 4.461210 6.108769 26 C 5.260869 2.372478 3.623988 2.357417 3.010356 27 C 6.418400 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670797 29 C 7.835369 3.614983 2.350884 4.945795 5.143133 30 C 6.922460 2.342249 3.607705 4.795986 4.704850 31 C 5.602156 1.352677 4.066154 3.684582 3.675065 32 H 7.998880 6.913079 6.802013 4.783996 3.123128 33 H 6.772069 3.405013 5.057120 4.299313 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240117 35 H 2.843549 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244474 10.599506 6.036871 6.843454 37 H 4.419112 8.734607 11.356722 6.573234 7.301726 38 H 6.765920 10.809675 12.669705 7.977317 8.806488 39 H 7.118199 9.739917 9.729724 5.785994 7.456217 40 H 4.921999 7.360999 7.945006 3.610126 5.606913 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112088 43 H 7.364171 2.554668 4.507664 5.765397 5.434873 44 H 4.146869 2.310684 6.149815 3.359343 2.072135 45 H 3.494260 3.840521 6.765638 2.719267 2.043479 46 H 4.204412 4.648741 5.471395 2.622321 5.176755 47 H 3.462204 4.386515 6.569987 3.940023 5.954565 48 H 4.608825 3.468037 4.877587 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442198 6.430673 0.000000 9 N 9.176235 11.265588 7.627330 0.000000 10 C 1.320823 1.357194 5.736002 9.952631 0.000000 11 C 2.201441 1.321496 5.663025 11.335696 2.085602 12 C 2.431676 3.599827 3.369522 10.035442 3.470145 13 C 3.293661 4.409065 2.965407 10.001792 4.286425 14 C 4.606381 5.891156 2.475593 10.044288 5.723928 15 C 5.734106 6.925351 3.169183 10.357339 6.776772 16 C 4.710871 6.426908 1.304377 8.888130 5.981944 17 C 6.029073 8.036077 2.305424 7.756026 7.344846 18 C 5.241608 7.365602 1.377539 6.858437 6.547510 19 C 8.243657 10.390645 6.482215 1.162477 9.104925 20 C 5.630074 7.867020 2.461139 5.389752 6.853873 21 C 6.547271 8.798910 3.730691 4.829850 7.727639 22 C 7.270414 9.521164 4.875024 3.508333 8.343542 23 C 7.190188 9.401422 5.085708 2.591207 8.170233 24 C 6.363266 8.532741 4.248311 3.508910 7.344808 25 C 5.530624 7.726722 2.867737 4.831017 6.645461 26 C 4.018188 4.363530 4.421576 11.335375 4.647612 27 C 4.390466 4.473133 5.177653 11.501115 4.770128 28 C 5.474520 5.047084 6.526913 12.814296 5.615496 29 C 6.166186 5.501409 7.202036 13.905310 6.288119 30 C 5.907774 5.408307 6.683562 13.778329 6.195146 31 C 4.902548 4.858830 5.358722 12.559630 5.424328 32 H 2.100207 2.150286 6.356825 9.657787 1.081900 33 H 3.230216 2.148920 6.155729 12.279026 3.145710 34 H 3.253570 5.037679 1.905907 8.155894 4.394438 35 H 5.082958 6.123497 3.320574 10.941019 6.138318 36 H 6.898998 8.925771 3.349424 7.712845 8.199074 37 H 6.919473 9.124919 4.072027 5.633690 8.124209 38 H 8.103779 10.335407 5.833620 3.490922 9.145682 39 H 6.619531 8.676511 4.888203 3.492335 7.480452 40 H 5.115131 7.205533 2.520757 5.645366 6.206565 41 H 4.182012 4.544823 4.920311 10.692505 4.576252 42 H 7.113449 6.226761 8.275373 14.906753 7.112747 43 H 6.704652 6.077843 7.445167 14.691802 6.963976 44 H 3.259577 3.955580 4.080089 10.965184 4.116276 45 H 2.520673 4.186071 2.760385 9.208954 3.749304 46 H 5.634813 6.959328 2.985573 9.629318 6.662744 47 H 6.634124 7.914800 3.468629 10.540045 7.738631 48 H 6.076932 6.932232 4.175816 11.318476 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379807 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883160 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965567 2.519003 1.503243 2.479218 17 C 7.206962 4.782700 4.811632 3.912248 4.669268 18 C 6.669370 4.379723 4.263890 3.667466 4.342960 19 C 10.374358 8.959081 8.918761 8.913599 9.256473 20 C 7.386070 5.359538 5.276005 4.929746 5.473947 21 C 8.379337 6.405364 6.522852 6.142218 6.763196 22 C 9.258785 7.483824 7.588434 7.339777 7.878748 23 C 9.256590 7.670925 7.620005 7.537297 7.927657 24 C 8.367651 6.824704 6.587836 6.593389 6.867919 25 C 7.390027 5.626412 5.332679 5.231828 5.558190 26 C 3.299718 2.514494 1.523586 2.534746 2.994845 27 C 3.723926 3.582617 2.532694 3.619725 3.661320 28 C 4.385298 4.722785 3.806957 4.766753 4.653921 29 C 4.687408 5.081933 4.350877 5.121834 5.093110 30 C 4.351683 4.392881 3.848360 4.420316 4.634220 31 C 3.660690 3.108404 2.562016 3.123685 3.613641 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855931 3.585417 4.860581 5.904289 34 H 4.396931 2.661718 1.921873 2.470148 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125476 5.740531 5.870918 4.948537 5.668861 37 H 8.625142 6.561848 6.816861 6.309134 7.040326 38 H 10.098490 8.346848 8.551298 8.271049 8.857026 39 H 8.614751 7.279875 6.928044 7.069138 7.210645 40 H 6.836888 5.136303 4.614011 4.607217 4.787279 41 H 4.018372 3.823966 2.724617 3.859935 3.813269 42 H 5.519591 6.129934 5.434742 6.172662 6.057205 43 H 4.997034 5.073686 4.697672 5.095518 5.347394 44 H 2.719050 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068599 4.220159 2.782992 2.168397 1.092503 47 H 6.834465 4.707063 3.511152 2.170152 1.092914 48 H 5.862956 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607129 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203282 4.267242 1.428730 2.798546 24 C 5.541129 4.942210 3.762445 2.451172 2.423810 25 C 4.158051 3.762398 2.485251 3.716595 1.401809 26 C 3.860726 6.240631 5.749226 10.281069 6.755797 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846478 8.739525 29 C 6.573671 8.983921 8.545633 12.897836 9.538790 30 C 5.869169 8.214633 7.958929 12.719610 9.088174 31 C 4.527884 6.852956 6.606901 11.479985 7.760443 32 H 6.768051 7.946498 7.060643 8.903918 7.156877 33 H 5.721279 7.616434 7.214053 11.287621 8.079031 34 H 2.423391 4.170882 3.155666 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603775 2.939254 37 H 4.825945 2.737562 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673955 3.406734 39 H 6.183330 5.881618 4.632053 2.674489 3.407300 40 H 3.779781 4.033576 2.685849 4.591079 2.151785 41 H 4.885031 7.125814 6.264828 9.746589 6.893155 42 H 7.638028 10.050816 9.622205 13.915271 10.609181 43 H 6.515035 8.776675 8.662090 13.614936 9.866108 44 H 3.376804 5.133245 5.001464 9.872545 6.121831 45 H 2.554160 3.920940 3.532032 8.118904 4.475621 46 H 2.763857 4.791732 4.182527 8.565548 5.078167 47 H 2.689342 4.480390 4.393030 9.430207 5.579032 48 H 3.434341 5.703695 5.399234 10.233824 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030005 9.070194 9.021976 7.912627 6.702620 27 C 8.693324 9.599917 9.351895 8.128938 7.045040 28 C 10.076084 10.982824 10.710404 9.465619 8.406317 29 C 10.839073 11.845462 11.699283 10.509153 9.368501 30 C 10.323070 11.429481 11.446216 10.350757 9.120994 31 C 8.969717 10.100035 10.178273 9.135235 7.873602 32 H 7.940029 8.388805 8.111143 7.339501 6.831149 33 H 9.098710 10.063265 10.119441 9.214399 8.156600 34 H 5.101086 5.995411 5.840148 4.722234 3.528082 35 H 6.800799 8.069983 8.397428 7.540833 6.166301 36 H 2.928285 4.248910 5.272151 5.287065 4.290793 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244163 9.036104 8.656833 7.381807 6.399234 42 H 11.916363 12.911701 12.736605 11.525899 10.407246 43 H 11.054651 12.213264 12.312956 11.263348 10.000946 44 H 7.088674 8.245757 8.555104 7.776957 6.541108 45 H 5.419287 6.517970 6.812286 6.091280 4.901644 46 H 6.433248 7.420244 7.299562 6.144511 4.914668 47 H 6.774055 7.930407 8.086456 7.124115 5.812666 48 H 7.825996 8.928267 8.927699 7.816113 6.534644 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617072 5.600437 6.418165 7.181300 7.195023 33 H 3.148023 3.671365 4.079966 4.070419 3.593765 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024527 9.210555 37 H 8.335476 9.140032 10.509827 11.159200 10.518742 38 H 10.049617 10.624911 12.010029 12.843291 12.381201 39 H 8.134101 8.165303 9.447588 10.583586 10.567254 40 H 5.881360 6.107166 7.445982 8.457231 8.301743 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051170 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321361 3.651457 4.732506 5.438055 5.221068 47 H 4.004027 4.723065 5.635204 5.956304 5.402180 48 H 2.662843 3.187456 3.923788 4.232178 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462265 0.000000 33 H 3.094466 4.161885 0.000000 34 H 4.431163 5.025807 4.972406 0.000000 35 H 2.829448 7.117592 4.766485 3.474616 0.000000 36 H 7.850863 8.751705 8.539463 5.213481 5.205135 37 H 9.141966 8.403246 9.278433 5.631150 6.814888 38 H 11.035691 9.149075 10.906091 7.020054 8.938929 39 H 9.429238 7.385658 9.487446 5.010178 8.078581 40 H 7.113770 6.459128 7.565687 2.740063 5.624272 41 H 3.368893 5.262551 4.235245 3.170662 4.520358 42 H 3.389605 7.961239 4.837395 6.929718 6.060476 43 H 2.135752 7.984434 4.096578 6.552621 4.572645 44 H 2.806448 5.153990 2.676936 3.641785 2.557003 45 H 4.104402 4.599009 3.786431 2.555022 3.024790 46 H 4.246082 7.405778 6.244991 2.639544 3.062179 47 H 4.424391 8.587174 6.821981 3.871034 2.512283 48 H 3.062543 7.870452 5.725231 3.737053 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305447 0.000000 38 H 4.707940 2.456669 0.000000 39 H 6.301643 4.959088 4.305484 0.000000 40 H 4.763462 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801730 10.082865 7.316236 5.416220 42 H 11.087530 12.242329 13.914834 11.558812 9.475818 43 H 9.723428 11.167133 13.133757 11.532061 9.223428 44 H 6.023913 7.103735 9.055113 8.290321 6.096518 45 H 4.826086 5.525921 7.338678 6.660618 4.587083 46 H 5.803137 6.868292 8.444928 6.372335 4.036998 47 H 5.371093 6.958213 8.858575 7.544103 5.157631 48 H 6.700426 8.105739 9.917376 8.081602 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986091 4.529428 0.000000 45 H 4.562599 7.194342 6.082804 1.772396 0.000000 46 H 3.490517 6.393221 6.056348 4.762133 4.403988 47 H 4.891512 6.870271 5.982079 4.903905 4.822648 48 H 3.550610 5.129077 4.542018 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602815830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000025 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2303 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000098 0.000000630 0.000000144 2 9 0.000000275 0.000001073 0.000000650 3 9 -0.000000341 0.000000506 -0.000000042 4 8 -0.000000172 0.000000027 -0.000000119 5 7 0.000000667 0.000000147 0.000000274 6 7 0.000000869 -0.000000763 0.000000365 7 7 0.000000589 -0.000000442 0.000000479 8 7 -0.000000326 0.000000103 -0.000000132 9 7 -0.000000435 -0.000002042 -0.000001105 10 6 0.000000810 -0.000000728 0.000000420 11 6 0.000000935 0.000000047 0.000000435 12 6 0.000000343 0.000000056 0.000000440 13 6 0.000000123 0.000000285 0.000000146 14 6 -0.000000157 0.000000650 0.000000175 15 6 -0.000000510 0.000000728 -0.000000119 16 6 0.000000074 0.000000392 -0.000000014 17 6 -0.000000024 0.000000186 0.000000031 18 6 -0.000000147 -0.000000234 -0.000000097 19 6 -0.000000488 -0.000001685 -0.000001028 20 6 -0.000000214 -0.000000532 -0.000000271 21 6 -0.000000065 -0.000000721 -0.000000397 22 6 -0.000000019 -0.000001140 -0.000000586 23 6 -0.000000395 -0.000001276 -0.000000742 24 6 -0.000000480 -0.000001149 -0.000000710 25 6 -0.000000328 -0.000000798 -0.000000516 26 6 0.000000032 0.000000585 0.000000225 27 6 -0.000000161 0.000000454 0.000000039 28 6 -0.000000121 0.000000583 0.000000198 29 6 -0.000000053 0.000001005 0.000000341 30 6 0.000000138 0.000001140 0.000000473 31 6 0.000000231 0.000000882 0.000000518 32 1 0.000000896 -0.000001025 0.000000265 33 1 0.000000862 0.000000180 0.000000772 34 1 -0.000000195 -0.000000073 -0.000000158 35 1 -0.000000022 0.000000859 0.000000333 36 1 0.000000007 0.000000115 0.000000066 37 1 0.000000040 -0.000000529 -0.000000189 38 1 -0.000000048 -0.000001238 -0.000000548 39 1 -0.000000607 -0.000001308 -0.000000910 40 1 -0.000000504 -0.000000613 -0.000000595 41 1 -0.000000255 0.000000166 -0.000000148 42 1 -0.000000043 0.000001139 0.000000403 43 1 0.000000237 0.000001402 0.000000725 44 1 0.000000585 0.000000426 0.000000539 45 1 0.000000456 0.000000035 0.000000397 46 1 -0.000000704 0.000000539 -0.000000301 47 1 -0.000000687 0.000000977 -0.000000114 48 1 -0.000000569 0.000000979 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 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 0.000000269 RMS 0.000000060 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= -2.55D-11 DEPred=-2.57D-11 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-7.23839396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Quartic linear search produced a step of -0.23986. Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 -0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 -0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 -0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 0.00000 1.89654 A37 1.89612 -0.00000 -0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 -0.00000 -0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 -0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 -0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 -0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 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 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A54 2.09002 0.00000 -0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 -0.00000 0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 -0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 -0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 -0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 -0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 -0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 -0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 -0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 -0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10849 -0.00000 -0.00000 -0.00000 -0.00000 -3.10849 D13 0.04392 -0.00000 -0.00000 0.00000 -0.00000 0.04392 D14 -1.56082 0.00000 0.00000 -0.00000 0.00000 -1.56082 D15 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 D16 0.53666 0.00000 0.00000 -0.00000 0.00000 0.53666 D17 1.54075 0.00000 0.00001 -0.00000 0.00000 1.54075 D18 -0.60482 0.00000 0.00001 -0.00000 0.00000 -0.60482 D19 -2.64495 0.00000 0.00001 -0.00000 0.00000 -2.64495 D20 -0.00087 -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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D26 -0.00817 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D27 -3.12468 -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 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.036913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964488 7.976609 6.695390 2 9 0 -1.994765 10.815133 2.800208 3 9 0 2.386989 9.360144 -0.036061 4 8 0 1.081035 8.426396 4.479608 5 7 0 1.111826 11.204074 5.090520 6 7 0 2.122450 10.931594 5.940791 7 7 0 2.691269 12.623058 4.552816 8 7 0 -0.489715 7.380874 6.490455 9 7 0 3.765526 4.212397 11.970405 10 6 0 3.042679 11.807291 5.578980 11 6 0 1.467975 12.209504 4.271973 12 6 0 -0.110353 10.433931 5.116186 13 6 0 -0.055258 9.193684 4.184243 14 6 0 -1.352898 8.342844 4.379037 15 6 0 -1.366132 7.118938 3.456153 16 6 0 -1.476022 7.894197 5.808476 17 6 0 -2.183963 7.277356 8.050516 18 6 0 -0.864690 7.031800 7.769188 19 6 0 2.980428 4.692464 11.260117 20 6 0 0.122880 6.437200 8.679386 21 6 0 -0.115398 6.360274 10.059253 22 6 0 0.815451 5.786635 10.908691 23 6 0 2.015182 5.282161 10.387290 24 6 0 2.268716 5.360227 9.011606 25 6 0 1.328082 5.933229 8.170888 26 6 0 0.068975 9.646647 2.734862 27 6 0 1.185373 9.289433 1.978295 28 6 0 1.299915 9.719916 0.665790 29 6 0 0.336109 10.505727 0.054412 30 6 0 -0.782378 10.869070 0.796876 31 6 0 -0.895021 10.438603 2.108454 32 1 0 4.000058 11.862242 6.079892 33 1 0 0.813350 12.605995 3.508314 34 1 0 0.898008 7.979859 5.329452 35 1 0 -2.211515 8.977303 4.142471 36 1 0 -2.733959 7.070002 8.957309 37 1 0 -1.029303 6.766921 10.479604 38 1 0 0.623717 5.734091 11.974933 39 1 0 3.197120 4.969628 8.608870 40 1 0 1.518953 5.987369 7.104962 41 1 0 1.958299 8.675423 2.423411 42 1 0 0.459677 10.823441 -0.974745 43 1 0 -1.569169 11.481952 0.371104 44 1 0 -0.941527 11.084428 4.839186 45 1 0 -0.251355 10.109633 6.148700 46 1 0 -0.485236 6.498886 3.638139 47 1 0 -2.260587 6.517143 3.635749 48 1 0 -1.365668 7.427281 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916302 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441367 3.879138 5.595351 2.844232 0.000000 6 N 5.931129 5.179602 6.185644 3.081496 1.348542 7 N 7.626775 5.319694 5.638882 4.495574 2.190270 8 N 2.553703 5.260916 7.401916 2.757513 4.375113 9 N 9.342813 12.683437 13.136015 9.004239 10.161618 10 C 7.211556 5.837961 6.160125 4.060432 2.081023 11 C 6.590681 4.012596 5.246198 3.808509 1.344526 12 C 4.083920 3.009996 5.825408 2.419676 1.444818 13 C 4.031222 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874926 2.437443 3.842878 15 C 3.712546 3.806219 5.595041 2.957285 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262359 17 C 1.713050 6.333829 9.519681 4.973117 5.919706 18 C 2.540642 6.346766 8.770206 4.068425 5.337579 19 C 8.183175 11.567613 12.236954 7.970272 9.162787 20 C 3.979681 7.629905 9.467249 4.744796 6.048228 21 C 4.695255 8.721899 10.824810 6.068999 7.046757 22 C 6.069253 9.946386 11.620124 6.954997 7.955350 23 C 6.759237 10.210645 11.198858 6.757185 7.996304 24 C 6.292594 9.301330 9.893108 5.599195 7.131890 25 C 4.977816 7.982387 8.956508 4.461218 6.108784 26 C 5.260866 2.372478 3.623988 2.357418 3.010356 27 C 6.418398 3.621682 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835367 3.614983 2.350884 4.945795 5.143132 30 C 6.922457 2.342249 3.607704 4.795986 4.704850 31 C 5.602151 1.352677 4.066154 3.684582 3.675065 32 H 7.998867 6.913079 6.802012 4.783998 3.123128 33 H 6.772054 3.405012 5.057122 4.299315 2.134911 34 H 4.096910 4.775353 5.736810 0.977307 3.240119 35 H 2.843546 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244467 10.599508 6.036869 6.843440 37 H 4.419113 8.734601 11.356718 6.573228 7.301711 38 H 6.765920 10.809672 12.669703 7.977314 8.806481 39 H 7.118198 9.739926 9.729736 5.786006 7.456243 40 H 4.921998 7.361007 7.945017 3.610140 5.606937 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869065 4.502735 2.595553 5.990148 6.112088 43 H 7.364166 2.554668 4.507664 5.765397 5.434872 44 H 4.146854 2.310684 6.149814 3.359343 2.072135 45 H 3.494245 3.840522 6.765638 2.719267 2.043479 46 H 4.204419 4.648741 5.471400 2.622321 5.176757 47 H 3.462214 4.386514 6.569993 3.940023 5.954565 48 H 4.608830 3.468037 4.877593 3.358114 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442201 6.430677 0.000000 9 N 9.176250 11.265606 7.627330 0.000000 10 C 1.320823 1.357194 5.736006 9.952650 0.000000 11 C 2.201441 1.321495 5.663028 11.335710 2.085602 12 C 2.431676 3.599826 3.369524 10.035449 3.470145 13 C 3.293661 4.409066 2.965409 10.001797 4.286426 14 C 4.606381 5.891157 2.475592 10.044288 5.723928 15 C 5.734107 6.925353 3.169181 10.357335 6.776774 16 C 4.710869 6.426906 1.304377 8.888130 5.981942 17 C 6.029062 8.036064 2.305424 7.756025 7.344834 18 C 5.241606 7.365600 1.377540 6.858436 6.547507 19 C 8.243671 10.390660 6.482215 1.162477 9.104941 20 C 5.630076 7.867022 2.461140 5.389752 6.853876 21 C 6.547264 8.798903 3.730690 4.829850 7.727632 22 C 7.270412 9.521162 4.875024 3.508333 8.343540 23 C 7.190199 9.401434 5.085708 2.591207 8.170246 24 C 6.363288 8.532765 4.248312 3.508910 7.344833 25 C 5.530643 7.726742 2.867737 4.831016 6.645482 26 C 4.018187 4.363532 4.421577 11.335379 4.647613 27 C 4.390464 4.473135 5.177655 11.501120 4.770128 28 C 5.474519 5.047085 6.526915 12.814301 5.615495 29 C 6.166184 5.501410 7.202038 13.905315 6.288119 30 C 5.907774 5.408307 6.683563 13.778334 6.195146 31 C 4.902548 4.858830 5.358724 12.559635 5.424328 32 H 2.100207 2.150286 6.356830 9.657809 1.081900 33 H 3.230217 2.148920 6.155732 12.279039 3.145710 34 H 3.253572 5.037683 1.905909 8.155898 4.394441 35 H 5.082957 6.123496 3.320574 10.941019 6.138317 36 H 6.898984 8.925755 3.349423 7.712844 8.199059 37 H 6.919456 9.124901 4.072026 5.633690 8.124191 38 H 8.103772 10.335398 5.833620 3.490922 9.145674 39 H 6.619562 8.676546 4.888204 3.492335 7.480490 40 H 5.115160 7.205563 2.520758 5.645366 6.206597 41 H 4.182011 4.544825 4.920314 10.692510 4.576253 42 H 7.113448 6.226761 8.275375 14.906758 7.112747 43 H 6.704651 6.077843 7.445168 14.691807 6.963976 44 H 3.259577 3.955578 4.080090 10.965192 4.116275 45 H 2.520673 4.186071 2.760387 9.208961 3.749304 46 H 5.634814 6.959332 2.985570 9.629313 6.662747 47 H 6.634124 7.914802 3.468626 10.540037 7.738633 48 H 6.076933 6.932235 4.175814 11.318472 6.976698 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541644 1.563888 0.000000 15 C 5.883162 3.914316 2.559898 1.532918 0.000000 16 C 5.445166 2.965564 2.519002 1.503242 2.479219 17 C 7.206950 4.782690 4.811628 3.912248 4.669273 18 C 6.669367 4.379719 4.263890 3.667466 4.342961 19 C 10.374371 8.959088 8.918765 8.913599 9.256469 20 C 7.386072 5.359538 5.276007 4.929746 5.473946 21 C 8.379330 6.405359 6.522850 6.142218 6.763197 22 C 9.258783 7.483822 7.588434 7.339777 7.878747 23 C 9.256599 7.670931 7.620009 7.537297 7.927654 24 C 8.367670 6.824715 6.587844 6.593389 6.867914 25 C 7.390043 5.626422 5.332686 5.231829 5.558186 26 C 3.299719 2.514494 1.523586 2.534747 2.994847 27 C 3.723927 3.582616 2.532694 3.619726 3.661324 28 C 4.385298 4.722784 3.806957 4.766754 4.653925 29 C 4.687408 5.081933 4.350877 5.121835 5.093114 30 C 4.351683 4.392881 3.848360 4.420316 4.634223 31 C 3.660690 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211552 6.628214 7.627512 33 H 1.081162 2.855930 3.585418 4.860581 5.904291 34 H 4.396933 2.661718 1.921872 2.470147 3.062151 35 H 4.899238 2.735830 2.167489 1.093492 2.153886 36 H 8.125460 5.740519 5.870913 4.948538 5.668867 37 H 8.625125 6.561835 6.816855 6.309133 7.040329 38 H 10.098482 8.346842 8.551295 8.271048 8.857026 39 H 8.614780 7.279892 6.928055 7.069139 7.210637 40 H 6.836914 5.136320 4.614022 4.607218 4.787272 41 H 4.018374 3.823965 2.724617 3.859937 3.813273 42 H 5.519591 6.129934 5.434742 6.172663 6.057209 43 H 4.997034 5.073686 4.697672 5.095518 5.347396 44 H 2.719049 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732516 4.175738 46 H 6.068602 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511153 2.170152 1.092914 48 H 5.862959 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240629 5.749226 10.281073 6.755799 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122605 8.522774 7.897451 11.846483 8.739528 29 C 6.573672 8.983920 8.545634 12.897840 9.538792 30 C 5.869169 8.214630 7.958929 12.719614 9.088175 31 C 4.527883 6.852952 6.606901 11.479989 7.760444 32 H 6.768050 7.946487 7.060642 8.903937 7.156882 33 H 5.721276 7.616421 7.214049 11.287632 8.079032 34 H 2.423391 4.170880 3.155666 7.093393 3.768643 35 H 2.118877 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603774 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779781 4.033575 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746594 6.893158 42 H 7.638028 10.050815 9.622206 13.915276 10.609183 43 H 6.515034 8.776672 8.662089 13.614940 9.866108 44 H 3.376800 5.133233 5.001461 9.872552 6.121831 45 H 2.554156 3.920928 3.532027 8.118911 4.475621 46 H 2.763858 4.791738 4.182529 8.565543 5.078167 47 H 2.689342 4.480397 4.393031 9.430200 5.579030 48 H 3.434342 5.703699 5.399235 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030003 9.070193 9.021980 7.912634 6.702627 27 C 8.693323 9.599917 9.351899 8.128946 7.045047 28 C 10.076083 10.982824 10.710408 9.465627 8.406324 29 C 10.839072 11.845462 11.699286 10.509161 9.368508 30 C 10.323068 11.429480 11.446219 10.350764 9.120999 31 C 8.969715 10.100034 10.178276 9.135242 7.873607 32 H 7.940022 8.388803 8.111158 7.339529 6.831172 33 H 9.098703 10.063262 10.119449 9.214415 8.156614 34 H 5.101084 5.995411 5.840152 4.722242 3.528090 35 H 6.800798 8.069983 8.397429 7.540835 6.166302 36 H 2.928285 4.248910 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244163 9.036104 8.656838 7.381815 6.399242 42 H 11.916361 12.911701 12.736609 11.525906 10.407252 43 H 11.054649 12.213263 12.312959 11.263354 10.000951 44 H 7.088668 8.245755 8.555109 7.776967 6.541117 45 H 5.419281 6.517968 6.812292 6.091292 4.901654 46 H 6.433249 7.420243 7.299558 6.144505 4.914662 47 H 6.774056 7.930406 8.086450 7.124105 5.812658 48 H 7.825996 8.928266 8.927696 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617073 5.600437 6.418164 7.181300 7.195022 33 H 3.148025 3.671367 4.079967 4.070421 3.593766 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996891 5.053582 4.100514 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335470 9.140028 10.509822 11.159195 10.518736 38 H 10.049615 10.624909 12.010027 12.843288 12.381199 39 H 8.134111 8.165315 9.447599 10.583597 10.567264 40 H 5.881371 6.107178 7.445993 8.457241 8.301752 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986112 4.051170 45 H 3.459950 4.486556 5.711445 6.135336 5.431459 46 H 3.321364 3.651461 4.732510 5.438059 5.221071 47 H 4.004029 4.723069 5.635209 5.956308 5.402182 48 H 2.662846 3.187461 3.923793 4.232183 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462265 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431163 5.025810 4.972408 0.000000 35 H 2.829448 7.117592 4.766483 3.474616 0.000000 36 H 7.850859 8.751690 8.539447 5.213479 5.205134 37 H 9.141960 8.403227 9.278417 5.631146 6.814886 38 H 11.035688 9.149067 10.906083 7.020052 8.938928 39 H 9.429248 7.385700 9.487472 5.010188 8.078583 40 H 7.113779 6.459163 7.565709 2.740077 5.624273 41 H 3.368893 5.262552 4.235247 3.170663 4.520359 42 H 3.389605 7.961238 4.837396 6.929718 6.060477 43 H 2.135752 7.984433 4.096579 6.552620 4.572645 44 H 2.806448 5.153989 2.676934 3.641785 2.557001 45 H 4.104402 4.599009 3.786430 2.555022 3.024790 46 H 4.246084 7.405782 6.244994 2.639543 3.062179 47 H 4.424392 8.587176 6.821982 3.871032 2.512282 48 H 3.062546 7.870456 5.725234 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305448 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801727 10.082863 7.316249 5.416233 42 H 11.087529 12.242324 13.914832 11.558823 9.475828 43 H 9.723423 11.167128 13.133755 11.532071 9.223436 44 H 6.023899 7.103723 9.055108 8.290337 6.096533 45 H 4.826071 5.525907 7.338672 6.660635 4.587100 46 H 5.803145 6.868296 8.444929 6.372326 4.036989 47 H 5.371102 6.958218 8.858576 7.544090 5.157618 48 H 6.700431 8.105741 9.917376 8.081597 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986090 4.529428 0.000000 45 H 4.562598 7.194341 6.082804 1.772396 0.000000 46 H 3.490522 6.393225 6.056350 4.762133 4.403987 47 H 4.891517 6.870276 5.982081 4.903904 4.822646 48 H 3.550615 5.129082 4.542021 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601865997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2288 2087. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000036 0.000000621 0.000000245 2 9 0.000000318 0.000001073 0.000000641 3 9 -0.000000316 0.000000482 -0.000000049 4 8 -0.000000151 -0.000000005 -0.000000091 5 7 0.000000639 -0.000000251 0.000000447 6 7 0.000000584 -0.000000505 0.000000142 7 7 0.000001039 -0.000000362 0.000000502 8 7 -0.000000154 0.000000036 -0.000000118 9 7 -0.000000403 -0.000002062 -0.000001076 10 6 0.000000829 -0.000000713 0.000000350 11 6 0.000000734 -0.000000087 0.000000666 12 6 0.000000463 0.000000248 0.000000417 13 6 0.000000079 0.000000339 0.000000188 14 6 -0.000000181 0.000000610 0.000000109 15 6 -0.000000522 0.000000812 -0.000000082 16 6 -0.000000105 0.000000396 0.000000098 17 6 -0.000000108 0.000000096 -0.000000019 18 6 -0.000000146 -0.000000067 -0.000000199 19 6 -0.000000576 -0.000001606 -0.000001120 20 6 -0.000000217 -0.000000550 -0.000000366 21 6 -0.000000078 -0.000000669 -0.000000296 22 6 -0.000000048 -0.000001187 -0.000000565 23 6 -0.000000278 -0.000001346 -0.000000683 24 6 -0.000000442 -0.000001127 -0.000000649 25 6 -0.000000373 -0.000000825 -0.000000595 26 6 0.000000013 0.000000561 0.000000237 27 6 -0.000000143 0.000000425 0.000000062 28 6 -0.000000168 0.000000640 0.000000118 29 6 -0.000000029 0.000000983 0.000000365 30 6 0.000000135 0.000001129 0.000000543 31 6 0.000000155 0.000000904 0.000000449 32 1 0.000000900 -0.000001021 0.000000249 33 1 0.000000820 0.000000242 0.000000674 34 1 -0.000000134 -0.000000148 -0.000000145 35 1 -0.000000031 0.000000846 0.000000307 36 1 -0.000000027 0.000000104 0.000000020 37 1 0.000000042 -0.000000569 -0.000000196 38 1 -0.000000081 -0.000001254 -0.000000560 39 1 -0.000000600 -0.000001266 -0.000000924 40 1 -0.000000477 -0.000000570 -0.000000578 41 1 -0.000000254 0.000000141 -0.000000127 42 1 -0.000000045 0.000001138 0.000000406 43 1 0.000000249 0.000001401 0.000000724 44 1 0.000000562 0.000000397 0.000000582 45 1 0.000000468 0.000000074 0.000000335 46 1 -0.000000671 0.000000529 -0.000000279 47 1 -0.000000676 0.000000979 -0.000000121 48 1 -0.000000560 0.000000981 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 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 0.000000207 RMS 0.000000029 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -4.55D-13 DEPred=-1.04D-11 R= 4.39D-02 Trust test= 4.39D-02 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.09641809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 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-0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.001083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964492 7.976596 6.695385 2 9 0 -1.994762 10.815138 2.800213 3 9 0 2.386988 9.360143 -0.036061 4 8 0 1.081035 8.426393 4.479608 5 7 0 1.111828 11.204074 5.090519 6 7 0 2.122459 10.931589 5.940779 7 7 0 2.691265 12.623064 4.552813 8 7 0 -0.489716 7.380874 6.490456 9 7 0 3.765526 4.212407 11.970410 10 6 0 3.042684 11.807290 5.578967 11 6 0 1.467968 12.209511 4.271977 12 6 0 -0.110350 10.433929 5.116189 13 6 0 -0.055257 9.193683 4.184244 14 6 0 -1.352898 8.342844 4.379037 15 6 0 -1.366132 7.118939 3.456151 16 6 0 -1.476023 7.894195 5.808475 17 6 0 -2.183968 7.277341 8.050510 18 6 0 -0.864692 7.031795 7.769186 19 6 0 2.980427 4.692472 11.260121 20 6 0 0.122878 6.437198 8.679385 21 6 0 -0.115397 6.360282 10.059253 22 6 0 0.815453 5.786645 10.908693 23 6 0 2.015181 5.282165 10.387292 24 6 0 2.268712 5.360221 9.011607 25 6 0 1.328078 5.933220 8.170888 26 6 0 0.068976 9.646648 2.734864 27 6 0 1.185373 9.289433 1.978296 28 6 0 1.299915 9.719917 0.665792 29 6 0 0.336110 10.505730 0.054415 30 6 0 -0.782376 10.869075 0.796880 31 6 0 -0.895019 10.438606 2.108457 32 1 0 4.000067 11.862238 6.079872 33 1 0 0.813336 12.606006 3.508327 34 1 0 0.898008 7.979856 5.329453 35 1 0 -2.211514 8.977304 4.142470 36 1 0 -2.733965 7.069980 8.957301 37 1 0 -1.029299 6.766936 10.479603 38 1 0 0.623722 5.734110 11.974936 39 1 0 3.197114 4.969617 8.608871 40 1 0 1.518946 5.987353 7.104960 41 1 0 1.958298 8.675421 2.423411 42 1 0 0.459678 10.823445 -0.974742 43 1 0 -1.569165 11.481959 0.371109 44 1 0 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6.333832 9.519681 4.973118 5.919716 18 C 2.540641 6.346766 8.770205 4.068425 5.337583 19 C 8.183175 11.567609 12.236954 7.970270 9.162784 20 C 3.979681 7.629903 9.467248 4.744796 6.048229 21 C 4.695255 8.721893 10.824807 6.068995 7.046752 22 C 6.069253 9.946381 11.620122 6.954993 7.955344 23 C 6.759236 10.210642 11.198858 6.757184 7.996302 24 C 6.292593 9.301330 9.893111 5.599196 7.131894 25 C 4.977816 7.982389 8.956511 4.461220 6.108791 26 C 5.260868 2.372478 3.623988 2.357418 3.010353 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143128 30 C 6.922458 2.342249 3.607705 4.795986 4.704845 31 C 5.602153 1.352677 4.066154 3.684582 3.675060 32 H 7.998885 6.913071 6.801995 4.783997 3.123128 33 H 6.772057 3.405003 5.057142 4.299327 2.134911 34 H 4.096912 4.775353 5.736810 0.977307 3.240121 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036871 6.843453 37 H 4.419113 8.734592 11.356713 6.573222 7.301701 38 H 6.765921 10.809665 12.669699 7.977309 8.806472 39 H 7.118198 9.739928 9.729741 5.786009 7.456250 40 H 4.921997 7.361012 7.945023 3.610146 5.606950 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364168 2.554668 4.507664 5.765397 5.434867 44 H 4.146859 2.310684 6.149817 3.359343 2.072134 45 H 3.494259 3.840524 6.765637 2.719266 2.043480 46 H 4.204414 4.648743 5.471398 2.622319 5.176756 47 H 3.462207 4.386517 6.569988 3.940022 5.954566 48 H 4.608827 3.468040 4.877588 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430680 0.000000 9 N 9.176247 11.265608 7.627330 0.000000 10 C 1.320823 1.357194 5.736010 9.952652 0.000000 11 C 2.201441 1.321495 5.663029 11.335709 2.085602 12 C 2.431676 3.599826 3.369521 10.035442 3.470145 13 C 3.293657 4.409068 2.965407 10.001793 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734103 6.925354 3.169182 10.357337 6.776772 16 C 4.710875 6.426911 1.304377 8.888129 5.981948 17 C 6.029080 8.036077 2.305424 7.756024 7.344852 18 C 5.241616 7.365608 1.377539 6.858436 6.547518 19 C 8.243669 10.390664 6.482214 1.162477 9.104944 20 C 5.630083 7.867029 2.461140 5.389751 6.853885 21 C 6.547264 8.798902 3.730689 4.829850 7.727634 22 C 7.270410 9.521161 4.875023 3.508333 8.343541 23 C 7.190200 9.401438 5.085708 2.591207 8.170251 24 C 6.363294 8.532777 4.248313 3.508909 7.344844 25 C 5.530652 7.726756 2.867739 4.831016 6.645496 26 C 4.018178 4.363529 4.421576 11.335376 4.647605 27 C 4.390453 4.473136 5.177654 11.501118 4.770119 28 C 5.474506 5.047083 6.526914 12.814300 5.615484 29 C 6.166172 5.501403 7.202037 13.905313 6.288106 30 C 5.907764 5.408298 6.683562 13.778331 6.195134 31 C 4.902540 4.858823 5.358722 12.559631 5.424319 32 H 2.100207 2.150286 6.356835 9.657813 1.081900 33 H 3.230216 2.148920 6.155732 12.279038 3.145710 34 H 3.253571 5.037690 1.905908 8.155896 4.394444 35 H 5.082959 6.123495 3.320574 10.941018 6.138317 36 H 6.899006 8.925770 3.349423 7.712842 8.199080 37 H 6.919453 9.124893 4.072023 5.633690 8.124189 38 H 8.103767 10.335392 5.833618 3.490922 9.145671 39 H 6.619570 8.676563 4.888206 3.492334 7.480503 40 H 5.115175 7.205585 2.520762 5.645365 6.206617 41 H 4.182000 4.544830 4.920313 10.692509 4.576246 42 H 7.113435 6.226754 8.275374 14.906756 7.112733 43 H 6.704642 6.077831 7.445167 14.691803 6.963963 44 H 3.259579 3.955577 4.080084 10.965182 4.116276 45 H 2.520676 4.186071 2.760384 9.208951 3.749306 46 H 5.634809 6.959334 2.985571 9.629315 6.662745 47 H 6.634123 7.914803 3.468629 10.540042 7.738632 48 H 6.076927 6.932233 4.175815 11.318474 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445169 2.965565 2.519002 1.503242 2.479219 17 C 7.206958 4.782696 4.811630 3.912248 4.669270 18 C 6.669371 4.379719 4.263889 3.667466 4.342960 19 C 10.374370 8.959081 8.918762 8.913598 9.256471 20 C 7.386075 5.359535 5.276005 4.929746 5.473947 21 C 8.379325 6.405350 6.522845 6.142216 6.763198 22 C 9.258778 7.483813 7.588429 7.339775 7.878749 23 C 9.256600 7.670924 7.620006 7.537296 7.927656 24 C 8.367679 6.824714 6.587844 6.593391 6.867915 25 C 7.390054 5.626423 5.332688 5.231830 5.558186 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582617 2.532694 3.619725 3.661322 28 C 4.385304 4.722785 3.806957 4.766753 4.653923 29 C 4.687409 5.081933 4.350877 5.121834 5.093113 30 C 4.351679 4.392881 3.848360 4.420316 4.634222 31 C 3.660686 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211549 6.628214 7.627509 33 H 1.081162 2.855930 3.585424 4.860582 5.904296 34 H 4.396941 2.661718 1.921872 2.470148 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125471 5.740527 5.870916 4.948538 5.668863 37 H 8.625114 6.561823 6.816847 6.309129 7.040330 38 H 10.098472 8.346830 8.551289 8.271046 8.857029 39 H 8.614793 7.279894 6.928057 7.069142 7.210639 40 H 6.836932 5.136327 4.614028 4.607221 4.787271 41 H 4.018384 3.823966 2.724617 3.859936 3.813270 42 H 5.519591 6.129934 5.434742 6.172662 6.057207 43 H 4.997027 5.073686 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732519 4.175740 46 H 6.068606 4.220158 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798545 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716594 1.401809 26 C 3.860725 6.240630 5.749225 10.281071 6.755798 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214631 7.958929 12.719612 9.088174 31 C 4.527883 6.852954 6.606900 11.479986 7.760443 32 H 6.768057 7.946508 7.060655 8.903943 7.156893 33 H 5.721277 7.616425 7.214051 11.287631 8.079032 34 H 2.423392 4.170882 3.155667 7.093390 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825942 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779784 4.033573 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622205 13.915274 10.609183 43 H 6.515034 8.776673 8.662089 13.614937 9.866107 44 H 3.376798 5.133235 5.001457 9.872542 6.121825 45 H 2.554160 3.920937 3.532028 8.118901 4.475617 46 H 2.763857 4.791733 4.182527 8.565545 5.078167 47 H 2.689342 4.480393 4.393031 9.430205 5.579032 48 H 3.434341 5.703697 5.399234 10.233821 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070189 9.021978 7.912635 6.702629 27 C 8.693319 9.599914 9.351898 8.128948 7.045050 28 C 10.076079 10.982820 10.710407 9.465629 8.406327 29 C 10.839068 11.845458 11.699285 10.509163 9.368510 30 C 10.323063 11.429475 11.446217 10.350765 9.121002 31 C 8.969710 10.100029 10.178274 9.135243 7.873610 32 H 7.940028 8.388808 8.111166 7.339542 6.831188 33 H 9.098695 10.063255 10.119448 9.214423 8.156623 34 H 5.101081 5.995407 5.840150 4.722242 3.528092 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928288 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244160 9.036101 8.656837 7.381818 6.399245 42 H 11.916357 12.911697 12.736608 11.525908 10.407255 43 H 11.054644 12.213258 12.312957 11.263355 10.000953 44 H 7.088656 8.245742 8.555100 7.776964 6.541116 45 H 5.419270 6.517956 6.812283 6.091288 4.901654 46 H 6.433250 7.420245 7.299560 6.144506 4.914662 47 H 6.774061 7.930411 8.086455 7.124107 5.812659 48 H 7.825997 8.928267 8.927697 7.816109 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617063 5.600425 6.418148 7.181283 7.195008 33 H 3.148034 3.671384 4.079984 4.070431 3.593768 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039791 4.996889 5.053580 4.100513 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335463 9.140021 10.509816 11.159188 10.518729 38 H 10.049608 10.624904 12.010022 12.843283 12.381192 39 H 8.134115 8.165319 9.447604 10.583601 10.567268 40 H 5.881377 6.107184 7.445999 8.457247 8.301757 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986115 4.051173 45 H 3.459951 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651460 4.732509 5.438059 5.221072 47 H 4.004028 4.723067 5.635206 5.956306 5.402181 48 H 2.662844 3.187457 3.923789 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025812 4.972417 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850861 8.751716 8.539452 5.213482 5.205135 37 H 9.141952 8.403229 9.278402 5.631140 6.814882 38 H 11.035681 9.149068 10.906071 7.020047 8.938926 39 H 9.429251 7.385716 9.487485 5.010191 8.078586 40 H 7.113784 6.459183 7.565727 2.740084 5.624277 41 H 3.368893 5.262541 4.235266 3.170663 4.520358 42 H 3.389605 7.961220 4.837407 6.929718 6.060475 43 H 2.135752 7.984419 4.096576 6.552621 4.572644 44 H 2.806450 5.153991 2.676930 3.641784 2.557001 45 H 4.104403 4.599011 3.786428 2.555020 3.024795 46 H 4.246085 7.405778 6.245002 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062546 7.870448 5.725238 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305483 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801721 10.082859 7.316254 5.416239 42 H 11.087530 12.242317 13.914826 11.558827 9.475833 43 H 9.723425 11.167119 13.133747 11.532074 9.223442 44 H 6.023904 7.103706 9.055092 8.290337 6.096537 45 H 4.826083 5.525894 7.338658 6.660634 4.587105 46 H 5.803139 6.868297 8.444931 6.372327 4.036987 47 H 5.371096 6.958223 8.858582 7.544091 5.157616 48 H 6.700427 8.105741 9.917378 8.081598 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490519 6.393225 6.056351 4.762131 4.403987 47 H 4.891513 6.870273 5.982081 4.903903 4.822649 48 H 3.550609 5.129079 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601391298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000013 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1362 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2412 2234. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000017 0.000000618 0.000000213 2 9 0.000000303 0.000001059 0.000000648 3 9 -0.000000325 0.000000500 -0.000000040 4 8 -0.000000100 -0.000000024 -0.000000083 5 7 0.000000666 -0.000000091 0.000000359 6 7 0.000000670 -0.000000531 0.000000303 7 7 0.000000895 -0.000000465 0.000000541 8 7 -0.000000252 0.000000052 -0.000000154 9 7 -0.000000490 -0.000002015 -0.000001154 10 6 0.000000833 -0.000000689 0.000000347 11 6 0.000000803 -0.000000024 0.000000536 12 6 0.000000450 0.000000135 0.000000422 13 6 -0.000000011 0.000000312 0.000000140 14 6 -0.000000128 0.000000689 0.000000134 15 6 -0.000000535 0.000000757 -0.000000091 16 6 -0.000000039 0.000000294 0.000000039 17 6 -0.000000055 0.000000153 0.000000051 18 6 -0.000000148 -0.000000140 -0.000000154 19 6 -0.000000245 -0.000001808 -0.000000809 20 6 -0.000000210 -0.000000531 -0.000000346 21 6 -0.000000103 -0.000000719 -0.000000367 22 6 -0.000000244 -0.000001064 -0.000000541 23 6 -0.000000359 -0.000001300 -0.000000795 24 6 -0.000000452 -0.000001122 -0.000000844 25 6 -0.000000399 -0.000000726 -0.000000569 26 6 0.000000013 0.000000574 0.000000240 27 6 -0.000000140 0.000000424 0.000000058 28 6 -0.000000152 0.000000618 0.000000132 29 6 -0.000000035 0.000000991 0.000000357 30 6 0.000000140 0.000001118 0.000000518 31 6 0.000000169 0.000000915 0.000000483 32 1 0.000000879 -0.000001019 0.000000261 33 1 0.000000824 0.000000234 0.000000684 34 1 -0.000000156 -0.000000095 -0.000000161 35 1 -0.000000023 0.000000871 0.000000328 36 1 -0.000000018 0.000000142 0.000000040 37 1 0.000000047 -0.000000570 -0.000000185 38 1 -0.000000067 -0.000001264 -0.000000513 39 1 -0.000000566 -0.000001298 -0.000000927 40 1 -0.000000472 -0.000000597 -0.000000575 41 1 -0.000000245 0.000000156 -0.000000131 42 1 -0.000000047 0.000001140 0.000000409 43 1 0.000000244 0.000001396 0.000000722 44 1 0.000000586 0.000000449 0.000000553 45 1 0.000000447 -0.000000006 0.000000360 46 1 -0.000000692 0.000000538 -0.000000292 47 1 -0.000000679 0.000000983 -0.000000113 48 1 -0.000000565 0.000000980 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 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 0.000000165 RMS 0.000000024 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= 3.59D-11 DEPred=-3.00D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-8.84883759D-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= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 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2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 -0.00000 0.00000 0.00000 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-0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.983582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964485 7.976613 6.695392 2 9 0 -1.994765 10.815129 2.800206 3 9 0 2.386995 9.360145 -0.036057 4 8 0 1.081037 8.426399 4.479611 5 7 0 1.111822 11.204081 5.090517 6 7 0 2.122451 10.931602 5.940781 7 7 0 2.691256 12.623076 4.552813 8 7 0 -0.489714 7.380874 6.490457 9 7 0 3.765520 4.212381 11.970402 10 6 0 3.042674 11.807305 5.578970 11 6 0 1.467962 12.209517 4.271973 12 6 0 -0.110354 10.433933 5.116186 13 6 0 -0.055257 9.193685 4.184244 14 6 0 -1.352896 8.342843 4.379038 15 6 0 -1.366126 7.118936 3.456156 16 6 0 -1.476020 7.894198 5.808477 17 6 0 -2.183962 7.277358 8.050517 18 6 0 -0.864688 7.031801 7.769189 19 6 0 2.980423 4.692451 11.260115 20 6 0 0.122880 6.437199 8.679386 21 6 0 -0.115392 6.360285 10.059255 22 6 0 0.815456 5.786642 10.908692 23 6 0 2.015179 5.282152 10.387289 24 6 0 2.268707 5.360206 9.011603 25 6 0 1.328075 5.933211 8.170886 26 6 0 0.068977 9.646647 2.734863 27 6 0 1.185377 9.289435 1.978298 28 6 0 1.299919 9.719916 0.665793 29 6 0 0.336113 10.505724 0.054412 30 6 0 -0.782376 10.869066 0.796875 31 6 0 -0.895019 10.438600 2.108453 32 1 0 4.000055 11.862259 6.079879 33 1 0 0.813331 12.606008 3.508320 34 1 0 0.898010 7.979861 5.329455 35 1 0 -2.211513 8.977301 4.142469 36 1 0 -2.733957 7.070004 8.957311 37 1 0 -1.029289 6.766946 10.479608 38 1 0 0.623728 5.734109 11.974936 39 1 0 3.197104 4.969594 8.608864 40 1 0 1.518940 5.987342 7.104958 41 1 0 1.958304 8.675427 2.423415 42 1 0 0.459681 10.823437 -0.974744 43 1 0 -1.569168 11.481945 0.371101 44 1 0 -0.941530 11.084427 4.839186 45 1 0 -0.251354 10.109636 6.148700 46 1 0 -0.485230 6.498885 3.638145 47 1 0 -2.260581 6.517141 3.635750 48 1 0 -1.365660 7.427277 2.407815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916300 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441365 3.879135 5.595348 2.844234 0.000000 6 N 5.931131 5.179599 6.185633 3.081493 1.348542 7 N 7.626773 5.319689 5.638884 4.495582 2.190270 8 N 2.553703 5.260916 7.401915 2.757513 4.375118 9 N 9.342813 12.683441 13.136014 9.004240 10.161634 10 C 7.211558 5.837957 6.160116 4.060435 2.081023 11 C 6.590677 4.012591 5.246205 3.808518 1.344526 12 C 4.083917 3.009996 5.825408 2.419677 1.444818 13 C 4.031221 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002816 5.874926 2.437443 3.842879 15 C 3.712548 3.806219 5.595042 2.957284 5.049730 16 C 1.734629 4.225001 7.157546 2.930472 4.262360 17 C 1.713050 6.333829 9.519681 4.973116 5.919708 18 C 2.540641 6.346766 8.770205 4.068424 5.337584 19 C 8.183175 11.567616 12.236953 7.970273 9.162801 20 C 3.979681 7.629906 9.467248 4.744796 6.048236 21 C 4.695256 8.721896 10.824806 6.068994 7.046756 22 C 6.069253 9.946385 11.620120 6.954993 7.955353 23 C 6.759237 10.210647 11.198858 6.757186 7.996317 24 C 6.292593 9.301335 9.893111 5.599200 7.131912 25 C 4.977815 7.982393 8.956512 4.461224 6.108805 26 C 5.260865 2.372478 3.623988 2.357417 3.010354 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143129 30 C 6.922456 2.342249 3.607704 4.795986 4.704847 31 C 5.602149 1.352677 4.066154 3.684582 3.675062 32 H 7.998870 6.913075 6.802000 4.784000 3.123128 33 H 6.772047 3.405007 5.057138 4.299326 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240124 35 H 2.843547 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244467 10.599507 6.036868 6.843442 37 H 4.419114 8.734595 11.356711 6.573220 7.301700 38 H 6.765921 10.809669 12.669697 7.977309 8.806478 39 H 7.118197 9.739933 9.729742 5.786015 7.456272 40 H 4.921996 7.361015 7.945025 3.610153 5.606967 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364165 2.554668 4.507664 5.765397 5.434869 44 H 4.146849 2.310684 6.149814 3.359343 2.072134 45 H 3.494244 3.840523 6.765637 2.719266 2.043480 46 H 4.204420 4.648742 5.471403 2.622321 5.176758 47 H 3.462218 4.386513 6.569993 3.940023 5.954566 48 H 4.608832 3.468038 4.877592 3.358111 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430685 0.000000 9 N 9.176270 11.265632 7.627330 0.000000 10 C 1.320823 1.357194 5.736015 9.952677 0.000000 11 C 2.201441 1.321495 5.663034 11.335730 2.085602 12 C 2.431676 3.599826 3.369527 10.035457 3.470145 13 C 3.293658 4.409069 2.965410 10.001799 4.286425 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734105 6.925356 3.169178 10.357328 6.776774 16 C 4.710873 6.426909 1.304377 8.888129 5.981946 17 C 6.029069 8.036067 2.305424 7.756024 7.344841 18 C 5.241615 7.365607 1.377539 6.858436 6.547517 19 C 8.243690 10.390684 6.482215 1.162477 9.104967 20 C 5.630089 7.867035 2.461140 5.389752 6.853891 21 C 6.547267 8.798905 3.730689 4.829850 7.727636 22 C 7.270418 9.521169 4.875023 3.508333 8.343549 23 C 7.190217 9.401455 5.085707 2.591207 8.170269 24 C 6.363316 8.532798 4.248313 3.508909 7.344867 25 C 5.530670 7.726772 2.867739 4.831016 6.645514 26 C 4.018181 4.363532 4.421578 11.335381 4.647608 27 C 4.390455 4.473137 5.177655 11.501120 4.770122 28 C 5.474508 5.047085 6.526915 12.814301 5.615487 29 C 6.166175 5.501407 7.202038 13.905316 6.288110 30 C 5.907767 5.408303 6.683563 13.778335 6.195139 31 C 4.902542 4.858827 5.358724 12.559637 5.424322 32 H 2.100207 2.150286 6.356840 9.657841 1.081900 33 H 3.230217 2.148920 6.155737 12.279056 3.145710 34 H 3.253575 5.037693 1.905908 8.155899 4.394448 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898992 8.925757 3.349423 7.712842 8.199065 37 H 6.919449 9.124889 4.072023 5.633690 8.124183 38 H 8.103773 10.335398 5.833619 3.490922 9.145676 39 H 6.619599 8.676591 4.888205 3.492335 7.480535 40 H 5.115197 7.205604 2.520760 5.645366 6.206640 41 H 4.182001 4.544830 4.920314 10.692510 4.576248 42 H 7.113438 6.226758 8.275374 14.906758 7.112737 43 H 6.704645 6.077836 7.445168 14.691809 6.963968 44 H 3.259578 3.955576 4.080091 10.965199 4.116275 45 H 2.520676 4.186071 2.760391 9.208968 3.749306 46 H 5.634812 6.959338 2.985566 9.629303 6.662749 47 H 6.634124 7.914804 3.468624 10.540030 7.738634 48 H 6.076928 6.932236 4.175811 11.318465 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541644 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965563 2.519002 1.503242 2.479219 17 C 7.206950 4.782689 4.811628 3.912248 4.669273 18 C 6.669372 4.379721 4.263890 3.667465 4.342959 19 C 10.374389 8.959095 8.918767 8.913598 9.256463 20 C 7.386081 5.359542 5.276007 4.929746 5.473942 21 C 8.379329 6.405355 6.522846 6.142216 6.763195 22 C 9.258786 7.483821 7.588431 7.339775 7.878744 23 C 9.256615 7.670936 7.620010 7.537296 7.927648 24 C 8.367696 6.824728 6.587849 6.593390 6.867906 25 C 7.390068 5.626435 5.332693 5.231829 5.558178 26 C 3.299722 2.514494 1.523586 2.534746 2.994847 27 C 3.723933 3.582616 2.532694 3.619726 3.661325 28 C 4.385303 4.722784 3.806957 4.766755 4.653926 29 C 4.687410 5.081932 4.350877 5.121835 5.093114 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123684 3.613643 32 H 3.130592 4.456936 5.211551 6.628215 7.627512 33 H 1.081162 2.855930 3.585424 4.860583 5.904296 34 H 4.396943 2.661720 1.921873 2.470147 3.062149 35 H 4.899237 2.735831 2.167489 1.093492 2.153886 36 H 8.125460 5.740519 5.870913 4.948538 5.668868 37 H 8.625112 6.561824 6.816847 6.309130 7.040329 38 H 10.098479 8.346837 8.551291 8.271046 8.857025 39 H 8.614816 7.279910 6.928064 7.069140 7.210628 40 H 6.836949 5.136340 4.614033 4.607219 4.787261 41 H 4.018382 3.823965 2.724617 3.859938 3.813274 42 H 5.519592 6.129934 5.434742 6.172663 6.057209 43 H 4.997031 5.073687 4.697672 5.095517 5.347395 44 H 2.719045 1.091203 2.188454 2.810202 4.221158 45 H 3.299644 1.091392 2.176352 2.732518 4.175739 46 H 6.068609 4.220159 2.782993 2.168398 1.092503 47 H 6.834468 4.707062 3.511153 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749225 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512211 7.359942 28 C 6.122605 8.522774 7.897451 11.846483 8.739527 29 C 6.573671 8.983920 8.545633 12.897840 9.538792 30 C 5.869169 8.214630 7.958929 12.719616 9.088175 31 C 4.527883 6.852952 6.606901 11.479991 7.760445 32 H 6.768055 7.946496 7.060653 8.903967 7.156899 33 H 5.721276 7.616418 7.214052 11.287648 8.079038 34 H 2.423390 4.170880 3.155666 7.093394 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603772 2.939253 37 H 4.825943 2.737566 2.728298 4.581540 2.162643 38 H 6.862955 5.066143 4.646256 2.673955 3.406734 39 H 6.183330 5.881615 4.632053 2.674488 3.407300 40 H 3.779782 4.033572 2.685848 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515034 8.776671 8.662089 13.614941 9.866109 44 H 3.376798 5.133231 5.001460 9.872558 6.121833 45 H 2.554158 3.920928 3.532029 8.118918 4.475625 46 H 2.763857 4.791736 4.182525 8.565534 5.078161 47 H 2.689343 4.480399 4.393030 9.430194 5.579027 48 H 3.434341 5.703700 5.399233 10.233813 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029999 9.070190 9.021981 7.912638 6.702632 27 C 8.693319 9.599914 9.351899 8.128950 7.045051 28 C 10.076078 10.982820 10.710408 9.465631 8.406328 29 C 10.839068 11.845459 11.699286 10.509164 9.368512 30 C 10.323065 11.429478 11.446220 10.350768 9.121004 31 C 8.969712 10.100032 10.178277 9.135246 7.873612 32 H 7.940028 8.388815 8.111185 7.339568 6.831208 33 H 9.098699 10.063263 10.119462 9.214439 8.156635 34 H 5.101080 5.995408 5.840152 4.722247 3.528096 35 H 6.800798 8.069983 8.397429 7.540836 6.166304 36 H 2.928288 4.248911 5.272148 5.287061 4.290789 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036100 8.656837 7.381819 6.399247 42 H 11.916358 12.911698 12.736609 11.525910 10.407256 43 H 11.054646 12.213261 12.312960 11.263358 10.000955 44 H 7.088663 8.245752 8.555114 7.776978 6.541128 45 H 5.419276 6.517966 6.812298 6.091305 4.901668 46 H 6.433245 7.420238 7.299549 6.144494 4.914651 47 H 6.774058 7.930405 8.086445 7.124095 5.812648 48 H 7.825994 8.928263 8.927689 7.816100 6.534633 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617067 5.600429 6.418153 7.181289 7.195013 33 H 3.148034 3.671381 4.079982 4.070431 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762249 4.039793 4.996890 5.053581 4.100514 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335463 9.140020 10.509815 11.159188 10.518730 38 H 10.049610 10.624904 12.010022 12.843283 12.381194 39 H 8.134119 8.165322 9.447606 10.583604 10.567271 40 H 5.881380 6.107187 7.446001 8.457249 8.301759 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986113 4.051171 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321365 3.651464 4.732513 5.438061 5.221072 47 H 4.004029 4.723070 5.635209 5.956307 5.402181 48 H 2.662845 3.187460 3.923792 4.232182 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462258 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025817 4.972418 0.000000 35 H 2.829448 7.117592 4.766481 3.474616 0.000000 36 H 7.850859 8.751699 8.539443 5.213479 5.205134 37 H 9.141953 8.403222 9.278402 5.631138 6.814884 38 H 11.035684 9.149072 10.906078 7.020047 8.938928 39 H 9.429255 7.385752 9.487505 5.010197 8.078585 40 H 7.113787 6.459208 7.565740 2.740091 5.624275 41 H 3.368893 5.262544 4.235262 3.170663 4.520360 42 H 3.389605 7.961226 4.837406 6.929718 6.060476 43 H 2.135752 7.984424 4.096579 6.552620 4.572644 44 H 2.806449 5.153990 2.676929 3.641785 2.557000 45 H 4.104403 4.599011 3.786428 2.555023 3.024793 46 H 4.246085 7.405783 6.245003 2.639540 3.062179 47 H 4.424391 8.587177 6.821985 3.871031 2.512282 48 H 3.062545 7.870452 5.725239 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305456 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801719 10.082857 7.316256 5.416243 42 H 11.087529 12.242317 13.914827 11.558829 9.475834 43 H 9.723423 11.167121 13.133751 11.532078 9.223443 44 H 6.023897 7.103710 9.055102 8.290353 6.096549 45 H 4.826072 5.525895 7.338667 6.660653 4.587121 46 H 5.803143 6.868294 8.444925 6.372312 4.036975 47 H 5.371103 6.958223 8.858578 7.544077 5.157603 48 H 6.700432 8.105740 9.917374 8.081587 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986092 4.529429 0.000000 45 H 4.562597 7.194341 6.082805 1.772397 0.000000 46 H 3.490525 6.393227 6.056351 4.762132 4.403987 47 H 4.891518 6.870274 5.982079 4.903902 4.822648 48 H 3.550614 5.129081 4.542020 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9599000283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000568 0.000000213 2 9 0.000000326 0.000001072 0.000000638 3 9 -0.000000313 0.000000474 -0.000000056 4 8 -0.000000125 -0.000000010 -0.000000084 5 7 0.000000582 -0.000000088 0.000000362 6 7 0.000000695 -0.000000577 0.000000330 7 7 0.000000872 -0.000000418 0.000000479 8 7 -0.000000140 -0.000000016 -0.000000092 9 7 -0.000000482 -0.000002009 -0.000001143 10 6 0.000000840 -0.000000701 0.000000317 11 6 0.000000831 -0.000000027 0.000000582 12 6 0.000000382 0.000000163 0.000000341 13 6 0.000000073 0.000000353 0.000000157 14 6 -0.000000148 0.000000591 0.000000138 15 6 -0.000000542 0.000000803 -0.000000079 16 6 -0.000000223 0.000000462 0.000000063 17 6 -0.000000043 0.000000125 -0.000000031 18 6 -0.000000110 -0.000000110 -0.000000111 19 6 -0.000000135 -0.000001872 -0.000000728 20 6 -0.000000213 -0.000000535 -0.000000379 21 6 -0.000000100 -0.000000724 -0.000000424 22 6 -0.000000331 -0.000001034 -0.000000469 23 6 -0.000000444 -0.000001244 -0.000000817 24 6 -0.000000418 -0.000001107 -0.000000972 25 6 -0.000000467 -0.000000705 -0.000000566 26 6 0.000000029 0.000000557 0.000000222 27 6 -0.000000161 0.000000416 0.000000069 28 6 -0.000000187 0.000000656 0.000000113 29 6 -0.000000001 0.000000972 0.000000361 30 6 0.000000132 0.000001139 0.000000550 31 6 0.000000151 0.000000907 0.000000459 32 1 0.000000905 -0.000001042 0.000000248 33 1 0.000000852 0.000000225 0.000000745 34 1 -0.000000128 -0.000000131 -0.000000150 35 1 -0.000000004 0.000000869 0.000000333 36 1 -0.000000039 0.000000117 0.000000021 37 1 0.000000066 -0.000000586 -0.000000184 38 1 -0.000000044 -0.000001266 -0.000000513 39 1 -0.000000545 -0.000001299 -0.000000904 40 1 -0.000000460 -0.000000604 -0.000000555 41 1 -0.000000268 0.000000137 -0.000000128 42 1 -0.000000046 0.000001141 0.000000407 43 1 0.000000248 0.000001409 0.000000720 44 1 0.000000581 0.000000410 0.000000628 45 1 0.000000480 0.000000046 0.000000347 46 1 -0.000000677 0.000000539 -0.000000290 47 1 -0.000000671 0.000000975 -0.000000121 48 1 -0.000000566 0.000000977 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 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 0.000000324 RMS 0.000000038 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -3.18D-12 DEPred=-1.98D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.26530908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 -0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A67 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 -0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 -0.00001 -0.00001 1.27960 D6 -0.82507 -0.00000 0.00000 -0.00001 -0.00001 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00001 -0.00001 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.736194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976582 6.695378 2 9 0 -1.994758 10.815144 2.800219 3 9 0 2.386984 9.360145 -0.036063 4 8 0 1.081034 8.426387 4.479605 5 7 0 1.111831 11.204067 5.090522 6 7 0 2.122466 10.931577 5.940775 7 7 0 2.691265 12.623060 4.552815 8 7 0 -0.489717 7.380871 6.490453 9 7 0 3.765530 4.212428 11.970417 10 6 0 3.042690 11.807279 5.578963 11 6 0 1.467967 12.209509 4.271984 12 6 0 -0.110347 10.433923 5.116193 13 6 0 -0.055257 9.193680 4.184244 14 6 0 -1.352899 8.342841 4.379035 15 6 0 -1.366135 7.118939 3.456146 16 6 0 -1.476026 7.894189 5.808471 17 6 0 -2.183972 7.277329 8.050504 18 6 0 -0.864694 7.031789 7.769182 19 6 0 2.980430 4.692487 11.260126 20 6 0 0.122877 6.437197 8.679384 21 6 0 -0.115397 6.360289 10.059252 22 6 0 0.815454 5.786658 10.908694 23 6 0 2.015182 5.282175 10.387295 24 6 0 2.268712 5.360224 9.011609 25 6 0 1.328076 5.933217 8.170888 26 6 0 0.068976 9.646648 2.734865 27 6 0 1.185371 9.289433 1.978295 28 6 0 1.299913 9.719920 0.665792 29 6 0 0.336110 10.505739 0.054418 30 6 0 -0.782374 10.869084 0.796886 31 6 0 -0.895017 10.438612 2.108462 32 1 0 4.000076 11.862225 6.079862 33 1 0 0.813331 12.606009 3.508340 34 1 0 0.898008 7.979849 5.329449 35 1 0 -2.211514 8.977303 4.142469 36 1 0 -2.733970 7.069964 8.957293 37 1 0 -1.029298 6.766945 10.479601 38 1 0 0.623725 5.734129 11.974938 39 1 0 3.197113 4.969618 8.608875 40 1 0 1.518943 5.987344 7.104960 41 1 0 1.958295 8.675417 2.423407 42 1 0 0.459678 10.823456 -0.974737 43 1 0 -1.569162 11.481971 0.371117 44 1 0 -0.941523 11.084419 4.839201 45 1 0 -0.251342 10.109620 6.148706 46 1 0 -0.485240 6.498885 3.638131 47 1 0 -2.260591 6.517145 3.635738 48 1 0 -1.365668 7.427286 2.407806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916309 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634468 4.241108 4.792564 0.000000 5 N 5.441385 3.879129 5.595349 2.844236 0.000000 6 N 5.931156 5.179593 6.185625 3.081490 1.348542 7 N 7.626794 5.319678 5.638883 4.495584 2.190270 8 N 2.553703 5.260913 7.401915 2.757512 4.375110 9 N 9.342813 12.683427 13.136017 9.004235 10.161600 10 C 7.211582 5.837948 6.160108 4.060433 2.081023 11 C 6.590694 4.012581 5.246211 3.808522 1.344526 12 C 4.083934 3.009995 5.825410 2.419677 1.444818 13 C 4.031228 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002819 5.874923 2.437443 3.842879 15 C 3.712538 3.806224 5.595036 2.957283 5.049730 16 C 1.734629 4.225002 7.157545 2.930474 4.262364 17 C 1.713050 6.333832 9.519681 4.973120 5.919720 18 C 2.540641 6.346764 8.770206 4.068425 5.337582 19 C 8.183175 11.567604 12.236956 7.970269 9.162770 20 C 3.979680 7.629900 9.467250 4.744795 6.048224 21 C 4.695255 8.721886 10.824806 6.068993 7.046741 22 C 6.069253 9.946373 11.620122 6.954990 7.955331 23 C 6.759236 10.210636 11.198860 6.757182 7.996290 24 C 6.292593 9.301327 9.893115 5.599196 7.131886 25 C 4.977816 7.982388 8.956515 4.461221 6.108787 26 C 5.260869 2.372478 3.623988 2.357418 3.010352 27 C 6.418400 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835368 3.614983 2.350884 4.945795 5.143126 30 C 6.922459 2.342249 3.607705 4.795986 4.704842 31 C 5.602155 1.352677 4.066154 3.684582 3.675057 32 H 7.998897 6.913065 6.801986 4.783995 3.123128 33 H 6.772060 3.404996 5.057154 4.299333 2.134911 34 H 4.096915 4.775353 5.736810 0.977307 3.240121 35 H 2.843549 2.286105 6.225182 3.355301 4.111192 36 H 2.447725 7.244472 10.599508 6.036873 6.843458 37 H 4.419112 8.734582 11.356710 6.573219 7.301689 38 H 6.765920 10.809655 12.669697 7.977306 8.806456 39 H 7.118198 9.739927 9.729747 5.786010 7.456244 40 H 4.921997 7.361015 7.945029 3.610150 5.606951 41 H 6.555302 4.510771 2.588749 2.249345 3.771482 42 H 8.869066 4.502735 2.595553 5.990148 6.112081 43 H 7.364169 2.554668 4.507664 5.765397 5.434863 44 H 4.146862 2.310684 6.149820 3.359343 2.072134 45 H 3.494268 3.840525 6.765637 2.719264 2.043480 46 H 4.204410 4.648746 5.471397 2.622318 5.176757 47 H 3.462202 4.386519 6.569986 3.940022 5.954566 48 H 4.608824 3.468043 4.877585 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430679 0.000000 9 N 9.176231 11.265594 7.627331 0.000000 10 C 1.320823 1.357194 5.736009 9.952636 0.000000 11 C 2.201441 1.321495 5.663027 11.335695 2.085602 12 C 2.431676 3.599826 3.369516 10.035428 3.470145 13 C 3.293655 4.409068 2.965406 10.001789 4.286423 14 C 4.606382 5.891158 2.475592 10.044288 5.723929 15 C 5.734102 6.925354 3.169186 10.357346 6.776771 16 C 4.710878 6.426913 1.304377 8.888130 5.981951 17 C 6.029088 8.036082 2.305424 7.756025 7.344860 18 C 5.241617 7.365608 1.377539 6.858437 6.547520 19 C 8.243655 10.390651 6.482215 1.162477 9.104931 20 C 5.630079 7.867025 2.461140 5.389752 6.853882 21 C 6.547256 8.798893 3.730688 4.829850 7.727627 22 C 7.270399 9.521148 4.875022 3.508334 8.343530 23 C 7.190188 9.401428 5.085708 2.591207 8.170240 24 C 6.363284 8.532771 4.248314 3.508910 7.344837 25 C 5.530647 7.726755 2.867740 4.831017 6.645493 26 C 4.018174 4.363528 4.421575 11.335374 4.647601 27 C 4.390448 4.473136 5.177654 11.501118 4.770115 28 C 5.474500 5.047082 6.526914 12.814301 5.615477 29 C 6.166166 5.501398 7.202037 13.905313 6.288098 30 C 5.907757 5.408291 6.683561 13.778328 6.195126 31 C 4.902535 4.858817 5.358721 12.559627 5.424312 32 H 2.100207 2.150286 6.356835 9.657797 1.081900 33 H 3.230216 2.148920 6.155729 12.279025 3.145710 34 H 3.253569 5.037692 1.905908 8.155894 4.394444 35 H 5.082959 6.123494 3.320574 10.941018 6.138317 36 H 6.899016 8.925777 3.349423 7.712842 8.199090 37 H 6.919445 9.124882 4.072021 5.633691 8.124180 38 H 8.103754 10.335377 5.833617 3.490922 9.145658 39 H 6.619561 8.676560 4.888207 3.492335 7.480497 40 H 5.115174 7.205589 2.520764 5.645366 6.206619 41 H 4.181996 4.544834 4.920313 10.692510 4.576244 42 H 7.113428 6.226748 8.275374 14.906756 7.112724 43 H 6.704636 6.077822 7.445166 14.691799 6.963954 44 H 3.259579 3.955577 4.080077 10.965166 4.116276 45 H 2.520677 4.186071 2.760377 9.208933 3.749307 46 H 5.634808 6.959336 2.985575 9.629326 6.662745 47 H 6.634123 7.914803 3.468633 10.540054 7.738632 48 H 6.076924 6.932232 4.175817 11.318482 6.976689 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532918 0.000000 16 C 5.445170 2.965565 2.519003 1.503242 2.479219 17 C 7.206961 4.782697 4.811631 3.912248 4.669269 18 C 6.669370 4.379716 4.263888 3.667466 4.342962 19 C 10.374358 8.959068 8.918758 8.913599 9.256479 20 C 7.386070 5.359528 5.276003 4.929746 5.473951 21 C 8.379314 6.405338 6.522840 6.142214 6.763203 22 C 9.258764 7.483799 7.588423 7.339774 7.878755 23 C 9.256589 7.670912 7.620002 7.537297 7.927663 24 C 8.367673 6.824706 6.587842 6.593392 6.867922 25 C 7.390052 5.626417 5.332687 5.231832 5.558192 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723938 3.582617 2.532694 3.619724 3.661320 28 C 4.385306 4.722785 3.806957 4.766753 4.653922 29 C 4.687408 5.081933 4.350877 5.121834 5.093113 30 C 4.351675 4.392881 3.848360 4.420316 4.634224 31 C 3.660683 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211547 6.628214 7.627507 33 H 1.081162 2.855930 3.585427 4.860583 5.904298 34 H 4.396943 2.661716 1.921872 2.470149 3.062152 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125474 5.740529 5.870918 4.948538 5.668862 37 H 8.625100 6.561809 6.816840 6.309126 7.040332 38 H 10.098456 8.346814 8.551282 8.271044 8.857035 39 H 8.614790 7.279887 6.928057 7.069144 7.210647 40 H 6.836936 5.136326 4.614030 4.607224 4.787277 41 H 4.018391 3.823967 2.724617 3.859935 3.813267 42 H 5.519590 6.129934 5.434742 6.172662 6.057207 43 H 4.997021 5.073686 4.697672 5.095518 5.347399 44 H 2.719045 1.091203 2.188455 2.810202 4.221158 45 H 3.299643 1.091392 2.176352 2.732521 4.175741 46 H 6.068609 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707063 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719460 3.025729 2.501355 3.715886 1.402400 22 C 5.975353 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798546 24 C 5.541131 4.942207 3.762444 2.451172 2.423810 25 C 4.158054 3.762394 2.485250 3.716595 1.401809 26 C 3.860725 6.240631 5.749225 10.281068 6.755796 27 C 4.868264 7.229991 6.544777 10.512209 7.359941 28 C 6.122604 8.522774 7.897451 11.846482 8.739527 29 C 6.573671 8.983921 8.545633 12.897838 9.538790 30 C 5.869169 8.214631 7.958928 12.719609 9.088172 31 C 4.527883 6.852954 6.606899 11.479983 7.760441 32 H 6.768061 7.946518 7.060659 8.903928 7.156892 33 H 5.721277 7.616425 7.214048 11.287619 8.079026 34 H 2.423394 4.170884 3.155667 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825940 2.737567 2.728297 4.581541 2.162643 38 H 6.862953 5.066144 4.646256 2.673955 3.406734 39 H 6.183333 5.881615 4.632053 2.674489 3.407300 40 H 3.779786 4.033571 2.685849 4.591079 2.151785 41 H 4.885032 7.125816 6.264830 9.746594 6.893158 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776673 8.662088 13.614933 9.866105 44 H 3.376795 5.133233 5.001450 9.872527 6.121815 45 H 2.554162 3.920940 3.532023 8.118885 4.475606 46 H 2.763857 4.791733 4.182530 8.565556 5.078172 47 H 2.689343 4.480392 4.393034 9.430216 5.579039 48 H 3.434341 5.703696 5.399236 10.233829 6.521405 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029994 9.070184 9.021975 7.912635 6.702630 27 C 8.693317 9.599912 9.351898 8.128949 7.045052 28 C 10.076077 10.982819 10.710407 9.465632 8.406330 29 C 10.839064 11.845455 11.699284 10.509164 9.368512 30 C 10.323058 11.429470 11.446215 10.350765 9.121003 31 C 8.969704 10.100024 10.178270 9.135242 7.873610 32 H 7.940022 8.388798 8.111155 7.339535 6.831186 33 H 9.098682 10.063240 10.119438 9.214419 8.156621 34 H 5.101078 5.995405 5.840148 4.722242 3.528092 35 H 6.800794 8.069979 8.397427 7.540836 6.166305 36 H 2.928289 4.248912 5.272148 5.287059 4.290786 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244158 9.036101 8.656838 7.381820 6.399248 42 H 11.916354 12.911694 12.736607 11.525911 10.407257 43 H 11.054638 12.213252 12.312953 11.263355 10.000954 44 H 7.088640 8.245725 8.555086 7.776954 6.541108 45 H 5.419256 6.517940 6.812267 6.091276 4.901644 46 H 6.433256 7.420253 7.299569 6.144514 4.914669 47 H 6.774068 7.930420 8.086465 7.124117 5.812666 48 H 7.826001 8.928273 8.927704 7.816116 6.534647 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600418 6.418139 7.181273 7.194998 33 H 3.148038 3.671394 4.079994 4.070436 3.593768 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762247 4.039790 4.996888 5.053580 4.100513 36 H 7.294822 8.306245 9.593929 10.024526 9.210554 37 H 8.335456 9.140017 10.509811 11.159182 10.518721 38 H 10.049603 10.624901 12.010019 12.843278 12.381185 39 H 8.134116 8.165323 9.447609 10.583605 10.567270 40 H 5.881381 6.107189 7.446004 8.457252 8.301762 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741629 3.991296 4.929832 4.986118 4.051175 45 H 3.459951 4.486556 5.711445 6.135337 5.431461 46 H 3.321364 3.651459 4.732509 5.438060 5.221073 47 H 4.004028 4.723065 5.635205 5.956306 5.402183 48 H 2.662844 3.187455 3.923787 4.232181 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431164 5.025812 4.972421 0.000000 35 H 2.829448 7.117592 4.766479 3.474617 0.000000 36 H 7.850862 8.751729 8.539452 5.213484 5.205136 37 H 9.141944 8.403224 9.278385 5.631137 6.814877 38 H 11.035674 9.149056 10.906053 7.020044 8.938922 39 H 9.429252 7.385708 9.487484 5.010191 8.078587 40 H 7.113788 6.459184 7.565731 2.740087 5.624279 41 H 3.368892 5.262536 4.235278 3.170663 4.520356 42 H 3.389605 7.961208 4.837411 6.929719 6.060474 43 H 2.135752 7.984408 4.096572 6.552621 4.572644 44 H 2.806452 5.153991 2.676928 3.641782 2.557000 45 H 4.104404 4.599012 3.786427 2.555016 3.024798 46 H 4.246087 7.405776 6.245006 2.639543 3.062179 47 H 4.424394 8.587174 6.821986 3.871034 2.512282 48 H 3.062548 7.870444 5.725241 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305460 0.000000 38 H 4.707945 2.456670 0.000000 39 H 6.301635 4.959088 4.305484 0.000000 40 H 4.763452 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801718 10.082857 7.316258 5.416244 42 H 11.087530 12.242311 13.914821 11.558832 9.475839 43 H 9.723426 11.167111 13.133739 11.532076 9.223446 44 H 6.023902 7.103689 9.055073 8.290329 6.096534 45 H 4.826087 5.525879 7.338640 6.660622 4.587100 46 H 5.803138 6.868301 8.444940 6.372336 4.036994 47 H 5.371094 6.958229 8.858592 7.544101 5.157622 48 H 6.700426 8.105743 9.917383 8.081606 5.697163 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477533 5.986096 4.529432 0.000000 45 H 4.562597 7.194342 6.082806 1.772396 0.000000 46 H 3.490517 6.393226 6.056354 4.762131 4.403987 47 H 4.891510 6.870273 5.982083 4.903902 4.822651 48 H 3.550606 5.129080 4.542024 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602916954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000024 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3165 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000036 0.000000617 0.000000217 2 9 0.000000298 0.000001055 0.000000658 3 9 -0.000000328 0.000000504 -0.000000035 4 8 -0.000000096 -0.000000065 -0.000000090 5 7 0.000000656 -0.000000231 0.000000487 6 7 0.000000579 -0.000000469 0.000000144 7 7 0.000001097 -0.000000425 0.000000638 8 7 -0.000000257 0.000000093 -0.000000204 9 7 -0.000000439 -0.000002055 -0.000001113 10 6 0.000000818 -0.000000641 0.000000303 11 6 0.000000765 -0.000000115 0.000000587 12 6 0.000000465 0.000000182 0.000000457 13 6 -0.000000036 0.000000330 0.000000173 14 6 -0.000000127 0.000000668 0.000000116 15 6 -0.000000534 0.000000754 -0.000000112 16 6 0.000000085 0.000000294 0.000000077 17 6 -0.000000096 0.000000187 0.000000110 18 6 -0.000000215 -0.000000126 -0.000000231 19 6 -0.000000660 -0.000001552 -0.000001170 20 6 -0.000000184 -0.000000550 -0.000000332 21 6 -0.000000075 -0.000000730 -0.000000263 22 6 0.000000031 -0.000001192 -0.000000626 23 6 -0.000000231 -0.000001375 -0.000000726 24 6 -0.000000467 -0.000001154 -0.000000509 25 6 -0.000000309 -0.000000774 -0.000000547 26 6 -0.000000001 0.000000565 0.000000251 27 6 -0.000000132 0.000000433 0.000000050 28 6 -0.000000141 0.000000604 0.000000139 29 6 -0.000000055 0.000000991 0.000000359 30 6 0.000000143 0.000001113 0.000000504 31 6 0.000000177 0.000000908 0.000000493 32 1 0.000000859 -0.000001007 0.000000256 33 1 0.000000774 0.000000269 0.000000615 34 1 -0.000000180 -0.000000064 -0.000000177 35 1 -0.000000034 0.000000884 0.000000316 36 1 -0.000000016 0.000000134 0.000000027 37 1 0.000000027 -0.000000561 -0.000000185 38 1 -0.000000080 -0.000001247 -0.000000558 39 1 -0.000000621 -0.000001281 -0.000000937 40 1 -0.000000482 -0.000000598 -0.000000602 41 1 -0.000000233 0.000000162 -0.000000133 42 1 -0.000000048 0.000001141 0.000000408 43 1 0.000000246 0.000001392 0.000000725 44 1 0.000000594 0.000000458 0.000000533 45 1 0.000000438 -0.000000025 0.000000335 46 1 -0.000000688 0.000000532 -0.000000290 47 1 -0.000000683 0.000000985 -0.000000105 48 1 -0.000000566 0.000000981 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 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 0.000000366 RMS 0.000000048 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= -3.73D-11 DEPred=-5.74D-12 R= 6.50D+00 Trust test= 6.50D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.97040926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 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-3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.020820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964486 7.976610 6.695390 2 9 0 -1.994764 10.815129 2.800207 3 9 0 2.386997 9.360148 -0.036056 4 8 0 1.081038 8.426398 4.479611 5 7 0 1.111821 11.204080 5.090518 6 7 0 2.122453 10.931599 5.940778 7 7 0 2.691250 12.623082 4.552817 8 7 0 -0.489713 7.380872 6.490456 9 7 0 3.765518 4.212381 11.970403 10 6 0 3.042673 11.807306 5.578969 11 6 0 1.467956 12.209522 4.271979 12 6 0 -0.110354 10.433931 5.116187 13 6 0 -0.055256 9.193684 4.184244 14 6 0 -1.352895 8.342842 4.379037 15 6 0 -1.366125 7.118935 3.456154 16 6 0 -1.476020 7.894196 5.808476 17 6 0 -2.183962 7.277356 8.050516 18 6 0 -0.864688 7.031799 7.769188 19 6 0 2.980422 4.692452 11.260116 20 6 0 0.122880 6.437198 8.679386 21 6 0 -0.115386 6.360297 10.059256 22 6 0 0.815462 5.786655 10.908694 23 6 0 2.015178 5.282152 10.387289 24 6 0 2.268701 5.360193 9.011601 25 6 0 1.328069 5.933199 8.170884 26 6 0 0.068978 9.646647 2.734863 27 6 0 1.185378 9.289436 1.978298 28 6 0 1.299921 9.719919 0.665794 29 6 0 0.336114 10.505726 0.054413 30 6 0 -0.782375 10.869067 0.796876 31 6 0 -0.895019 10.438601 2.108454 32 1 0 4.000055 11.862259 6.079875 33 1 0 0.813322 12.606016 3.508329 34 1 0 0.898010 7.979860 5.329455 35 1 0 -2.211512 8.977299 4.142468 36 1 0 -2.733958 7.070000 8.957309 37 1 0 -1.029279 6.766969 10.479609 38 1 0 0.623737 5.734131 11.974939 39 1 0 3.197094 4.969572 8.608863 40 1 0 1.518930 5.987320 7.104955 41 1 0 1.958306 8.675428 2.423415 42 1 0 0.459682 10.823439 -0.974743 43 1 0 -1.569167 11.481947 0.371102 44 1 0 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6.333828 9.519681 4.973116 5.919708 18 C 2.540641 6.346765 8.770206 4.068424 5.337583 19 C 8.183175 11.567615 12.236954 7.970274 9.162801 20 C 3.979680 7.629905 9.467249 4.744796 6.048235 21 C 4.695256 8.721891 10.824803 6.068990 7.046746 22 C 6.069253 9.946381 11.620118 6.954990 7.955344 23 C 6.759236 10.210646 11.198859 6.757186 7.996316 24 C 6.292592 9.301338 9.893116 5.599205 7.131920 25 C 4.977815 7.982396 8.956516 4.461229 6.108815 26 C 5.260865 2.372478 3.623988 2.357417 3.010353 27 C 6.418398 3.621682 2.346596 2.648072 3.654748 28 C 7.588169 4.075556 1.343042 4.033151 4.670793 29 C 7.835366 3.614983 2.350884 4.945795 5.143128 30 C 6.922455 2.342249 3.607704 4.795986 4.704846 31 C 5.602149 1.352677 4.066154 3.684582 3.675061 32 H 7.998873 6.913072 6.801995 4.784000 3.123128 33 H 6.772045 3.405006 5.057151 4.299333 2.134911 34 H 4.096909 4.775352 5.736810 0.977307 3.240124 35 H 2.843547 2.286102 6.225185 3.355301 4.111192 36 H 2.447726 7.244467 10.599508 6.036869 6.843442 37 H 4.419114 8.734586 11.356705 6.573213 7.301683 38 H 6.765922 10.809663 12.669692 7.977304 8.806465 39 H 7.118196 9.739939 9.729751 5.786023 7.456287 40 H 4.921995 7.361022 7.945033 3.610164 5.606986 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112084 43 H 7.364164 2.554668 4.507664 5.765397 5.434868 44 H 4.146847 2.310684 6.149815 3.359343 2.072134 45 H 3.494244 3.840523 6.765637 2.719266 2.043480 46 H 4.204419 4.648743 5.471404 2.622321 5.176759 47 H 3.462218 4.386513 6.569993 3.940022 5.954566 48 H 4.608833 3.468039 4.877591 3.358110 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430687 0.000000 9 N 9.176271 11.265635 7.627330 0.000000 10 C 1.320823 1.357194 5.736016 9.952679 0.000000 11 C 2.201441 1.321495 5.663035 11.335731 2.085602 12 C 2.431676 3.599826 3.369525 10.035455 3.470145 13 C 3.293657 4.409071 2.965409 10.001799 4.286425 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734103 6.925359 3.169179 10.357328 6.776774 16 C 4.710873 6.426910 1.304377 8.888129 5.981947 17 C 6.029071 8.036067 2.305424 7.756024 7.344842 18 C 5.241616 7.365608 1.377539 6.858436 6.547518 19 C 8.243690 10.390687 6.482214 1.162477 9.104969 20 C 5.630089 7.867036 2.461140 5.389751 6.853892 21 C 6.547258 8.798895 3.730688 4.829850 7.727627 22 C 7.270411 9.521160 4.875022 3.508333 8.343541 23 C 7.190217 9.401457 5.085707 2.591207 8.170271 24 C 6.363325 8.532811 4.248314 3.508909 7.344880 25 C 5.530681 7.726785 2.867740 4.831016 6.645527 26 C 4.018177 4.363534 4.421577 11.335381 4.647606 27 C 4.390450 4.473141 5.177655 11.501121 4.770120 28 C 5.474503 5.047089 6.526915 12.814302 5.615485 29 C 6.166171 5.501408 7.202037 13.905317 6.288107 30 C 5.907763 5.408302 6.683562 13.778335 6.195135 31 C 4.902539 4.858826 5.358723 12.559636 5.424320 32 H 2.100207 2.150286 6.356841 9.657845 1.081900 33 H 3.230217 2.148920 6.155737 12.279058 3.145710 34 H 3.253574 5.037697 1.905908 8.155900 4.394449 35 H 5.082958 6.123496 3.320575 10.941020 6.138318 36 H 6.898995 8.925757 3.349423 7.712841 8.199068 37 H 6.919433 9.124871 4.072021 5.633690 8.124166 38 H 8.103760 10.335384 5.833617 3.490922 9.145662 39 H 6.619615 8.676613 4.888207 3.492334 7.480556 40 H 5.115217 7.205628 2.520763 5.645366 6.206663 41 H 4.181996 4.544835 4.920314 10.692511 4.576246 42 H 7.113434 6.226759 8.275374 14.906759 7.112734 43 H 6.704642 6.077835 7.445167 14.691808 6.963964 44 H 3.259579 3.955575 4.080088 10.965196 4.116275 45 H 2.520678 4.186071 2.760388 9.208966 3.749307 46 H 5.634810 6.959342 2.985566 9.629303 6.662750 47 H 6.634123 7.914806 3.468625 10.540031 7.738634 48 H 6.076926 6.932238 4.175812 11.318465 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379815 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883168 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965563 2.519001 1.503242 2.479219 17 C 7.206949 4.782688 4.811628 3.912249 4.669273 18 C 6.669371 4.379719 4.263889 3.667465 4.342959 19 C 10.374390 8.959093 8.918767 8.913598 9.256463 20 C 7.386081 5.359540 5.276007 4.929746 5.473943 21 C 8.379319 6.405346 6.522842 6.142215 6.763197 22 C 9.258778 7.483813 7.588427 7.339774 7.878746 23 C 9.256615 7.670935 7.620010 7.537296 7.927649 24 C 8.367707 6.824733 6.587853 6.593391 6.867905 25 C 7.390079 5.626441 5.332697 5.231831 5.558177 26 C 3.299726 2.514494 1.523586 2.534746 2.994847 27 C 3.723939 3.582616 2.532694 3.619726 3.661325 28 C 4.385309 4.722784 3.806957 4.766754 4.653926 29 C 4.687413 5.081933 4.350877 5.121835 5.093114 30 C 4.351684 4.392881 3.848360 4.420315 4.634223 31 C 3.660690 3.108404 2.562015 3.123684 3.613643 32 H 3.130592 4.456936 5.211551 6.628215 7.627511 33 H 1.081163 2.855930 3.585428 4.860585 5.904301 34 H 4.396946 2.661719 1.921873 2.470147 3.062149 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668868 37 H 8.625094 6.561809 6.816839 6.309127 7.040332 38 H 10.098465 8.346826 8.551285 8.271045 8.857027 39 H 8.614834 7.279919 6.928070 7.069142 7.210626 40 H 6.836970 5.136353 4.614042 4.607222 4.787258 41 H 4.018389 3.823965 2.724617 3.859938 3.813274 42 H 5.519596 6.129934 5.434742 6.172663 6.057209 43 H 4.997031 5.073687 4.697672 5.095517 5.347396 44 H 2.719044 1.091203 2.188454 2.810202 4.221157 45 H 3.299643 1.091392 2.176352 2.732518 4.175739 46 H 6.068613 4.220159 2.782993 2.168398 1.092502 47 H 6.834470 4.707062 3.511153 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942206 3.762444 2.451172 2.423810 25 C 4.158053 3.762394 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749225 10.281074 6.755799 27 C 4.868264 7.229989 6.544777 10.512212 7.359942 28 C 6.122605 8.522774 7.897451 11.846484 8.739527 29 C 6.573671 8.983920 8.545633 12.897841 9.538792 30 C 5.869168 8.214629 7.958928 12.719616 9.088175 31 C 4.527882 6.852951 6.606900 11.479991 7.760444 32 H 6.768056 7.946498 7.060655 8.903971 7.156901 33 H 5.721276 7.616416 7.214050 11.287649 8.079038 34 H 2.423390 4.170880 3.155665 7.093394 3.768643 35 H 2.118878 4.261855 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603771 2.939252 37 H 4.825941 2.737569 2.728298 4.581541 2.162643 38 H 6.862954 5.066144 4.646256 2.673954 3.406733 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779784 4.033570 2.685848 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746595 6.893158 42 H 7.638028 10.050814 9.622205 13.915277 10.609183 43 H 6.515033 8.776671 8.662088 13.614941 9.866108 44 H 3.376796 5.133228 5.001457 9.872555 6.121830 45 H 2.554157 3.920927 3.532027 8.118915 4.475622 46 H 2.763857 4.791736 4.182525 8.565535 5.078161 47 H 2.689343 4.480399 4.393031 9.430195 5.579029 48 H 3.434342 5.703700 5.399233 10.233813 6.521398 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029995 9.070187 9.021980 7.912642 6.702636 27 C 8.693315 9.599911 9.351900 8.128954 7.045056 28 C 10.076075 10.982817 10.710408 9.465635 8.406333 29 C 10.839064 11.845456 11.699287 10.509168 9.368516 30 C 10.323060 11.429474 11.446220 10.350772 9.121007 31 C 8.969707 10.100028 10.178277 9.135250 7.873616 32 H 7.940020 8.388808 8.111188 7.339583 6.831222 33 H 9.098689 10.063254 10.119463 9.214449 8.156646 34 H 5.101076 5.995405 5.840152 4.722251 3.528101 35 H 6.800796 8.069981 8.397429 7.540837 6.166305 36 H 2.928290 4.248913 5.272147 5.287058 4.290786 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244155 9.036098 8.656838 7.381824 6.399252 42 H 11.916354 12.911695 12.736609 11.525914 10.407260 43 H 11.054641 12.213257 12.312960 11.263362 10.000959 44 H 7.088653 8.245744 8.555111 7.776982 6.541132 45 H 5.419266 6.517957 6.812295 6.091309 4.901673 46 H 6.433247 7.420240 7.299550 6.144492 4.914650 47 H 6.774062 7.930409 8.086446 7.124094 5.812646 48 H 7.825996 8.928264 8.927690 7.816099 6.534632 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617064 5.600425 6.418148 7.181284 7.195009 33 H 3.148041 3.671392 4.079993 4.070440 3.593775 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053581 4.100513 36 H 7.294819 8.306243 9.593928 10.024525 9.210551 37 H 8.335455 9.140013 10.509808 11.159181 10.518722 38 H 10.049604 10.624899 12.010017 12.843278 12.381188 39 H 8.134126 8.165330 9.447614 10.583611 10.567278 40 H 5.881389 6.107196 7.446010 8.457257 8.301767 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321366 3.651465 4.732514 5.438062 5.221073 47 H 4.004029 4.723070 5.635209 5.956307 5.402181 48 H 2.662845 3.187460 3.923792 4.232182 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462255 0.000000 33 H 3.094474 4.161885 0.000000 34 H 4.431163 5.025817 4.972423 0.000000 35 H 2.829447 7.117592 4.766481 3.474616 0.000000 36 H 7.850858 8.751703 8.539440 5.213479 5.205135 37 H 9.141945 8.403205 9.278383 5.631132 6.814881 38 H 11.035678 9.149058 10.906064 7.020042 8.938925 39 H 9.429262 7.385775 9.487523 5.010203 8.078588 40 H 7.113795 6.459233 7.565761 2.740102 5.624278 41 H 3.368893 5.262540 4.235274 3.170664 4.520360 42 H 3.389605 7.961221 4.837415 6.929718 6.060476 43 H 2.135752 7.984420 4.096581 6.552620 4.572643 44 H 2.806449 5.153990 2.676926 3.641785 2.557000 45 H 4.104403 4.599012 3.786426 2.555021 3.024793 46 H 4.246086 7.405783 6.245010 2.639540 3.062179 47 H 4.424391 8.587177 6.821988 3.871031 2.512281 48 H 3.062546 7.870450 5.725245 3.737048 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301634 4.959088 4.305484 0.000000 40 H 4.763451 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801713 10.082853 7.316265 5.416253 42 H 11.087529 12.242310 13.914821 11.558836 9.475842 43 H 9.723422 11.167113 13.133744 11.532084 9.223450 44 H 6.023895 7.103695 9.055090 8.290361 6.096560 45 H 4.826072 5.525879 7.338654 6.660662 4.587133 46 H 5.803143 6.868297 8.444928 6.372310 4.036970 47 H 5.371104 6.958230 8.858584 7.544073 5.157596 48 H 6.700432 8.105742 9.917376 8.081585 5.697145 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986092 4.529430 0.000000 45 H 4.562597 7.194342 6.082806 1.772397 0.000000 46 H 3.490526 6.393228 6.056352 4.762132 4.403987 47 H 4.891518 6.870274 5.982079 4.903901 4.822648 48 H 3.550613 5.129081 4.542021 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598347068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2603 447. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 -0.000000006 0.000000586 0.000000233 2 9 0.000000358 0.000001060 0.000000616 3 9 -0.000000315 0.000000478 -0.000000048 4 8 -0.000000076 0.000000032 -0.000000097 5 7 0.000000679 -0.000000073 0.000000373 6 7 0.000000659 -0.000000571 0.000000358 7 7 0.000000828 -0.000000448 0.000000458 8 7 -0.000000070 -0.000000113 0.000000013 9 7 -0.000000373 -0.000002072 -0.000001044 10 6 0.000000844 -0.000000716 0.000000347 11 6 0.000000767 -0.000000024 0.000000528 12 6 0.000000467 0.000000209 0.000000342 13 6 0.000000043 0.000000304 0.000000158 14 6 -0.000000156 0.000000585 0.000000110 15 6 -0.000000562 0.000000834 -0.000000063 16 6 -0.000000364 0.000000461 0.000000037 17 6 0.000000012 0.000000113 -0.000000098 18 6 -0.000000081 -0.000000101 -0.000000067 19 6 -0.000000415 -0.000001701 -0.000000978 20 6 -0.000000232 -0.000000513 -0.000000398 21 6 -0.000000117 -0.000000709 -0.000000470 22 6 -0.000000281 -0.000001063 -0.000000490 23 6 -0.000000263 -0.000001353 -0.000000704 24 6 -0.000000428 -0.000001120 -0.000000889 25 6 -0.000000491 -0.000000695 -0.000000558 26 6 0.000000021 0.000000575 0.000000200 27 6 -0.000000103 0.000000391 0.000000038 28 6 -0.000000183 0.000000662 0.000000107 29 6 -0.000000007 0.000000981 0.000000376 30 6 0.000000136 0.000001121 0.000000585 31 6 0.000000050 0.000000970 0.000000414 32 1 0.000000918 -0.000001045 0.000000256 33 1 0.000000871 0.000000216 0.000000754 34 1 -0.000000131 -0.000000175 -0.000000107 35 1 -0.000000001 0.000000879 0.000000332 36 1 -0.000000036 0.000000134 0.000000017 37 1 0.000000070 -0.000000590 -0.000000186 38 1 -0.000000066 -0.000001258 -0.000000520 39 1 -0.000000572 -0.000001278 -0.000000917 40 1 -0.000000457 -0.000000593 -0.000000555 41 1 -0.000000272 0.000000136 -0.000000119 42 1 -0.000000045 0.000001139 0.000000404 43 1 0.000000257 0.000001399 0.000000722 44 1 0.000000533 0.000000411 0.000000620 45 1 0.000000479 0.000000043 0.000000356 46 1 -0.000000654 0.000000531 -0.000000282 47 1 -0.000000668 0.000000977 -0.000000119 48 1 -0.000000564 0.000000984 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 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 0.000000170 RMS 0.000000037 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 5.46D-12 DEPred=-6.02D-12 R=-9.06D-01 Trust test=-9.06D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.78793220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.442878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976590 6.695381 2 9 0 -1.994760 10.815140 2.800216 3 9 0 2.386988 9.360147 -0.036061 4 8 0 1.081035 8.426389 4.479606 5 7 0 1.111828 11.204070 5.090521 6 7 0 2.122463 10.931582 5.940776 7 7 0 2.691262 12.623065 4.552816 8 7 0 -0.489717 7.380871 6.490453 9 7 0 3.765528 4.212418 11.970414 10 6 0 3.042686 11.807285 5.578965 11 6 0 1.467964 12.209512 4.271983 12 6 0 -0.110349 10.433924 5.116191 13 6 0 -0.055257 9.193680 4.184244 14 6 0 -1.352899 8.342841 4.379035 15 6 0 -1.366133 7.118938 3.456148 16 6 0 -1.476025 7.894190 5.808472 17 6 0 -2.183969 7.277336 8.050507 18 6 0 -0.864693 7.031791 7.769184 19 6 0 2.980429 4.692480 11.260123 20 6 0 0.122878 6.437198 8.679384 21 6 0 -0.115394 6.360291 10.059253 22 6 0 0.815457 5.786658 10.908694 23 6 0 2.015181 5.282170 10.387294 24 6 0 2.268709 5.360217 9.011607 25 6 0 1.328074 5.933213 8.170887 26 6 0 0.068976 9.646648 2.734864 27 6 0 1.185373 9.289434 1.978296 28 6 0 1.299915 9.719921 0.665793 29 6 0 0.336112 10.505736 0.054417 30 6 0 -0.782374 10.869080 0.796883 31 6 0 -0.895018 10.438609 2.108460 32 1 0 4.000071 11.862232 6.079866 33 1 0 0.813329 12.606010 3.508337 34 1 0 0.898008 7.979851 5.329450 35 1 0 -2.211514 8.977302 4.142469 36 1 0 -2.733967 7.069974 8.957297 37 1 0 -1.029293 6.766952 10.479603 38 1 0 0.623728 5.734130 11.974938 39 1 0 3.197108 4.969607 8.608871 40 1 0 1.518940 5.987338 7.104958 41 1 0 1.958298 8.675420 2.423409 42 1 0 0.459680 10.823453 -0.974738 43 1 0 -1.569163 11.481966 0.371114 44 1 0 -0.941526 11.084420 4.839198 45 1 0 -0.251345 10.109622 6.148705 46 1 0 -0.485237 6.498884 3.638134 47 1 0 -2.260588 6.517144 3.635740 48 1 0 -1.365665 7.427284 2.407808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916306 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634467 4.241108 4.792564 0.000000 5 N 5.441379 3.879131 5.595348 2.844236 0.000000 6 N 5.931150 5.179594 6.185625 3.081490 1.348542 7 N 7.626788 5.319680 5.638883 4.495584 2.190270 8 N 2.553703 5.260914 7.401915 2.757513 4.375112 9 N 9.342813 12.683429 13.136016 9.004235 10.161606 10 C 7.211575 5.837950 6.160108 4.060434 2.081023 11 C 6.590688 4.012584 5.246210 3.808522 1.344526 12 C 4.083929 3.009996 5.825409 2.419677 1.444818 13 C 4.031226 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874924 2.437443 3.842879 15 C 3.712541 3.806222 5.595038 2.957283 5.049730 16 C 1.734629 4.225001 7.157546 2.930473 4.262363 17 C 1.713050 6.333831 9.519681 4.973119 5.919716 18 C 2.540641 6.346764 8.770206 4.068425 5.337581 19 C 8.183175 11.567606 12.236955 7.970269 9.162776 20 C 3.979680 7.629901 9.467249 4.744795 6.048225 21 C 4.695255 8.721887 10.824805 6.068992 7.046741 22 C 6.069253 9.946374 11.620120 6.954990 7.955333 23 C 6.759236 10.210638 11.198859 6.757182 7.996296 24 C 6.292593 9.301330 9.893115 5.599197 7.131894 25 C 4.977815 7.982390 8.956515 4.461223 6.108793 26 C 5.260868 2.372478 3.623988 2.357418 3.010352 27 C 6.418399 3.621682 2.346596 2.648072 3.654748 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143126 30 C 6.922458 2.342249 3.607705 4.795986 4.704843 31 C 5.602153 1.352677 4.066154 3.684582 3.675058 32 H 7.998890 6.913068 6.801987 4.783996 3.123128 33 H 6.772055 3.404999 5.057152 4.299333 2.134911 34 H 4.096914 4.775353 5.736810 0.977307 3.240122 35 H 2.843548 2.286104 6.225183 3.355301 4.111192 36 H 2.447725 7.244470 10.599508 6.036872 6.843453 37 H 4.419113 8.734583 11.356708 6.573217 7.301686 38 H 6.765921 10.809656 12.669695 7.977305 8.806457 39 H 7.118197 9.739930 9.729748 5.786012 7.456253 40 H 4.921997 7.361016 7.945030 3.610153 5.606959 41 H 6.555302 4.510771 2.588748 2.249345 3.771481 42 H 8.869066 4.502735 2.595553 5.990148 6.112081 43 H 7.364168 2.554668 4.507664 5.765398 5.434864 44 H 4.146858 2.310684 6.149819 3.359343 2.072134 45 H 3.494261 3.840525 6.765637 2.719265 2.043480 46 H 4.204413 4.648745 5.471399 2.622319 5.176757 47 H 3.462206 4.386517 6.569989 3.940022 5.954566 48 H 4.608826 3.468042 4.877587 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430681 0.000000 9 N 9.176239 11.265602 7.627330 0.000000 10 C 1.320823 1.357194 5.736011 9.952644 0.000000 11 C 2.201441 1.321495 5.663029 11.335702 2.085602 12 C 2.431676 3.599826 3.369518 10.035433 3.470145 13 C 3.293656 4.409069 2.965407 10.001790 4.286423 14 C 4.606381 5.891158 2.475592 10.044288 5.723929 15 C 5.734102 6.925355 3.169184 10.357342 6.776771 16 C 4.710877 6.426912 1.304377 8.888129 5.981950 17 C 6.029083 8.036077 2.305424 7.756024 7.344854 18 C 5.241616 7.365607 1.377539 6.858436 6.547519 19 C 8.243662 10.390658 6.482214 1.162477 9.104938 20 C 5.630080 7.867027 2.461139 5.389752 6.853883 21 C 6.547255 8.798892 3.730688 4.829850 7.727625 22 C 7.270400 9.521150 4.875022 3.508333 8.343531 23 C 7.190193 9.401433 5.085707 2.591207 8.170246 24 C 6.363293 8.532780 4.248314 3.508910 7.344846 25 C 5.530654 7.726761 2.867740 4.831016 6.645500 26 C 4.018175 4.363529 4.421576 11.335374 4.647602 27 C 4.390448 4.473137 5.177654 11.501118 4.770116 28 C 5.474500 5.047082 6.526914 12.814300 5.615478 29 C 6.166166 5.501400 7.202037 13.905313 6.288099 30 C 5.907759 5.408293 6.683562 13.778329 6.195128 31 C 4.902536 4.858819 5.358722 12.559629 5.424314 32 H 2.100207 2.150286 6.356837 9.657806 1.081900 33 H 3.230217 2.148920 6.155731 12.279031 3.145710 34 H 3.253570 5.037693 1.905908 8.155894 4.394445 35 H 5.082959 6.123494 3.320574 10.941018 6.138317 36 H 6.899009 8.925770 3.349423 7.712842 8.199083 37 H 6.919441 9.124878 4.072021 5.633690 8.124176 38 H 8.103754 10.335377 5.833617 3.490922 9.145657 39 H 6.619573 8.676571 4.888207 3.492335 7.480510 40 H 5.115184 7.205598 2.520764 5.645366 6.206629 41 H 4.181995 4.544834 4.920313 10.692510 4.576244 42 H 7.113429 6.226750 8.275374 14.906756 7.112726 43 H 6.704637 6.077825 7.445166 14.691801 6.963957 44 H 3.259579 3.955576 4.080080 10.965172 4.116276 45 H 2.520677 4.186071 2.760380 9.208940 3.749307 46 H 5.634808 6.959337 2.985573 9.629321 6.662746 47 H 6.634123 7.914804 3.468631 10.540049 7.738632 48 H 6.076924 6.932233 4.175816 11.318478 6.976690 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914317 2.559898 1.532917 0.000000 16 C 5.445169 2.965564 2.519002 1.503242 2.479219 17 C 7.206956 4.782694 4.811630 3.912248 4.669271 18 C 6.669370 4.379716 4.263888 3.667466 4.342962 19 C 10.374364 8.959073 8.918759 8.913599 9.256475 20 C 7.386072 5.359530 5.276003 4.929746 5.473949 21 C 8.379314 6.405339 6.522840 6.142214 6.763201 22 C 9.258766 7.483802 7.588424 7.339774 7.878753 23 C 9.256594 7.670917 7.620003 7.537296 7.927659 24 C 8.367680 6.824711 6.587844 6.593392 6.867918 25 C 7.390057 5.626422 5.332689 5.231832 5.558189 26 C 3.299723 2.514494 1.523586 2.534746 2.994846 27 C 3.723938 3.582617 2.532694 3.619725 3.661322 28 C 4.385306 4.722785 3.806957 4.766754 4.653923 29 C 4.687408 5.081933 4.350877 5.121835 5.093114 30 C 4.351677 4.392881 3.848360 4.420316 4.634224 31 C 3.660685 3.108404 2.562016 3.123685 3.613644 32 H 3.130593 4.456936 5.211548 6.628214 7.627508 33 H 1.081162 2.855930 3.585427 4.860583 5.904299 34 H 4.396944 2.661717 1.921872 2.470148 3.062151 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125469 5.740525 5.870916 4.948538 5.668864 37 H 8.625097 6.561808 6.816840 6.309126 7.040332 38 H 10.098456 8.346816 8.551282 8.271044 8.857033 39 H 8.614799 7.279894 6.928059 7.069143 7.210642 40 H 6.836943 5.136332 4.614033 4.607224 4.787273 41 H 4.018390 3.823966 2.724617 3.859936 3.813269 42 H 5.519590 6.129934 5.434742 6.172663 6.057208 43 H 4.997023 5.073686 4.697672 5.095518 5.347398 44 H 2.719045 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175741 46 H 6.068610 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501355 3.715885 1.402400 22 C 5.975353 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762394 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281069 6.755797 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573672 8.983921 8.545633 12.897837 9.538791 30 C 5.869169 8.214631 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606899 11.479984 7.760441 32 H 6.768060 7.946512 7.060657 8.903936 7.156893 33 H 5.721277 7.616421 7.214048 11.287625 8.079028 34 H 2.423393 4.170883 3.155667 7.093389 3.768642 35 H 2.118878 4.261855 4.330358 9.796784 5.699571 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825940 2.737568 2.728297 4.581541 2.162643 38 H 6.862953 5.066144 4.646256 2.673955 3.406734 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779785 4.033571 2.685849 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776672 8.662088 13.614934 9.866106 44 H 3.376795 5.133231 5.001451 9.872533 6.121818 45 H 2.554161 3.920935 3.532023 8.118891 4.475609 46 H 2.763857 4.791734 4.182529 8.565551 5.078170 47 H 2.689343 4.480395 4.393034 9.430211 5.579037 48 H 3.434341 5.703697 5.399235 10.233825 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029994 9.070184 9.021976 7.912636 6.702631 27 C 8.693316 9.599911 9.351898 8.128950 7.045053 28 C 10.076076 10.982818 10.710407 9.465632 8.406330 29 C 10.839064 11.845455 11.699284 10.509165 9.368513 30 C 10.323058 11.429471 11.446216 10.350767 9.121004 31 C 8.969705 10.100024 10.178271 9.135243 7.873611 32 H 7.940020 8.388799 8.111161 7.339545 6.831193 33 H 9.098683 10.063243 10.119443 9.214425 8.156627 34 H 5.101077 5.995404 5.840149 4.722243 3.528094 35 H 6.800794 8.069979 8.397427 7.540836 6.166305 36 H 2.928290 4.248912 5.272148 5.287059 4.290786 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244157 9.036099 8.656838 7.381821 6.399248 42 H 11.916354 12.911694 12.736607 11.525911 10.407258 43 H 11.054638 12.213253 12.312954 11.263356 10.000955 44 H 7.088643 8.245729 8.555091 7.776960 6.541114 45 H 5.419257 6.517943 6.812273 6.091283 4.901650 46 H 6.433254 7.420250 7.299564 6.144509 4.914665 47 H 6.774067 7.930418 8.086461 7.124111 5.812662 48 H 7.825999 8.928271 8.927700 7.816112 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617059 5.600419 6.418140 7.181275 7.195001 33 H 3.148039 3.671393 4.079993 4.070436 3.593769 34 H 3.193334 3.609408 4.993904 5.875525 5.631651 35 H 2.762247 4.039791 4.996889 5.053580 4.100513 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335456 9.140016 10.509810 11.159182 10.518721 38 H 10.049602 10.624900 12.010018 12.843277 12.381185 39 H 8.134118 8.165324 9.447609 10.583606 10.567271 40 H 5.881383 6.107190 7.446006 8.457253 8.301763 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991295 4.929830 4.986116 4.051174 45 H 3.459951 4.486555 5.711445 6.135336 5.431461 46 H 3.321365 3.651461 4.732511 5.438061 5.221074 47 H 4.004028 4.723067 5.635206 5.956307 5.402182 48 H 2.662844 3.187456 3.923789 4.232182 3.844642 31 32 33 34 35 31 C 0.000000 32 H 6.462249 0.000000 33 H 3.094469 4.161885 0.000000 34 H 4.431164 5.025813 4.972421 0.000000 35 H 2.829447 7.117592 4.766479 3.474617 0.000000 36 H 7.850861 8.751721 8.539448 5.213482 5.205135 37 H 9.141944 8.403218 9.278384 5.631136 6.814878 38 H 11.035674 9.149054 10.906054 7.020043 8.938923 39 H 9.429254 7.385723 9.487492 5.010193 8.078587 40 H 7.113789 6.459195 7.565738 2.740090 5.624279 41 H 3.368893 5.262536 4.235276 3.170663 4.520357 42 H 3.389605 7.961210 4.837411 6.929718 6.060475 43 H 2.135752 7.984411 4.096574 6.552621 4.572644 44 H 2.806451 5.153991 2.676928 3.641783 2.557000 45 H 4.104404 4.599012 3.786427 2.555018 3.024797 46 H 4.246087 7.405777 6.245007 2.639542 3.062179 47 H 4.424393 8.587175 6.821986 3.871033 2.512282 48 H 3.062547 7.870445 5.725242 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301635 4.959088 4.305484 0.000000 40 H 4.763452 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801716 10.082855 7.316259 5.416246 42 H 11.087530 12.242311 13.914821 11.558832 9.475840 43 H 9.723425 11.167111 13.133740 11.532077 9.223447 44 H 6.023899 7.103689 9.055076 8.290336 6.096540 45 H 4.826082 5.525878 7.338643 6.660631 4.587107 46 H 5.803139 6.868300 8.444937 6.372330 4.036988 47 H 5.371097 6.958229 8.858591 7.544095 5.157616 48 H 6.700428 8.105743 9.917381 8.081601 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477532 5.986095 4.529431 0.000000 45 H 4.562596 7.194342 6.082806 1.772396 0.000000 46 H 3.490520 6.393227 6.056353 4.762131 4.403987 47 H 4.891513 6.870274 5.982082 4.903901 4.822650 48 H 3.550608 5.129080 4.542024 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602658313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000031 0.000000605 0.000000204 2 9 0.000000303 0.000001050 0.000000646 3 9 -0.000000318 0.000000502 -0.000000046 4 8 -0.000000139 -0.000000037 -0.000000083 5 7 0.000000616 -0.000000135 0.000000426 6 7 0.000000616 -0.000000533 0.000000217 7 7 0.000000972 -0.000000393 0.000000540 8 7 -0.000000258 0.000000134 -0.000000272 9 7 -0.000000471 -0.000002037 -0.000001139 10 6 0.000000819 -0.000000669 0.000000329 11 6 0.000000845 -0.000000100 0.000000585 12 6 0.000000443 0.000000144 0.000000444 13 6 0.000000007 0.000000319 0.000000150 14 6 -0.000000139 0.000000631 0.000000160 15 6 -0.000000539 0.000000764 -0.000000122 16 6 0.000000006 0.000000351 0.000000051 17 6 -0.000000143 0.000000208 0.000000098 18 6 -0.000000208 -0.000000160 -0.000000194 19 6 -0.000000501 -0.000001647 -0.000001034 20 6 -0.000000195 -0.000000541 -0.000000347 21 6 -0.000000073 -0.000000742 -0.000000214 22 6 -0.000000018 -0.000001157 -0.000000602 23 6 -0.000000323 -0.000001329 -0.000000748 24 6 -0.000000469 -0.000001145 -0.000000602 25 6 -0.000000264 -0.000000794 -0.000000576 26 6 0.000000026 0.000000558 0.000000228 27 6 -0.000000178 0.000000449 0.000000085 28 6 -0.000000142 0.000000605 0.000000148 29 6 -0.000000045 0.000000988 0.000000339 30 6 0.000000129 0.000001125 0.000000514 31 6 0.000000211 0.000000887 0.000000525 32 1 0.000000873 -0.000001005 0.000000263 33 1 0.000000813 0.000000243 0.000000671 34 1 -0.000000166 -0.000000071 -0.000000186 35 1 -0.000000011 0.000000863 0.000000329 36 1 -0.000000024 0.000000124 0.000000055 37 1 0.000000024 -0.000000549 -0.000000187 38 1 -0.000000074 -0.000001245 -0.000000561 39 1 -0.000000613 -0.000001294 -0.000000935 40 1 -0.000000490 -0.000000602 -0.000000601 41 1 -0.000000245 0.000000166 -0.000000134 42 1 -0.000000047 0.000001140 0.000000401 43 1 0.000000237 0.000001397 0.000000714 44 1 0.000000605 0.000000451 0.000000562 45 1 0.000000447 0.000000005 0.000000335 46 1 -0.000000692 0.000000534 -0.000000296 47 1 -0.000000674 0.000000977 -0.000000117 48 1 -0.000000566 0.000000967 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000197 RMS 0.000000043 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= 7.28D-12 DEPred=-3.44D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.43697098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A29 1.88485 -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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 -0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07519 -0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 -0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 -0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00001 0.00001 1.27961 D6 -0.82508 0.00000 0.00000 0.00001 0.00001 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00001 0.00001 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10849 -0.00000 0.00000 -0.00000 -0.00000 -3.10850 D13 0.04392 -0.00000 0.00000 -0.00000 -0.00000 0.04391 D14 -1.56081 -0.00000 0.00000 0.00000 0.00000 -1.56081 D15 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 D16 0.53667 -0.00000 0.00000 0.00000 0.00000 0.53667 D17 1.54077 -0.00000 0.00000 0.00001 0.00001 1.54077 D18 -0.60481 -0.00000 0.00000 0.00001 0.00001 -0.60480 D19 -2.64494 0.00000 0.00000 0.00001 0.00001 -2.64493 D20 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D25 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 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 3.14147 -0.00000 0.00000 -0.00000 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0.00000 0.00081 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 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.781974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964481 7.976618 6.695393 2 9 0 -1.994766 10.815123 2.800203 3 9 0 2.387004 9.360153 -0.036052 4 8 0 1.081040 8.426400 4.479613 5 7 0 1.111816 11.204086 5.090516 6 7 0 2.122450 10.931607 5.940775 7 7 0 2.691238 12.623095 4.552816 8 7 0 -0.489712 7.380870 6.490456 9 7 0 3.765513 4.212364 11.970400 10 6 0 3.042666 11.807319 5.578967 11 6 0 1.467945 12.209530 4.271979 12 6 0 -0.110356 10.433932 5.116186 13 6 0 -0.055255 9.193685 4.184245 14 6 0 -1.352893 8.342840 4.379037 15 6 0 -1.366119 7.118931 3.456156 16 6 0 -1.476018 7.894197 5.808476 17 6 0 -2.183958 7.277364 8.050519 18 6 0 -0.864686 7.031802 7.769190 19 6 0 2.980418 4.692438 11.260113 20 6 0 0.122881 6.437197 8.679387 21 6 0 -0.115378 6.360310 10.059259 22 6 0 0.815468 5.786664 10.908696 23 6 0 2.015176 5.282143 10.387288 24 6 0 2.268692 5.360171 9.011598 25 6 0 1.328062 5.933181 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185382 9.289439 1.978300 28 6 0 1.299925 9.719921 0.665796 29 6 0 0.336117 10.505725 0.054413 30 6 0 -0.782374 10.869063 0.796874 31 6 0 -0.895018 10.438597 2.108452 32 1 0 4.000048 11.862276 6.079871 33 1 0 0.813309 12.606022 3.508331 34 1 0 0.898012 7.979861 5.329456 35 1 0 -2.211511 8.977295 4.142466 36 1 0 -2.733953 7.070013 8.957313 37 1 0 -1.029264 6.766995 10.479614 38 1 0 0.623749 5.734151 11.974942 39 1 0 3.197078 4.969536 8.608857 40 1 0 1.518917 5.987292 7.104951 41 1 0 1.958311 8.675434 2.423419 42 1 0 0.459686 10.823438 -0.974743 43 1 0 -1.569167 11.481940 0.371099 44 1 0 -0.941536 11.084422 4.839186 45 1 0 -0.251355 10.109634 6.148701 46 1 0 -0.485222 6.498882 3.638148 47 1 0 -2.260573 6.517135 3.635749 48 1 0 -1.365650 7.427272 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916295 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441357 3.879133 5.595346 2.844237 0.000000 6 N 5.931128 5.179597 6.185622 3.081492 1.348542 7 N 7.626765 5.319685 5.638888 4.495592 2.190270 8 N 2.553703 5.260916 7.401916 2.757514 4.375122 9 N 9.342812 12.683443 13.136016 9.004242 10.161647 10 C 7.211553 5.837953 6.160110 4.060439 2.081023 11 C 6.590666 4.012588 5.246213 3.808527 1.344526 12 C 4.083909 3.009997 5.825407 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002815 5.874927 2.437442 3.842879 15 C 3.712553 3.806219 5.595044 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930471 4.262360 17 C 1.713050 6.333825 9.519682 4.973114 5.919703 18 C 2.540641 6.346765 8.770206 4.068423 5.337584 19 C 8.183174 11.567618 12.236955 7.970276 9.162814 20 C 3.979680 7.629905 9.467249 4.744797 6.048240 21 C 4.695257 8.721888 10.824799 6.068986 7.046742 22 C 6.069254 9.946379 11.620115 6.954987 7.955344 23 C 6.759236 10.210648 11.198859 6.757188 7.996327 24 C 6.292591 9.301343 9.893120 5.599211 7.131941 25 C 4.977814 7.982401 8.956521 4.461236 6.108834 26 C 5.260863 2.372478 3.623988 2.357417 3.010352 27 C 6.418398 3.621682 2.346596 2.648072 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670791 29 C 7.835365 3.614983 2.350884 4.945795 5.143127 30 C 6.922453 2.342249 3.607704 4.795986 4.704845 31 C 5.602146 1.352677 4.066154 3.684582 3.675059 32 H 7.998867 6.913071 6.801989 4.784002 3.123128 33 H 6.772034 3.405004 5.057156 4.299338 2.134911 34 H 4.096907 4.775353 5.736809 0.977307 3.240128 35 H 2.843546 2.286101 6.225185 3.355301 4.111192 36 H 2.447726 7.244464 10.599508 6.036867 6.843436 37 H 4.419116 8.734579 11.356698 6.573204 7.301668 38 H 6.765922 10.809659 12.669687 7.977298 8.806459 39 H 7.118195 9.739948 9.729758 5.786033 7.456316 40 H 4.921994 7.361030 7.945042 3.610178 5.607015 41 H 6.555302 4.510771 2.588748 2.249346 3.771478 42 H 8.869064 4.502735 2.595553 5.990148 6.112082 43 H 7.364161 2.554668 4.507664 5.765397 5.434866 44 H 4.146837 2.310685 6.149815 3.359343 2.072134 45 H 3.494236 3.840525 6.765636 2.719266 2.043480 46 H 4.204424 4.648743 5.471407 2.622321 5.176760 47 H 3.462225 4.386512 6.569995 3.940022 5.954566 48 H 4.608837 3.468039 4.877594 3.358109 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176288 11.265656 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952702 0.000000 11 C 2.201441 1.321495 5.663040 11.335747 2.085602 12 C 2.431677 3.599826 3.369527 10.035463 3.470145 13 C 3.293656 4.409073 2.965410 10.001802 4.286426 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734103 6.925361 3.169176 10.357322 6.776776 16 C 4.710874 6.426911 1.304377 8.888129 5.981948 17 C 6.029068 8.036062 2.305424 7.756023 7.344839 18 C 5.241618 7.365610 1.377539 6.858436 6.547522 19 C 8.243707 10.390706 6.482214 1.162477 9.104990 20 C 5.630097 7.867043 2.461140 5.389751 6.853901 21 C 6.547255 8.798891 3.730687 4.829850 7.727624 22 C 7.270412 9.521161 4.875022 3.508333 8.343543 23 C 7.190232 9.401473 5.085707 2.591207 8.170288 24 C 6.363351 8.532839 4.248314 3.508909 7.344911 25 C 5.530705 7.726810 2.867741 4.831016 6.645554 26 C 4.018175 4.363534 4.421578 11.335383 4.647605 27 C 4.390446 4.473142 5.177656 11.501122 4.770118 28 C 5.474499 5.047088 6.526915 12.814303 5.615481 29 C 6.166167 5.501407 7.202038 13.905318 6.288103 30 C 5.907760 5.408300 6.683563 13.778338 6.195132 31 C 4.902537 4.858825 5.358724 12.559639 5.424318 32 H 2.100207 2.150286 6.356849 9.657871 1.081900 33 H 3.230217 2.148920 6.155741 12.279072 3.145710 34 H 3.253577 5.037703 1.905909 8.155901 4.394455 35 H 5.082959 6.123495 3.320575 10.941020 6.138318 36 H 6.898990 8.925750 3.349423 7.712840 8.199062 37 H 6.919418 9.124854 4.072019 5.633691 8.124150 38 H 8.103755 10.335377 5.833616 3.490921 9.145657 39 H 6.619651 8.676653 4.888208 3.492334 7.480599 40 H 5.115253 7.205665 2.520765 5.645366 6.206702 41 H 4.181991 4.544837 4.920315 10.692512 4.576244 42 H 7.113429 6.226757 8.275374 14.906761 7.112730 43 H 6.704639 6.077832 7.445167 14.691811 6.963962 44 H 3.259579 3.955574 4.080090 10.965204 4.116274 45 H 2.520679 4.186070 2.760392 9.208974 3.749307 46 H 5.634811 6.959346 2.985562 9.629295 6.662752 47 H 6.634124 7.914808 3.468622 10.540023 7.738636 48 H 6.076925 6.932240 4.175809 11.318458 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883169 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782683 4.811626 3.912249 4.669276 18 C 6.669372 4.379718 4.263889 3.667465 4.342958 19 C 10.374405 8.959101 8.918769 8.913598 9.256457 20 C 7.386086 5.359542 5.276008 4.929745 5.473940 21 C 8.379314 6.405341 6.522838 6.142213 6.763197 22 C 9.258777 7.483811 7.588425 7.339773 7.878744 23 C 9.256628 7.670941 7.620012 7.537296 7.927644 24 C 8.367730 6.824746 6.587860 6.593391 6.867898 25 C 7.390100 5.626453 5.332703 5.231831 5.558170 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723941 3.582615 2.532694 3.619727 3.661327 28 C 4.385310 4.722783 3.806957 4.766755 4.653928 29 C 4.687414 5.081932 4.350877 5.121835 5.093116 30 C 4.351683 4.392881 3.848360 4.420315 4.634223 31 C 3.660690 3.108405 2.562015 3.123684 3.613644 32 H 3.130592 4.456936 5.211551 6.628216 7.627513 33 H 1.081163 2.855929 3.585430 4.860585 5.904303 34 H 4.396952 2.661721 1.921873 2.470146 3.062147 35 H 4.899236 2.735832 2.167489 1.093492 2.153886 36 H 8.125451 5.740512 5.870911 4.948538 5.668871 37 H 8.625078 6.561796 6.816831 6.309125 7.040333 38 H 10.098458 8.346820 8.551280 8.271043 8.857027 39 H 8.614867 7.279938 6.928080 7.069143 7.210617 40 H 6.837001 5.136373 4.614054 4.607223 4.787248 41 H 4.018392 3.823964 2.724617 3.859939 3.813277 42 H 5.519596 6.129934 5.434742 6.172663 6.057210 43 H 4.997029 5.073687 4.697672 5.095517 5.347396 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299643 1.091392 2.176352 2.732519 4.175739 46 H 6.068616 4.220159 2.782994 2.168398 1.092502 47 H 6.834471 4.707061 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025731 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942205 3.762444 2.451172 2.423810 25 C 4.158053 3.762393 2.485250 3.716594 1.401809 26 C 3.860725 6.240627 5.749225 10.281076 6.755799 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846485 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214628 7.958928 12.719618 9.088175 31 C 4.527882 6.852950 6.606899 11.479993 7.760444 32 H 6.768058 7.946496 7.060660 8.903995 7.156911 33 H 5.721275 7.616409 7.214050 11.287662 8.079041 34 H 2.423389 4.170878 3.155665 7.093395 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699573 36 H 3.489535 1.080632 2.215233 6.603770 2.939252 37 H 4.825940 2.737571 2.728298 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183332 5.881612 4.632052 2.674488 3.407300 40 H 3.779784 4.033568 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746595 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515032 8.776669 8.662088 13.614943 9.866108 44 H 3.376794 5.133222 5.001456 9.872562 6.121832 45 H 2.554156 3.920921 3.532026 8.118923 4.475625 46 H 2.763857 4.791739 4.182523 8.565527 5.078157 47 H 2.689344 4.480404 4.393030 9.430187 5.579026 48 H 3.434342 5.703702 5.399232 10.233807 6.521395 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029991 9.070184 9.021982 7.912648 6.702642 27 C 8.693311 9.599908 9.351901 8.128959 7.045061 28 C 10.076071 10.982814 10.710409 9.465640 8.406337 29 C 10.839061 11.845453 11.699288 10.509173 9.368520 30 C 10.323057 11.429472 11.446222 10.350777 9.121012 31 C 8.969704 10.100026 10.178279 9.135255 7.873621 32 H 7.940018 8.388812 8.111208 7.339617 6.831252 33 H 9.098683 10.063253 10.119473 9.214469 8.156664 34 H 5.101072 5.995402 5.840154 4.722257 3.528108 35 H 6.800795 8.069981 8.397429 7.540838 6.166307 36 H 2.928292 4.248914 5.272146 5.287056 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656839 7.381829 6.399257 42 H 11.916350 12.911692 12.736610 11.525918 10.407264 43 H 11.054638 12.213255 12.312962 11.263367 10.000963 44 H 7.088648 8.245742 8.555116 7.776994 6.541143 45 H 5.419261 6.517955 6.812301 6.091323 4.901687 46 H 6.433246 7.420237 7.299543 6.144483 4.914640 47 H 6.774063 7.930408 8.086440 7.124083 5.812636 48 H 7.825994 8.928262 8.927685 7.816092 6.534626 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600422 6.418144 7.181279 7.195005 33 H 3.148044 3.671397 4.079998 4.070443 3.593777 34 H 3.193333 3.609407 4.993903 5.875525 5.631650 35 H 2.762248 4.039793 4.996890 5.053581 4.100513 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335448 9.140006 10.509801 11.159174 10.518715 38 H 10.049600 10.624893 12.010011 12.843273 12.381184 39 H 8.134135 8.165339 9.447622 10.583619 10.567286 40 H 5.881399 6.107206 7.446019 8.457265 8.301775 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051173 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651468 4.732517 5.438064 5.221074 47 H 4.004030 4.723072 5.635211 5.956308 5.402181 48 H 2.662846 3.187462 3.923794 4.232184 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462253 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025823 4.972428 0.000000 35 H 2.829447 7.117593 4.766480 3.474615 0.000000 36 H 7.850856 8.751699 8.539431 5.213477 5.205135 37 H 9.141938 8.403190 9.278367 5.631124 6.814879 38 H 11.035674 9.149053 10.906056 7.020037 8.938925 39 H 9.429270 7.385824 9.487552 5.010213 8.078590 40 H 7.113803 6.459275 7.565788 2.740116 5.624280 41 H 3.368893 5.262537 4.235279 3.170663 4.520360 42 H 3.389605 7.961215 4.837418 6.929718 6.060476 43 H 2.135752 7.984416 4.096582 6.552620 4.572643 44 H 2.806450 5.153990 2.676924 3.641785 2.556999 45 H 4.104403 4.599013 3.786425 2.555022 3.024794 46 H 4.246087 7.405785 6.245014 2.639537 3.062179 47 H 4.424391 8.587179 6.821989 3.871030 2.512281 48 H 3.062546 7.870450 5.725247 3.737046 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305468 0.000000 38 H 4.707948 2.456670 0.000000 39 H 6.301631 4.959089 4.305484 0.000000 40 H 4.763448 4.299944 4.958046 2.472607 0.000000 41 H 8.202835 8.801705 10.082847 7.316274 5.416264 42 H 11.087528 12.242303 13.914817 11.558844 9.475850 43 H 9.723420 11.167106 13.133741 11.532092 9.223458 44 H 6.023887 7.103682 9.055084 8.290379 6.096577 45 H 4.826064 5.525865 7.338648 6.660681 4.587154 46 H 5.803146 6.868298 8.444926 6.372298 4.036957 47 H 5.371109 6.958236 8.858585 7.544058 5.157581 48 H 6.700435 8.105743 9.917374 8.081576 5.697136 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986093 4.529431 0.000000 45 H 4.562596 7.194341 6.082806 1.772397 0.000000 46 H 3.490529 6.393230 6.056353 4.762131 4.403987 47 H 4.891521 6.870275 5.982078 4.903900 4.822648 48 H 3.550615 5.129082 4.542021 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596751429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000010 0.000010 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000575 0.000000272 2 9 0.000000328 0.000001073 0.000000628 3 9 -0.000000312 0.000000475 -0.000000045 4 8 -0.000000104 0.000000038 -0.000000066 5 7 0.000000588 -0.000000253 0.000000488 6 7 0.000000608 -0.000000462 0.000000276 7 7 0.000001046 -0.000000453 0.000000561 8 7 -0.000000034 -0.000000117 -0.000000058 9 7 -0.000000422 -0.000002047 -0.000001087 10 6 0.000000839 -0.000000673 0.000000285 11 6 0.000000725 -0.000000066 0.000000554 12 6 0.000000509 0.000000235 0.000000307 13 6 0.000000093 0.000000355 0.000000165 14 6 -0.000000163 0.000000562 0.000000104 15 6 -0.000000565 0.000000839 -0.000000060 16 6 -0.000000396 0.000000442 0.000000092 17 6 -0.000000051 0.000000120 -0.000000081 18 6 -0.000000134 -0.000000048 -0.000000131 19 6 -0.000000390 -0.000001705 -0.000000966 20 6 -0.000000216 -0.000000521 -0.000000413 21 6 -0.000000121 -0.000000719 -0.000000364 22 6 -0.000000188 -0.000001114 -0.000000518 23 6 -0.000000306 -0.000001331 -0.000000717 24 6 -0.000000434 -0.000001126 -0.000000778 25 6 -0.000000438 -0.000000712 -0.000000606 26 6 0.000000029 0.000000544 0.000000227 27 6 -0.000000120 0.000000394 0.000000043 28 6 -0.000000208 0.000000686 0.000000072 29 6 0.000000016 0.000000963 0.000000383 30 6 0.000000135 0.000001129 0.000000566 31 6 0.000000086 0.000000951 0.000000401 32 1 0.000000890 -0.000001050 0.000000242 33 1 0.000000818 0.000000258 0.000000686 34 1 -0.000000111 -0.000000176 -0.000000130 35 1 -0.000000004 0.000000876 0.000000330 36 1 -0.000000034 0.000000137 0.000000006 37 1 0.000000056 -0.000000586 -0.000000196 38 1 -0.000000078 -0.000001254 -0.000000530 39 1 -0.000000568 -0.000001273 -0.000000928 40 1 -0.000000461 -0.000000583 -0.000000559 41 1 -0.000000270 0.000000131 -0.000000114 42 1 -0.000000049 0.000001138 0.000000413 43 1 0.000000253 0.000001402 0.000000720 44 1 0.000000547 0.000000407 0.000000647 45 1 0.000000480 0.000000048 0.000000331 46 1 -0.000000656 0.000000536 -0.000000282 47 1 -0.000000665 0.000000974 -0.000000122 48 1 -0.000000566 0.000000981 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 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 0.000000165 RMS 0.000000037 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= -1.91D-11 DEPred=-8.78D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.34462571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.450406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976597 6.695385 2 9 0 -1.994763 10.815135 2.800212 3 9 0 2.386992 9.360148 -0.036058 4 8 0 1.081035 8.426392 4.479608 5 7 0 1.111825 11.204072 5.090521 6 7 0 2.122456 10.931587 5.940781 7 7 0 2.691260 12.623067 4.552819 8 7 0 -0.489716 7.380870 6.490453 9 7 0 3.765527 4.212408 11.970408 10 6 0 3.042680 11.807290 5.578971 11 6 0 1.467963 12.209513 4.271982 12 6 0 -0.110352 10.433927 5.116190 13 6 0 -0.055258 9.193682 4.184244 14 6 0 -1.352898 8.342841 4.379035 15 6 0 -1.366130 7.118937 3.456149 16 6 0 -1.476024 7.894192 5.808473 17 6 0 -2.183967 7.277344 8.050510 18 6 0 -0.864692 7.031794 7.769185 19 6 0 2.980428 4.692472 11.260119 20 6 0 0.122879 6.437198 8.679384 21 6 0 -0.115390 6.360295 10.059254 22 6 0 0.815460 5.786659 10.908693 23 6 0 2.015181 5.282165 10.387291 24 6 0 2.268706 5.360208 9.011603 25 6 0 1.328072 5.933207 8.170884 26 6 0 0.068977 9.646647 2.734864 27 6 0 1.185375 9.289435 1.978297 28 6 0 1.299918 9.719920 0.665794 29 6 0 0.336113 10.505733 0.054416 30 6 0 -0.782374 10.869075 0.796880 31 6 0 -0.895019 10.438605 2.108457 32 1 0 4.000063 11.862238 6.079876 33 1 0 0.813331 12.606009 3.508333 34 1 0 0.898008 7.979854 5.329452 35 1 0 -2.211515 8.977300 4.142468 36 1 0 -2.733963 7.069985 8.957302 37 1 0 -1.029286 6.766960 10.479605 38 1 0 0.623734 5.734135 11.974938 39 1 0 3.197103 4.969593 8.608866 40 1 0 1.518935 5.987330 7.104956 41 1 0 1.958300 8.675423 2.423412 42 1 0 0.459682 10.823449 -0.974740 43 1 0 -1.569164 11.481958 0.371109 44 1 0 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6.333830 9.519681 4.973117 5.919711 18 C 2.540641 6.346765 8.770205 4.068424 5.337580 19 C 8.183175 11.567608 12.236952 7.970269 9.162781 20 C 3.979680 7.629902 9.467247 4.744794 6.048226 21 C 4.695256 8.721888 10.824803 6.068990 7.046739 22 C 6.069253 9.946376 11.620117 6.954988 7.955333 23 C 6.759236 10.210640 11.198857 6.757182 7.996299 24 C 6.292592 9.301332 9.893113 5.599199 7.131901 25 C 4.977815 7.982392 8.956514 4.461224 6.108798 26 C 5.260867 2.372478 3.623988 2.357418 3.010353 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670792 29 C 7.835367 3.614983 2.350884 4.945795 5.143128 30 C 6.922458 2.342249 3.607704 4.795986 4.704845 31 C 5.602152 1.352677 4.066154 3.684582 3.675060 32 H 7.998880 6.913072 6.801992 4.783996 3.123128 33 H 6.772052 3.405005 5.057147 4.299330 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240122 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843446 37 H 4.419114 8.734584 11.356705 6.573213 7.301681 38 H 6.765921 10.809658 12.669691 7.977302 8.806455 39 H 7.118197 9.739933 9.729746 5.786015 7.456263 40 H 4.921996 7.361019 7.945030 3.610157 5.606967 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112083 43 H 7.364167 2.554668 4.507664 5.765397 5.434867 44 H 4.146854 2.310685 6.149817 3.359343 2.072134 45 H 3.494253 3.840524 6.765637 2.719266 2.043480 46 H 4.204416 4.648743 5.471400 2.622319 5.176757 47 H 3.462212 4.386516 6.569990 3.940022 5.954566 48 H 4.608829 3.468040 4.877590 3.358110 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442204 6.430681 0.000000 9 N 9.176244 11.265605 7.627330 0.000000 10 C 1.320823 1.357194 5.736010 9.952648 0.000000 11 C 2.201441 1.321496 5.663030 11.335707 2.085602 12 C 2.431676 3.599826 3.369521 10.035440 3.470145 13 C 3.293656 4.409069 2.965407 10.001792 4.286424 14 C 4.606381 5.891159 2.475592 10.044287 5.723929 15 C 5.734102 6.925355 3.169182 10.357337 6.776772 16 C 4.710874 6.426911 1.304377 8.888129 5.981947 17 C 6.029074 8.036071 2.305424 7.756024 7.344846 18 C 5.241612 7.365604 1.377539 6.858436 6.547515 19 C 8.243666 10.390661 6.482214 1.162477 9.104941 20 C 5.630079 7.867026 2.461139 5.389751 6.853881 21 C 6.547250 8.798887 3.730688 4.829850 7.727619 22 C 7.270397 9.521147 4.875022 3.508333 8.343527 23 C 7.190197 9.401435 5.085707 2.591207 8.170248 24 C 6.363301 8.532785 4.248314 3.508909 7.344853 25 C 5.530661 7.726765 2.867740 4.831016 6.645505 26 C 4.018177 4.363531 4.421576 11.335375 4.647605 27 C 4.390451 4.473137 5.177654 11.501116 4.770118 28 C 5.474504 5.047084 6.526914 12.814298 5.615482 29 C 6.166171 5.501404 7.202037 13.905311 6.288105 30 C 5.907763 5.408299 6.683562 13.778329 6.195134 31 C 4.902539 4.858824 5.358722 12.559630 5.424319 32 H 2.100207 2.150286 6.356835 9.657809 1.081900 33 H 3.230217 2.148920 6.155733 12.279036 3.145710 34 H 3.253571 5.037692 1.905908 8.155894 4.394445 35 H 5.082958 6.123495 3.320574 10.941018 6.138317 36 H 6.898999 8.925762 3.349423 7.712842 8.199072 37 H 6.919431 9.124869 4.072021 5.633690 8.124164 38 H 8.103748 10.335371 5.833617 3.490922 9.145650 39 H 6.619585 8.676581 4.888207 3.492335 7.480522 40 H 5.115195 7.205605 2.520763 5.645366 6.206638 41 H 4.181997 4.544832 4.920313 10.692507 4.576245 42 H 7.113433 6.226755 8.275374 14.906754 7.112731 43 H 6.704641 6.077832 7.445167 14.691802 6.963963 44 H 3.259579 3.955577 4.080084 10.965180 4.116276 45 H 2.520677 4.186071 2.760384 9.208949 3.749306 46 H 5.634808 6.959337 2.985570 9.629314 6.662746 47 H 6.634123 7.914804 3.468628 10.540042 7.738632 48 H 6.076925 6.932235 4.175814 11.318473 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379813 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883165 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811629 3.912248 4.669272 18 C 6.669368 4.379716 4.263888 3.667465 4.342961 19 C 10.374368 8.959079 8.918760 8.913598 9.256471 20 C 7.386072 5.359533 5.276004 4.929745 5.473947 21 C 8.379312 6.405340 6.522839 6.142214 6.763200 22 C 9.258766 7.483804 7.588423 7.339774 7.878751 23 C 9.256597 7.670922 7.620004 7.537296 7.927655 24 C 8.367686 6.824719 6.587847 6.593391 6.867913 25 C 7.390062 5.626429 5.332691 5.231831 5.558184 26 C 3.299723 2.514494 1.523586 2.534746 2.994847 27 C 3.723936 3.582616 2.532694 3.619726 3.661323 28 C 4.385306 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093114 30 C 4.351681 4.392881 3.848360 4.420316 4.634223 31 C 3.660688 3.108405 2.562016 3.123685 3.613644 32 H 3.130592 4.456936 5.211549 6.628213 7.627508 33 H 1.081163 2.855930 3.585426 4.860584 5.904299 34 H 4.396943 2.661719 1.921873 2.470148 3.062150 35 H 4.899237 2.735832 2.167489 1.093492 2.153886 36 H 8.125463 5.740521 5.870914 4.948538 5.668866 37 H 8.625092 6.561807 6.816838 6.309126 7.040333 38 H 10.098454 8.346818 8.551281 8.271044 8.857031 39 H 8.614808 7.279903 6.928063 7.069143 7.210635 40 H 6.836951 5.136340 4.614036 4.607223 4.787267 41 H 4.018386 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057209 43 H 4.997028 5.073687 4.697672 5.095518 5.347397 44 H 2.719045 1.091203 2.188455 2.810202 4.221158 45 H 3.299643 1.091392 2.176351 2.732519 4.175740 46 H 6.068609 4.220158 2.782992 2.168397 1.092503 47 H 6.834469 4.707062 3.511152 2.170152 1.092914 48 H 5.862961 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025730 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203280 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762394 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755797 27 C 4.868264 7.229989 6.544776 10.512207 7.359940 28 C 6.122605 8.522774 7.897450 11.846480 8.739526 29 C 6.573672 8.983920 8.545633 12.897836 9.538790 30 C 5.869169 8.214630 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606899 11.479985 7.760442 32 H 6.768056 7.946502 7.060651 8.903939 7.156889 33 H 5.721277 7.616419 7.214048 11.287629 8.079030 34 H 2.423392 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603772 2.939252 37 H 4.825941 2.737568 2.728297 4.581540 2.162643 38 H 6.862953 5.066144 4.646256 2.673954 3.406733 39 H 6.183332 5.881614 4.632053 2.674488 3.407300 40 H 3.779784 4.033571 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264829 9.746591 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609182 43 H 6.515034 8.776672 8.662088 13.614935 9.866106 44 H 3.376797 5.133230 5.001454 9.872540 6.121823 45 H 2.554159 3.920931 3.532024 8.118899 4.475614 46 H 2.763857 4.791736 4.182528 8.565545 5.078167 47 H 2.689343 4.480397 4.393033 9.430205 5.579034 48 H 3.434342 5.703699 5.399235 10.233821 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029993 9.070184 9.021976 7.912637 6.702632 27 C 8.693314 9.599909 9.351896 8.128950 7.045053 28 C 10.076074 10.982815 10.710405 9.465631 8.406330 29 C 10.839063 11.845453 11.699283 10.509165 9.368513 30 C 10.323058 11.429471 11.446216 10.350767 9.121004 31 C 8.969705 10.100025 10.178272 9.135245 7.873612 32 H 7.940011 8.388792 8.111162 7.339552 6.831198 33 H 9.098683 10.063243 10.119446 9.214431 8.156631 34 H 5.101075 5.995403 5.840148 4.722245 3.528095 35 H 6.800795 8.069980 8.397428 7.540836 6.166305 36 H 2.928290 4.248913 5.272148 5.287059 4.290786 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244155 9.036096 8.656835 7.381820 6.399248 42 H 11.916352 12.911693 12.736606 11.525910 10.407257 43 H 11.054639 12.213253 12.312955 11.263357 10.000956 44 H 7.088646 8.245734 8.555098 7.776968 6.541121 45 H 5.419259 6.517947 6.812281 6.091293 4.901659 46 H 6.433252 7.420247 7.299559 6.144503 4.914659 47 H 6.774066 7.930415 8.086455 7.124104 5.812655 48 H 7.825998 8.928268 8.927696 7.816107 6.534639 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617062 5.600423 6.418146 7.181281 7.195007 33 H 3.148038 3.671389 4.079989 4.070435 3.593772 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593929 10.024525 9.210552 37 H 8.335454 9.140013 10.509808 11.159180 10.518720 38 H 10.049601 10.624897 12.010015 12.843275 12.381185 39 H 8.134120 8.165325 9.447609 10.583606 10.567273 40 H 5.881385 6.107191 7.446006 8.457254 8.301764 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986115 4.051173 45 H 3.459950 4.486555 5.711445 6.135336 5.431460 46 H 3.321365 3.651462 4.732511 5.438060 5.221073 47 H 4.004029 4.723068 5.635207 5.956307 5.402182 48 H 2.662845 3.187458 3.923790 4.232182 3.844641 31 32 33 34 35 31 C 0.000000 32 H 6.462254 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431164 5.025813 4.972420 0.000000 35 H 2.829448 7.117592 4.766482 3.474617 0.000000 36 H 7.850860 8.751708 8.539445 5.213480 5.205135 37 H 9.141943 8.403204 9.278381 5.631133 6.814879 38 H 11.035674 9.149044 10.906054 7.020041 8.938923 39 H 9.429256 7.385736 9.487500 5.010196 8.078587 40 H 7.113791 6.459205 7.565744 2.740094 5.624279 41 H 3.368893 5.262538 4.235270 3.170663 4.520358 42 H 3.389605 7.961218 4.837410 6.929718 6.060476 43 H 2.135752 7.984418 4.096578 6.552621 4.572644 44 H 2.806450 5.153991 2.676929 3.641784 2.557001 45 H 4.104403 4.599012 3.786427 2.555020 3.024795 46 H 4.246086 7.405778 6.245006 2.639541 3.062179 47 H 4.424392 8.587175 6.821987 3.871032 2.512282 48 H 3.062546 7.870447 5.725242 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305462 0.000000 38 H 4.707947 2.456670 0.000000 39 H 6.301635 4.959088 4.305484 0.000000 40 H 4.763452 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801713 10.082851 7.316259 5.416247 42 H 11.087529 12.242309 13.914819 11.558832 9.475840 43 H 9.723424 11.167111 13.133740 11.532079 9.223448 44 H 6.023898 7.103691 9.055080 8.290345 6.096549 45 H 4.826076 5.525876 7.338645 6.660643 4.587118 46 H 5.803142 6.868300 8.444934 6.372322 4.036981 47 H 5.371101 6.958231 8.858589 7.544086 5.157608 48 H 6.700430 8.105743 9.917379 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986094 4.529431 0.000000 45 H 4.562597 7.194341 6.082806 1.772396 0.000000 46 H 3.490521 6.393227 6.056352 4.762131 4.403987 47 H 4.891515 6.870274 5.982081 4.903902 4.822649 48 H 3.550610 5.129081 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602631020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000007 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2856 2396. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 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 0.000000043 0.000000609 0.000000160 2 9 0.000000303 0.000001055 0.000000644 3 9 -0.000000316 0.000000497 -0.000000051 4 8 -0.000000157 -0.000000021 -0.000000093 5 7 0.000000618 0.000000036 0.000000307 6 7 0.000000735 -0.000000649 0.000000352 7 7 0.000000778 -0.000000452 0.000000511 8 7 -0.000000260 0.000000142 -0.000000226 9 7 -0.000000490 -0.000002023 -0.000001155 10 6 0.000000831 -0.000000659 0.000000320 11 6 0.000000913 -0.000000008 0.000000510 12 6 0.000000372 0.000000088 0.000000434 13 6 0.000000056 0.000000304 0.000000145 14 6 -0.000000160 0.000000603 0.000000188 15 6 -0.000000529 0.000000761 -0.000000121 16 6 -0.000000059 0.000000415 -0.000000007 17 6 -0.000000089 0.000000212 0.000000076 18 6 -0.000000171 -0.000000234 -0.000000094 19 6 -0.000000277 -0.000001789 -0.000000837 20 6 -0.000000191 -0.000000542 -0.000000325 21 6 -0.000000080 -0.000000722 -0.000000322 22 6 -0.000000181 -0.000001078 -0.000000546 23 6 -0.000000415 -0.000001272 -0.000000808 24 6 -0.000000452 -0.000001127 -0.000000812 25 6 -0.000000339 -0.000000766 -0.000000559 26 6 0.000000031 0.000000566 0.000000212 27 6 -0.000000193 0.000000455 0.000000087 28 6 -0.000000135 0.000000595 0.000000165 29 6 -0.000000046 0.000000990 0.000000333 30 6 0.000000115 0.000001134 0.000000525 31 6 0.000000231 0.000000879 0.000000526 32 1 0.000000880 -0.000001019 0.000000273 33 1 0.000000851 0.000000205 0.000000740 34 1 -0.000000176 -0.000000066 -0.000000186 35 1 -0.000000002 0.000000859 0.000000331 36 1 -0.000000023 0.000000113 0.000000063 37 1 0.000000041 -0.000000556 -0.000000189 38 1 -0.000000057 -0.000001254 -0.000000532 39 1 -0.000000583 -0.000001311 -0.000000921 40 1 -0.000000486 -0.000000612 -0.000000584 41 1 -0.000000249 0.000000164 -0.000000139 42 1 -0.000000046 0.000001143 0.000000397 43 1 0.000000238 0.000001401 0.000000716 44 1 0.000000617 0.000000439 0.000000571 45 1 0.000000447 0.000000012 0.000000366 46 1 -0.000000699 0.000000535 -0.000000301 47 1 -0.000000672 0.000000977 -0.000000120 48 1 -0.000000567 0.000000965 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 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 0.000000173 RMS 0.000000041 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.73D-11 DEPred=-5.45D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.13582467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045109D-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 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 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-0.00000 0.01500 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.612655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964480 7.976620 6.695392 2 9 0 -1.994765 10.815122 2.800204 3 9 0 2.387007 9.360158 -0.036051 4 8 0 1.081041 8.426400 4.479613 5 7 0 1.111813 11.204087 5.090516 6 7 0 2.122451 10.931608 5.940771 7 7 0 2.691230 12.623102 4.552816 8 7 0 -0.489712 7.380867 6.490454 9 7 0 3.765511 4.212361 11.970400 10 6 0 3.042663 11.807324 5.578963 11 6 0 1.467937 12.209535 4.271981 12 6 0 -0.110357 10.433930 5.116187 13 6 0 -0.055254 9.193683 4.184245 14 6 0 -1.352891 8.342837 4.379036 15 6 0 -1.366115 7.118929 3.456155 16 6 0 -1.476017 7.894195 5.808475 17 6 0 -2.183957 7.277366 8.050519 18 6 0 -0.864686 7.031801 7.769189 19 6 0 2.980416 4.692435 11.260114 20 6 0 0.122881 6.437196 8.679386 21 6 0 -0.115373 6.360322 10.059260 22 6 0 0.815473 5.786675 10.908697 23 6 0 2.015174 5.282141 10.387288 24 6 0 2.268685 5.360157 9.011596 25 6 0 1.328056 5.933167 8.170880 26 6 0 0.068981 9.646647 2.734864 27 6 0 1.185384 9.289440 1.978301 28 6 0 1.299928 9.719924 0.665797 29 6 0 0.336119 10.505728 0.054415 30 6 0 -0.782373 10.869064 0.796875 31 6 0 -0.895017 10.438597 2.108453 32 1 0 4.000047 11.862281 6.079865 33 1 0 0.813298 12.606029 3.508337 34 1 0 0.898013 7.979859 5.329455 35 1 0 -2.211510 8.977291 4.142464 36 1 0 -2.733952 7.070015 8.957314 37 1 0 -1.029253 6.767018 10.479616 38 1 0 0.623759 5.734172 11.974945 39 1 0 3.197067 4.969511 8.608854 40 1 0 1.518907 5.987269 7.104948 41 1 0 1.958313 8.675435 2.423420 42 1 0 0.459688 10.823441 -0.974742 43 1 0 -1.569166 11.481941 0.371100 44 1 0 -0.941538 11.084418 4.839189 45 1 0 -0.251353 10.109631 6.148702 46 1 0 -0.485218 6.498881 3.638148 47 1 0 -2.260568 6.517132 3.635746 48 1 0 -1.365645 7.427269 2.407813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916293 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634461 4.241108 4.792564 0.000000 5 N 5.441354 3.879131 5.595345 2.844239 0.000000 6 N 5.931128 5.179594 6.185615 3.081490 1.348542 7 N 7.626761 5.319680 5.638888 4.495596 2.190270 8 N 2.553703 5.260916 7.401917 2.757514 4.375124 9 N 9.342812 12.683443 13.136017 9.004243 10.161651 10 C 7.211552 5.837949 6.160104 4.060441 2.081023 11 C 6.590662 4.012584 5.246216 3.808532 1.344526 12 C 4.083905 3.009997 5.825407 2.419677 1.444818 13 C 4.031216 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002816 5.874927 2.437442 3.842879 15 C 3.712555 3.806220 5.595045 2.957283 5.049731 16 C 1.734629 4.224998 7.157547 2.930472 4.262360 17 C 1.713050 6.333823 9.519682 4.973114 5.919700 18 C 2.540641 6.346763 8.770206 4.068423 5.337584 19 C 8.183174 11.567618 12.236956 7.970276 9.162817 20 C 3.979680 7.629904 9.467249 4.744797 6.048241 21 C 4.695257 8.721883 10.824796 6.068982 7.046734 22 C 6.069254 9.946375 11.620112 6.954984 7.955338 23 C 6.759236 10.210648 11.198860 6.757188 7.996330 24 C 6.292591 9.301346 9.893125 5.599215 7.131952 25 C 4.977813 7.982404 8.956526 4.461241 6.108845 26 C 5.260862 2.372478 3.623988 2.357417 3.010351 27 C 6.418397 3.621681 2.346596 2.648073 3.654746 28 C 7.588169 4.075556 1.343042 4.033151 4.670789 29 C 7.835364 3.614983 2.350884 4.945796 5.143124 30 C 6.922451 2.342249 3.607704 4.795986 4.704842 31 C 5.602144 1.352677 4.066154 3.684582 3.675057 32 H 7.998868 6.913067 6.801981 4.784003 3.123128 33 H 6.772027 3.404999 5.057166 4.299344 2.134911 34 H 4.096907 4.775353 5.736809 0.977307 3.240130 35 H 2.843546 2.286101 6.225185 3.355301 4.111192 36 H 2.447726 7.244461 10.599508 6.036866 6.843433 37 H 4.419116 8.734570 11.356692 6.573197 7.301653 38 H 6.765923 10.809653 12.669682 7.977293 8.806448 39 H 7.118195 9.739954 9.729766 5.786041 7.456334 40 H 4.921993 7.361037 7.945051 3.610189 5.607035 41 H 6.555302 4.510771 2.588748 2.249346 3.771478 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364160 2.554668 4.507664 5.765397 5.434863 44 H 4.146830 2.310686 6.149817 3.359343 2.072133 45 H 3.494233 3.840526 6.765635 2.719265 2.043480 46 H 4.204426 4.648744 5.471409 2.622320 5.176760 47 H 3.462229 4.386513 6.569996 3.940022 5.954566 48 H 4.608839 3.468041 4.877594 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442218 6.430696 0.000000 9 N 9.176293 11.265665 7.627330 0.000000 10 C 1.320823 1.357194 5.736027 9.952711 0.000000 11 C 2.201441 1.321495 5.663042 11.335753 2.085602 12 C 2.431677 3.599826 3.369527 10.035463 3.470145 13 C 3.293655 4.409074 2.965410 10.001802 4.286426 14 C 4.606382 5.891161 2.475591 10.044286 5.723931 15 C 5.734102 6.925362 3.169175 10.357321 6.776775 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029069 8.036061 2.305424 7.756023 7.344840 18 C 5.241621 7.365612 1.377539 6.858436 6.547525 19 C 8.243712 10.390714 6.482214 1.162477 9.104998 20 C 5.630100 7.867047 2.461140 5.389751 6.853906 21 C 6.547249 8.798884 3.730686 4.829850 7.727618 22 C 7.270407 9.521157 4.875021 3.508333 8.343540 23 C 7.190236 9.401480 5.085707 2.591207 8.170296 24 C 6.363366 8.532857 4.248315 3.508909 7.344929 25 C 5.530720 7.726827 2.867742 4.831016 6.645572 26 C 4.018171 4.363533 4.421578 11.335384 4.647602 27 C 4.390441 4.473142 5.177656 11.501123 4.770114 28 C 5.474493 5.047087 6.526916 12.814305 5.615475 29 C 6.166161 5.501403 7.202038 13.905319 6.288097 30 C 5.907755 5.408295 6.683563 13.778339 6.195127 31 C 4.902533 4.858821 5.358724 12.559639 5.424313 32 H 2.100207 2.150286 6.356854 9.657883 1.081900 33 H 3.230217 2.148920 6.155742 12.279077 3.145710 34 H 3.253578 5.037708 1.905909 8.155902 4.394458 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898991 8.925748 3.349423 7.712839 8.199063 37 H 6.919405 9.124838 4.072017 5.633691 8.124136 38 H 8.103745 10.335367 5.833615 3.490922 9.145648 39 H 6.619673 8.676680 4.888209 3.492334 7.480626 40 H 5.115277 7.205692 2.520767 5.645366 6.206730 41 H 4.181987 4.544840 4.920315 10.692513 4.576242 42 H 7.113423 6.226753 8.275375 14.906762 7.112723 43 H 6.704635 6.077826 7.445167 14.691812 6.963955 44 H 3.259580 3.955573 4.080087 10.965202 4.116275 45 H 2.520680 4.186070 2.760391 9.208972 3.749308 46 H 5.634809 6.959348 2.985561 9.629293 6.662753 47 H 6.634124 7.914809 3.468621 10.540022 7.738636 48 H 6.076923 6.932240 4.175808 11.318457 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883171 3.914316 2.559898 1.532918 0.000000 16 C 5.445167 2.965560 2.519001 1.503242 2.479219 17 C 7.206939 4.782679 4.811624 3.912249 4.669277 18 C 6.669372 4.379716 4.263888 3.667465 4.342958 19 C 10.374410 8.959100 8.918769 8.913597 9.256456 20 C 7.386088 5.359540 5.276007 4.929745 5.473940 21 C 8.379306 6.405332 6.522834 6.142212 6.763197 22 C 9.258771 7.483804 7.588421 7.339772 7.878745 23 C 9.256632 7.670940 7.620012 7.537295 7.927642 24 C 8.367744 6.824751 6.587863 6.593392 6.867895 25 C 7.390113 5.626459 5.332708 5.231832 5.558167 26 C 3.299728 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582615 2.532694 3.619727 3.661327 28 C 4.385312 4.722783 3.806957 4.766755 4.653929 29 C 4.687413 5.081932 4.350877 5.121835 5.093117 30 C 4.351680 4.392881 3.848360 4.420315 4.634225 31 C 3.660687 3.108405 2.562015 3.123684 3.613645 32 H 3.130592 4.456937 5.211550 6.628216 7.627512 33 H 1.081162 2.855929 3.585433 4.860585 5.904306 34 H 4.396956 2.661721 1.921873 2.470146 3.062145 35 H 4.899235 2.735832 2.167489 1.093492 2.153886 36 H 8.125446 5.740508 5.870909 4.948539 5.668873 37 H 8.625061 6.561782 6.816823 6.309122 7.040335 38 H 10.098447 8.346809 8.551275 8.271041 8.857028 39 H 8.614889 7.279948 6.928087 7.069145 7.210612 40 H 6.837024 5.136386 4.614063 4.607225 4.787243 41 H 4.018397 3.823964 2.724617 3.859939 3.813276 42 H 5.519595 6.129934 5.434742 6.172663 6.057212 43 H 4.997025 5.073687 4.697672 5.095517 5.347398 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068619 4.220158 2.782994 2.168398 1.092502 47 H 6.834472 4.707061 3.511153 2.170152 1.092914 48 H 5.862967 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025732 2.501356 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942204 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401810 26 C 3.860724 6.240626 5.749224 10.281077 6.755799 27 C 4.868265 7.229989 6.544777 10.512214 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983918 8.545633 12.897843 9.538792 30 C 5.869167 8.214626 7.958927 12.719618 9.088175 31 C 4.527881 6.852948 6.606899 11.479993 7.760444 32 H 6.768061 7.946498 7.060664 8.904006 7.156918 33 H 5.721274 7.616403 7.214049 11.287666 8.079042 34 H 2.423390 4.170878 3.155665 7.093396 3.768644 35 H 2.118878 4.261854 4.330358 9.796787 5.699573 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737573 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881611 4.632052 2.674488 3.407300 40 H 3.779785 4.033566 2.685848 4.591079 2.151785 41 H 4.885035 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622205 13.915279 10.609183 43 H 6.515032 8.776667 8.662087 13.614944 9.866108 44 H 3.376790 5.133215 5.001451 9.872560 6.121828 45 H 2.554156 3.920917 3.532024 8.118921 4.475622 46 H 2.763857 4.791740 4.182523 8.565525 5.078156 47 H 2.689344 4.480407 4.393031 9.430186 5.579025 48 H 3.434342 5.703704 5.399232 10.233806 6.521394 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029987 9.070181 9.021982 7.912652 6.702646 27 C 8.693308 9.599905 9.351901 8.128964 7.045066 28 C 10.076068 10.982811 10.710410 9.465644 8.406342 29 C 10.839057 11.845450 11.699288 10.509177 9.368525 30 C 10.323053 11.429468 11.446222 10.350781 9.121016 31 C 8.969699 10.100023 10.178279 9.135259 7.873625 32 H 7.940014 8.388810 8.111218 7.339638 6.831272 33 H 9.098674 10.063246 10.119476 9.214482 8.156676 34 H 5.101069 5.995399 5.840154 4.722260 3.528112 35 H 6.800794 8.069980 8.397429 7.540840 6.166308 36 H 2.928294 4.248915 5.272145 5.287054 4.290782 37 H 1.085025 2.132651 3.388499 3.874370 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410136 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393707 2.142603 1.084234 41 H 8.244148 9.036092 8.656840 7.381834 6.399262 42 H 11.916347 12.911689 12.736611 11.525923 10.407268 43 H 11.054634 12.213251 12.312961 11.263370 10.000967 44 H 7.088637 8.245733 8.555114 7.776997 6.541147 45 H 5.419250 6.517946 6.812299 6.091327 4.901692 46 H 6.433247 7.420237 7.299541 6.144479 4.914636 47 H 6.774067 7.930411 8.086439 7.124078 5.812631 48 H 7.825995 8.928262 8.927683 7.816090 6.534623 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600416 6.418136 7.181271 7.194998 33 H 3.148048 3.671405 4.080006 4.070448 3.593777 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053580 4.100512 36 H 7.294816 8.306242 9.593928 10.024523 9.210548 37 H 8.335440 9.139999 10.509794 11.159167 10.518707 38 H 10.049594 10.624888 12.010007 12.843268 12.381179 39 H 8.134142 8.165347 9.447630 10.583626 10.567293 40 H 5.881408 6.107215 7.446027 8.457273 8.301782 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929829 4.986116 4.051174 45 H 3.459950 4.486554 5.711444 6.135336 5.431461 46 H 3.321369 3.651469 4.732519 5.438066 5.221076 47 H 4.004030 4.723072 5.635211 5.956309 5.402182 48 H 2.662847 3.187461 3.923794 4.232185 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094475 4.161885 0.000000 34 H 4.431163 5.025826 4.972433 0.000000 35 H 2.829446 7.117593 4.766478 3.474616 0.000000 36 H 7.850855 8.751701 8.539424 5.213477 5.205135 37 H 9.141930 8.403177 9.278349 5.631118 6.814876 38 H 11.035668 9.149045 10.906044 7.020033 8.938923 39 H 9.429277 7.385854 9.487572 5.010219 8.078592 40 H 7.113811 6.459305 7.565809 2.740127 5.624282 41 H 3.368892 5.262533 4.235289 3.170663 4.520360 42 H 3.389605 7.961206 4.837422 6.929718 6.060475 43 H 2.135752 7.984409 4.096579 6.552620 4.572642 44 H 2.806451 5.153990 2.676922 3.641785 2.556998 45 H 4.104404 4.599014 3.786424 2.555022 3.024797 46 H 4.246088 7.405785 6.245018 2.639535 3.062179 47 H 4.424392 8.587179 6.821990 3.871028 2.512281 48 H 3.062548 7.870448 5.725251 3.737044 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305473 0.000000 38 H 4.707951 2.456671 0.000000 39 H 6.301628 4.959089 4.305484 0.000000 40 H 4.763445 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801699 10.082842 7.316282 5.416274 42 H 11.087528 12.242296 13.914811 11.558851 9.475858 43 H 9.723419 11.167098 13.133735 11.532099 9.223465 44 H 6.023880 7.103665 9.055071 8.290387 6.096588 45 H 4.826061 5.525849 7.338636 6.660689 4.587166 46 H 5.803148 6.868301 8.444927 6.372292 4.036949 47 H 5.371113 6.958242 8.858590 7.544051 5.157572 48 H 6.700437 8.105744 9.917375 8.081573 5.697132 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490530 6.393233 6.056355 4.762130 4.403986 47 H 4.891521 6.870276 5.982080 4.903899 4.822649 48 H 3.550614 5.129084 4.542024 4.412051 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724281 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9596552396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000001 0.000010 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3072 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2518 513. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000008 0.000000574 0.000000288 2 9 0.000000336 0.000001068 0.000000632 3 9 -0.000000322 0.000000477 -0.000000036 4 8 -0.000000069 0.000000012 -0.000000075 5 7 0.000000615 -0.000000306 0.000000519 6 7 0.000000535 -0.000000398 0.000000210 7 7 0.000001127 -0.000000411 0.000000541 8 7 -0.000000009 -0.000000145 -0.000000013 9 7 -0.000000414 -0.000002053 -0.000001083 10 6 0.000000829 -0.000000704 0.000000306 11 6 0.000000699 -0.000000128 0.000000613 12 6 0.000000533 0.000000265 0.000000324 13 6 0.000000047 0.000000370 0.000000190 14 6 -0.000000153 0.000000579 0.000000077 15 6 -0.000000564 0.000000836 -0.000000060 16 6 -0.000000367 0.000000411 0.000000119 17 6 -0.000000030 0.000000109 -0.000000061 18 6 -0.000000143 -0.000000009 -0.000000190 19 6 -0.000000440 -0.000001672 -0.000001002 20 6 -0.000000221 -0.000000522 -0.000000423 21 6 -0.000000114 -0.000000721 -0.000000384 22 6 -0.000000193 -0.000001120 -0.000000512 23 6 -0.000000278 -0.000001343 -0.000000737 24 6 -0.000000423 -0.000001127 -0.000000756 25 6 -0.000000458 -0.000000700 -0.000000577 26 6 0.000000009 0.000000546 0.000000239 27 6 -0.000000089 0.000000383 0.000000028 28 6 -0.000000201 0.000000683 0.000000056 29 6 -0.000000001 0.000000962 0.000000397 30 6 0.000000149 0.000001115 0.000000565 31 6 0.000000052 0.000000978 0.000000385 32 1 0.000000899 -0.000001038 0.000000243 33 1 0.000000802 0.000000276 0.000000651 34 1 -0.000000121 -0.000000176 -0.000000121 35 1 -0.000000015 0.000000888 0.000000322 36 1 -0.000000038 0.000000142 -0.000000012 37 1 0.000000057 -0.000000598 -0.000000188 38 1 -0.000000074 -0.000001263 -0.000000530 39 1 -0.000000572 -0.000001266 -0.000000920 40 1 -0.000000451 -0.000000581 -0.000000560 41 1 -0.000000261 0.000000129 -0.000000109 42 1 -0.000000049 0.000001138 0.000000416 43 1 0.000000260 0.000001397 0.000000725 44 1 0.000000546 0.000000420 0.000000630 45 1 0.000000473 0.000000021 0.000000319 46 1 -0.000000652 0.000000533 -0.000000277 47 1 -0.000000670 0.000000978 -0.000000115 48 1 -0.000000566 0.000000988 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000178 RMS 0.000000045 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= -3.32D-11 DEPred=-9.61D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.52565500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A51 2.10846 0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11756 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00669 D4 -3.11304 -0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27961 0.00000 0.00000 -0.00000 -0.00000 1.27960 D6 -0.82507 -0.00000 0.00000 -0.00000 -0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 -0.00000 -0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 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 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.089888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976599 6.695385 2 9 0 -1.994763 10.815135 2.800211 3 9 0 2.386992 9.360147 -0.036058 4 8 0 1.081035 8.426393 4.479609 5 7 0 1.111825 11.204073 5.090522 6 7 0 2.122454 10.931588 5.940784 7 7 0 2.691262 12.623064 4.552819 8 7 0 -0.489717 7.380871 6.490453 9 7 0 3.765528 4.212408 11.970407 10 6 0 3.042680 11.807289 5.578974 11 6 0 1.467966 12.209510 4.271981 12 6 0 -0.110353 10.433928 5.116189 13 6 0 -0.055258 9.193683 4.184244 14 6 0 -1.352899 8.342842 4.379036 15 6 0 -1.366130 7.118937 3.456150 16 6 0 -1.476024 7.894193 5.808473 17 6 0 -2.183967 7.277345 8.050511 18 6 0 -0.864692 7.031795 7.769185 19 6 0 2.980429 4.692472 11.260118 20 6 0 0.122879 6.437199 8.679384 21 6 0 -0.115391 6.360293 10.059253 22 6 0 0.815460 5.786657 10.908693 23 6 0 2.015182 5.282165 10.387290 24 6 0 2.268708 5.360211 9.011603 25 6 0 1.328073 5.933210 8.170884 26 6 0 0.068976 9.646648 2.734864 27 6 0 1.185374 9.289435 1.978297 28 6 0 1.299917 9.719920 0.665793 29 6 0 0.336113 10.505732 0.054416 30 6 0 -0.782375 10.869074 0.796879 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000062 11.862238 6.079881 33 1 0 0.813336 12.606006 3.508329 34 1 0 0.898008 7.979855 5.329452 35 1 0 -2.211515 8.977301 4.142468 36 1 0 -2.733963 7.069986 8.957302 37 1 0 -1.029288 6.766956 10.479605 38 1 0 0.623733 5.734130 11.974937 39 1 0 3.197105 4.969598 8.608865 40 1 0 1.518937 5.987335 7.104956 41 1 0 1.958300 8.675423 2.423413 42 1 0 0.459681 10.823447 -0.974740 43 1 0 -1.569165 11.481957 0.371108 44 1 0 -0.941528 11.084424 4.839192 45 1 0 -0.251352 10.109627 6.148703 46 1 0 -0.485234 6.498885 3.638137 47 1 0 -2.260585 6.517142 3.635742 48 1 0 -1.365663 7.427282 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792563 0.000000 5 N 5.441372 3.879135 5.595349 2.844234 0.000000 6 N 5.931138 5.179598 6.185632 3.081491 1.348542 7 N 7.626781 5.319688 5.638883 4.495580 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375113 9 N 9.342813 12.683433 13.136011 9.004234 10.161611 10 C 7.211565 5.837956 6.160115 4.060432 2.081023 11 C 6.590684 4.012591 5.246206 3.808517 1.344526 12 C 4.083924 3.009996 5.825409 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712545 3.806221 5.595039 2.957284 5.049729 16 C 1.734629 4.225001 7.157546 2.930473 4.262361 17 C 1.713050 6.333830 9.519681 4.973117 5.919710 18 C 2.540641 6.346765 8.770204 4.068423 5.337579 19 C 8.183175 11.567609 12.236950 7.970268 9.162780 20 C 3.979680 7.629902 9.467247 4.744794 6.048226 21 C 4.695256 8.721890 10.824803 6.068990 7.046740 22 C 6.069253 9.946377 11.620117 6.954988 7.955334 23 C 6.759236 10.210641 11.198855 6.757181 7.996299 24 C 6.292592 9.301332 9.893111 5.599197 7.131898 25 C 4.977815 7.982391 8.956512 4.461223 6.108796 26 C 5.260867 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670793 29 C 7.835367 3.614983 2.350884 4.945795 5.143129 30 C 6.922458 2.342249 3.607705 4.795986 4.704847 31 C 5.602152 1.352677 4.066154 3.684582 3.675061 32 H 7.998877 6.913074 6.801997 4.783996 3.123128 33 H 6.772054 3.405007 5.057141 4.299326 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036869 6.843446 37 H 4.419114 8.734586 11.356706 6.573215 7.301684 38 H 6.765921 10.809660 12.669692 7.977303 8.806457 39 H 7.118197 9.739932 9.729743 5.786013 7.456260 40 H 4.921996 7.361017 7.945027 3.610154 5.606963 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112084 43 H 7.364168 2.554668 4.507664 5.765397 5.434868 44 H 4.146855 2.310685 6.149816 3.359343 2.072135 45 H 3.494252 3.840523 6.765637 2.719266 2.043479 46 H 4.204416 4.648743 5.471400 2.622320 5.176756 47 H 3.462212 4.386516 6.569990 3.940022 5.954566 48 H 4.608830 3.468039 4.877589 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442203 6.430680 0.000000 9 N 9.176243 11.265602 7.627330 0.000000 10 C 1.320823 1.357194 5.736009 9.952645 0.000000 11 C 2.201441 1.321496 5.663029 11.335705 2.085602 12 C 2.431676 3.599826 3.369522 10.035441 3.470145 13 C 3.293657 4.409068 2.965407 10.001792 4.286424 14 C 4.606381 5.891158 2.475592 10.044287 5.723929 15 C 5.734103 6.925354 3.169181 10.357336 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029071 8.036070 2.305424 7.756024 7.344843 18 C 5.241610 7.365603 1.377539 6.858436 6.547512 19 C 8.243665 10.390658 6.482214 1.162477 9.104938 20 C 5.630077 7.867024 2.461139 5.389752 6.853878 21 C 6.547250 8.798887 3.730688 4.829850 7.727618 22 C 7.270397 9.521146 4.875022 3.508333 8.343526 23 C 7.190195 9.401432 5.085707 2.591207 8.170245 24 C 6.363298 8.532780 4.248313 3.508909 7.344848 25 C 5.530657 7.726760 2.867739 4.831016 6.645501 26 C 4.018180 4.363531 4.421576 11.335375 4.647607 27 C 4.390454 4.473136 5.177654 11.501115 4.770121 28 C 5.474508 5.047084 6.526914 12.814297 5.615485 29 C 6.166174 5.501406 7.202037 13.905311 6.288108 30 C 5.907766 5.408301 6.683562 13.778329 6.195137 31 C 4.902541 4.858826 5.358722 12.559630 5.424321 32 H 2.100207 2.150286 6.356833 9.657805 1.081900 33 H 3.230216 2.148920 6.155733 12.279034 3.145710 34 H 3.253571 5.037689 1.905908 8.155894 4.394444 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.898996 8.925762 3.349423 7.712843 8.199070 37 H 6.919432 9.124872 4.072021 5.633690 8.124165 38 H 8.103749 10.335373 5.833617 3.490922 9.145650 39 H 6.619582 8.676573 4.888206 3.492335 7.480515 40 H 5.115190 7.205598 2.520763 5.645366 6.206632 41 H 4.182001 4.544829 4.920312 10.692506 4.576247 42 H 7.113437 6.226756 8.275373 14.906754 7.112735 43 H 6.704644 6.077835 7.445167 14.691802 6.963966 44 H 3.259578 3.955577 4.080086 10.965182 4.116276 45 H 2.520676 4.186071 2.760385 9.208951 3.749306 46 H 5.634809 6.959335 2.985569 9.629313 6.662745 47 H 6.634123 7.914803 3.468628 10.540041 7.738632 48 H 6.076927 6.932234 4.175814 11.318472 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379812 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914316 2.559898 1.532917 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206952 4.782691 4.811628 3.912248 4.669272 18 C 6.669368 4.379717 4.263888 3.667465 4.342961 19 C 10.374366 8.959080 8.918760 8.913598 9.256470 20 C 7.386071 5.359534 5.276004 4.929745 5.473946 21 C 8.379313 6.405342 6.522840 6.142214 6.763200 22 C 9.258767 7.483806 7.588424 7.339774 7.878750 23 C 9.256596 7.670923 7.620004 7.537296 7.927655 24 C 8.367682 6.824718 6.587846 6.593390 6.867913 25 C 7.390058 5.626428 5.332690 5.231831 5.558184 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619726 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634223 31 C 3.660689 3.108405 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211549 6.628213 7.627508 33 H 1.081163 2.855930 3.585424 4.860584 5.904297 34 H 4.396940 2.661719 1.921873 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125464 5.740522 5.870914 4.948538 5.668866 37 H 8.625096 6.561810 6.816840 6.309127 7.040332 38 H 10.098456 8.346821 8.551283 8.271044 8.857031 39 H 8.614802 7.279902 6.928061 7.069142 7.210635 40 H 6.836945 5.136338 4.614034 4.607222 4.787267 41 H 4.018383 3.823965 2.724617 3.859936 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997030 5.073687 4.697672 5.095518 5.347397 44 H 2.719046 1.091203 2.188455 2.810203 4.221158 45 H 3.299644 1.091392 2.176351 2.732519 4.175740 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719460 3.025729 2.501356 3.715885 1.402400 22 C 5.975353 4.403171 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267241 1.428730 2.798545 24 C 5.541130 4.942207 3.762444 2.451172 2.423810 25 C 4.158053 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240629 5.749224 10.281069 6.755796 27 C 4.868264 7.229989 6.544776 10.512207 7.359939 28 C 6.122605 8.522774 7.897450 11.846479 8.739526 29 C 6.573672 8.983920 8.545632 12.897836 9.538790 30 C 5.869169 8.214630 7.958928 12.719610 9.088173 31 C 4.527883 6.852953 6.606900 11.479985 7.760442 32 H 6.768055 7.946498 7.060648 8.903934 7.156886 33 H 5.721278 7.616421 7.214048 11.287628 8.079029 34 H 2.423392 4.170881 3.155665 7.093389 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825941 2.737568 2.728298 4.581541 2.162643 38 H 6.862953 5.066144 4.646256 2.673955 3.406734 39 H 6.183331 5.881614 4.632053 2.674488 3.407300 40 H 3.779784 4.033571 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915272 10.609181 43 H 6.515034 8.776672 8.662088 13.614935 9.866106 44 H 3.376798 5.133232 5.001456 9.872542 6.121825 45 H 2.554159 3.920931 3.532025 8.118901 4.475615 46 H 2.763857 4.791736 4.182527 8.565544 5.078166 47 H 2.689343 4.480397 4.393033 9.430204 5.579033 48 H 3.434342 5.703699 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029994 9.070184 9.021976 7.912636 6.702631 27 C 8.693314 9.599909 9.351896 8.128948 7.045051 28 C 10.076074 10.982816 10.710404 9.465630 8.406328 29 C 10.839063 11.845454 11.699283 10.509163 9.368511 30 C 10.323059 11.429471 11.446216 10.350766 9.121003 31 C 8.969706 10.100026 10.178272 9.135244 7.873611 32 H 7.940009 8.388790 8.111158 7.339546 6.831192 33 H 9.098685 10.063245 10.119445 9.214427 8.156628 34 H 5.101076 5.995403 5.840148 4.722244 3.528094 35 H 6.800795 8.069980 8.397428 7.540836 6.166304 36 H 2.928290 4.248913 5.272148 5.287060 4.290787 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244155 9.036096 8.656834 7.381818 6.399246 42 H 11.916353 12.911693 12.736606 11.525909 10.407256 43 H 11.054640 12.213254 12.312955 11.263356 10.000955 44 H 7.088650 8.245737 8.555100 7.776968 6.541121 45 H 5.419262 6.517950 6.812282 6.091294 4.901659 46 H 6.433251 7.420246 7.299558 6.144502 4.914658 47 H 6.774065 7.930414 8.086454 7.124104 5.812655 48 H 7.825998 8.928268 8.927696 7.816107 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600426 6.418150 7.181286 7.195011 33 H 3.148035 3.671383 4.079984 4.070432 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294820 8.306243 9.593928 10.024525 9.210552 37 H 8.335456 9.140014 10.509809 11.159182 10.518722 38 H 10.049602 10.624898 12.010016 12.843276 12.381186 39 H 8.134118 8.165322 9.447606 10.583604 10.567271 40 H 5.881382 6.107189 7.446003 8.457251 8.301762 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991293 4.929828 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221072 47 H 4.004028 4.723067 5.635207 5.956307 5.402182 48 H 2.662844 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431164 5.025812 4.972417 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850860 8.751704 8.539447 5.213480 5.205135 37 H 9.141945 8.403203 9.278386 5.631133 6.814880 38 H 11.035676 9.149043 10.906057 7.020041 8.938924 39 H 9.429254 7.385728 9.487494 5.010194 8.078586 40 H 7.113789 6.459198 7.565738 2.740091 5.624278 41 H 3.368893 5.262541 4.235265 3.170663 4.520358 42 H 3.389605 7.961223 4.837407 6.929718 6.060476 43 H 2.135752 7.984422 4.096579 6.552621 4.572644 44 H 2.806450 5.153990 2.676931 3.641785 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024794 46 H 4.246085 7.405778 6.245002 2.639540 3.062179 47 H 4.424392 8.587174 6.821986 3.871032 2.512282 48 H 3.062546 7.870448 5.725240 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305461 0.000000 38 H 4.707946 2.456670 0.000000 39 H 6.301636 4.959088 4.305484 0.000000 40 H 4.763453 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801714 10.082852 7.316256 5.416244 42 H 11.087529 12.242311 13.914820 11.558829 9.475837 43 H 9.723424 11.167113 13.133742 11.532077 9.223446 44 H 6.023899 7.103695 9.055084 8.290345 6.096547 45 H 4.826076 5.525880 7.338649 6.660643 4.587117 46 H 5.803142 6.868299 8.444933 6.372321 4.036981 47 H 5.371101 6.958229 8.858587 7.544086 5.157608 48 H 6.700430 8.105743 9.917379 8.081594 5.697153 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986093 4.529430 0.000000 45 H 4.562597 7.194341 6.082805 1.772396 0.000000 46 H 3.490520 6.393226 6.056351 4.762132 4.403986 47 H 4.891514 6.870274 5.982081 4.903903 4.822648 48 H 3.550610 5.129080 4.542022 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9602985369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000002 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2856. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3325 1964. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000056 0.000000621 0.000000161 2 9 0.000000290 0.000001064 0.000000653 3 9 -0.000000330 0.000000499 -0.000000046 4 8 -0.000000181 -0.000000009 -0.000000101 5 7 0.000000692 0.000000097 0.000000317 6 7 0.000000752 -0.000000665 0.000000317 7 7 0.000000706 -0.000000392 0.000000431 8 7 -0.000000306 0.000000129 -0.000000125 9 7 -0.000000460 -0.000002036 -0.000001127 10 6 0.000000805 -0.000000768 0.000000428 11 6 0.000000876 -0.000000028 0.000000493 12 6 0.000000371 0.000000091 0.000000441 13 6 0.000000103 0.000000311 0.000000157 14 6 -0.000000145 0.000000620 0.000000144 15 6 -0.000000515 0.000000736 -0.000000126 16 6 0.000000045 0.000000397 0.000000006 17 6 -0.000000030 0.000000191 0.000000083 18 6 -0.000000155 -0.000000225 -0.000000177 19 6 -0.000000374 -0.000001739 -0.000000926 20 6 -0.000000212 -0.000000536 -0.000000306 21 6 -0.000000067 -0.000000728 -0.000000354 22 6 -0.000000130 -0.000001098 -0.000000558 23 6 -0.000000390 -0.000001281 -0.000000760 24 6 -0.000000464 -0.000001126 -0.000000787 25 6 -0.000000340 -0.000000773 -0.000000542 26 6 0.000000028 0.000000564 0.000000225 27 6 -0.000000184 0.000000452 0.000000071 28 6 -0.000000132 0.000000592 0.000000169 29 6 -0.000000050 0.000000994 0.000000341 30 6 0.000000133 0.000001136 0.000000497 31 6 0.000000238 0.000000873 0.000000521 32 1 0.000000904 -0.000001010 0.000000271 33 1 0.000000869 0.000000196 0.000000756 34 1 -0.000000184 -0.000000061 -0.000000187 35 1 -0.000000021 0.000000867 0.000000332 36 1 -0.000000018 0.000000112 0.000000061 37 1 0.000000034 -0.000000556 -0.000000188 38 1 -0.000000058 -0.000001256 -0.000000543 39 1 -0.000000587 -0.000001300 -0.000000917 40 1 -0.000000489 -0.000000607 -0.000000579 41 1 -0.000000254 0.000000163 -0.000000142 42 1 -0.000000045 0.000001142 0.000000401 43 1 0.000000237 0.000001405 0.000000720 44 1 0.000000607 0.000000432 0.000000560 45 1 0.000000449 0.000000021 0.000000371 46 1 -0.000000707 0.000000542 -0.000000300 47 1 -0.000000683 0.000000976 -0.000000115 48 1 -0.000000569 0.000000972 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 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 0.000000179 RMS 0.000000037 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 4.50D-11 DEPred=-1.09D-11 R=-4.13D+00 Trust test=-4.13D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.15875946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -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 0.000020 0.000004 NO Predicted change in Energy=-6.585056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976612 6.695389 2 9 0 -1.994764 10.815126 2.800207 3 9 0 2.387001 9.360155 -0.036054 4 8 0 1.081040 8.426397 4.479611 5 7 0 1.111817 11.204083 5.090518 6 7 0 2.122454 10.931602 5.940772 7 7 0 2.691237 12.623094 4.552816 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765514 4.212374 11.970404 10 6 0 3.042668 11.807315 5.578963 11 6 0 1.467943 12.209530 4.271982 12 6 0 -0.110355 10.433929 5.116189 13 6 0 -0.055254 9.193683 4.184244 14 6 0 -1.352893 8.342838 4.379035 15 6 0 -1.366118 7.118931 3.456153 16 6 0 -1.476019 7.894193 5.808474 17 6 0 -2.183960 7.277359 8.050516 18 6 0 -0.864687 7.031799 7.769188 19 6 0 2.980419 4.692446 11.260116 20 6 0 0.122880 6.437197 8.679386 21 6 0 -0.115377 6.360316 10.059258 22 6 0 0.815469 5.786672 10.908697 23 6 0 2.015176 5.282148 10.387289 24 6 0 2.268690 5.360170 9.011599 25 6 0 1.328060 5.933177 8.170881 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719923 0.665796 29 6 0 0.336117 10.505730 0.054415 30 6 0 -0.782373 10.869069 0.796877 31 6 0 -0.895017 10.438600 2.108455 32 1 0 4.000053 11.862269 6.079864 33 1 0 0.813305 12.606025 3.508338 34 1 0 0.898012 7.979857 5.329454 35 1 0 -2.211511 8.977293 4.142465 36 1 0 -2.733955 7.070005 8.957310 37 1 0 -1.029262 6.767004 10.479613 38 1 0 0.623752 5.734164 11.974944 39 1 0 3.197075 4.969532 8.608858 40 1 0 1.518914 5.987283 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459685 10.823445 -0.974741 43 1 0 -1.569166 11.481947 0.371104 44 1 0 -0.941535 11.084418 4.839192 45 1 0 -0.251351 10.109628 6.148703 46 1 0 -0.485221 6.498881 3.638145 47 1 0 -2.260572 6.517134 3.635745 48 1 0 -1.365649 7.427272 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634462 4.241108 4.792564 0.000000 5 N 5.441360 3.879130 5.595346 2.844238 0.000000 6 N 5.931133 5.179594 6.185618 3.081490 1.348542 7 N 7.626767 5.319679 5.638888 4.495593 2.190270 8 N 2.553703 5.260915 7.401916 2.757514 4.375121 9 N 9.342812 12.683440 13.136018 9.004242 10.161640 10 C 7.211557 5.837949 6.160106 4.060439 2.081023 11 C 6.590668 4.012583 5.246215 3.808530 1.344526 12 C 4.083911 3.009996 5.825408 2.419677 1.444818 13 C 4.031218 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712552 3.806222 5.595043 2.957283 5.049730 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973115 5.919704 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567615 12.236957 7.970275 9.162807 20 C 3.979680 7.629903 9.467250 4.744796 6.048237 21 C 4.695256 8.721884 10.824799 6.068984 7.046735 22 C 6.069253 9.946374 11.620114 6.954985 7.955336 23 C 6.759236 10.210645 11.198861 6.757187 7.996322 24 C 6.292591 9.301343 9.893124 5.599212 7.131939 25 C 4.977814 7.982401 8.956524 4.461238 6.108834 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835364 3.614983 2.350884 4.945796 5.143125 30 C 6.922453 2.342249 3.607704 4.795986 4.704842 31 C 5.602146 1.352677 4.066154 3.684582 3.675057 32 H 7.998873 6.913066 6.801983 4.784001 3.123128 33 H 6.772034 3.404998 5.057163 4.299342 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843546 2.286102 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843438 37 H 4.419115 8.734572 11.356695 6.573201 7.301659 38 H 6.765922 10.809653 12.669685 7.977296 8.806449 39 H 7.118195 9.739949 9.729764 5.786035 7.456316 40 H 4.921994 7.361033 7.945047 3.610182 5.607019 41 H 6.555302 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112080 43 H 7.364161 2.554668 4.507664 5.765397 5.434863 44 H 4.146836 2.310685 6.149818 3.359343 2.072134 45 H 3.494240 3.840526 6.765636 2.719264 2.043480 46 H 4.204423 4.648745 5.471406 2.622319 5.176759 47 H 3.462224 4.386515 6.569993 3.940022 5.954566 48 H 4.608836 3.468042 4.877592 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176281 11.265651 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952695 0.000000 11 C 2.201441 1.321495 5.663039 11.335741 2.085602 12 C 2.431677 3.599826 3.369525 10.035456 3.470145 13 C 3.293655 4.409072 2.965410 10.001799 4.286425 14 C 4.606382 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925360 3.169177 10.357326 6.776774 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029072 8.036064 2.305424 7.756023 7.344843 18 C 5.241620 7.365611 1.377539 6.858436 6.547524 19 C 8.243700 10.390701 6.482214 1.162477 9.104984 20 C 5.630096 7.867042 2.461139 5.389751 6.853900 21 C 6.547249 8.798885 3.730686 4.829850 7.727619 22 C 7.270405 9.521154 4.875021 3.508333 8.343537 23 C 7.190226 9.401469 5.085707 2.591207 8.170284 24 C 6.363350 8.532840 4.248315 3.508909 7.344910 25 C 5.530705 7.726813 2.867742 4.831016 6.645556 26 C 4.018172 4.363532 4.421578 11.335382 4.647602 27 C 4.390443 4.473141 5.177656 11.501123 4.770114 28 C 5.474495 5.047086 6.526915 12.814304 5.615476 29 C 6.166162 5.501402 7.202038 13.905318 6.288097 30 C 5.907756 5.408294 6.683563 13.778337 6.195126 31 C 4.902533 4.858820 5.358723 12.559637 5.424313 32 H 2.100207 2.150286 6.356850 9.657865 1.081900 33 H 3.230217 2.148920 6.155740 12.279066 3.145710 34 H 3.253576 5.037704 1.905909 8.155900 4.394455 35 H 5.082959 6.123494 3.320575 10.941020 6.138318 36 H 6.898996 8.925753 3.349423 7.712840 8.199068 37 H 6.919412 9.124846 4.072018 5.633691 8.124144 38 H 8.103746 10.335368 5.833615 3.490922 9.145649 39 H 6.619651 8.676656 4.888209 3.492334 7.480601 40 H 5.115257 7.205672 2.520767 5.645366 6.206709 41 H 4.181989 4.544839 4.920315 10.692513 4.576243 42 H 7.113425 6.226752 8.275375 14.906761 7.112723 43 H 6.704635 6.077825 7.445167 14.691809 6.963955 44 H 3.259580 3.955574 4.080085 10.965195 4.116275 45 H 2.520679 4.186070 2.760388 9.208964 3.749307 46 H 5.634809 6.959345 2.985564 9.629300 6.662751 47 H 6.634123 7.914808 3.468623 10.540028 7.738635 48 H 6.076923 6.932238 4.175810 11.318462 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379817 1.552342 0.000000 14 C 4.787471 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206943 4.782682 4.811626 3.912249 4.669276 18 C 6.669371 4.379716 4.263888 3.667465 4.342959 19 C 10.374399 8.959093 8.918767 8.913598 9.256460 20 C 7.386084 5.359537 5.276006 4.929745 5.473942 21 C 8.379307 6.405333 6.522835 6.142212 6.763198 22 C 9.258769 7.483802 7.588421 7.339772 7.878747 23 C 9.256623 7.670934 7.620010 7.537295 7.927646 24 C 8.367730 6.824742 6.587859 6.593392 6.867900 25 C 7.390101 5.626451 5.332704 5.231832 5.558172 26 C 3.299727 2.514494 1.523586 2.534747 2.994848 27 C 3.723943 3.582616 2.532694 3.619726 3.661326 28 C 4.385311 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108405 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211550 6.628216 7.627511 33 H 1.081162 2.855929 3.585432 4.860585 5.904304 34 H 4.396953 2.661720 1.921873 2.470146 3.062146 35 H 4.899235 2.735833 2.167489 1.093492 2.153886 36 H 8.125452 5.740511 5.870911 4.948538 5.668871 37 H 8.625068 6.561786 6.816826 6.309123 7.040335 38 H 10.098448 8.346809 8.551276 8.271042 8.857029 39 H 8.614869 7.279936 6.928081 7.069145 7.210619 40 H 6.837007 5.136375 4.614057 4.607225 4.787249 41 H 4.018396 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997024 5.073687 4.697672 5.095517 5.347398 44 H 2.719042 1.091203 2.188454 2.810200 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068617 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716595 1.401809 26 C 3.860725 6.240627 5.749224 10.281075 6.755799 27 C 4.868264 7.229989 6.544777 10.512213 7.359942 28 C 6.122605 8.522773 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897842 9.538792 30 C 5.869168 8.214627 7.958927 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768060 7.946502 7.060663 8.903990 7.156912 33 H 5.721274 7.616407 7.214048 11.287656 8.079038 34 H 2.423390 4.170879 3.155666 7.093395 3.768643 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779785 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893159 42 H 7.638028 10.050813 9.622205 13.915278 10.609183 43 H 6.515032 8.776668 8.662087 13.614942 9.866107 44 H 3.376791 5.133218 5.001451 9.872553 6.121825 45 H 2.554157 3.920921 3.532023 8.118913 4.475618 46 H 2.763857 4.791739 4.182524 8.565531 5.078159 47 H 2.689344 4.480404 4.393031 9.430192 5.579028 48 H 3.434342 5.703702 5.399233 10.233810 6.521396 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070182 9.021981 7.912649 6.702643 27 C 8.693310 9.599907 9.351901 8.128961 7.045064 28 C 10.076070 10.982813 10.710410 9.465642 8.406340 29 C 10.839059 11.845451 11.699288 10.509175 9.368523 30 C 10.323054 11.429468 11.446221 10.350778 9.121014 31 C 8.969700 10.100023 10.178277 9.135256 7.873622 32 H 7.940015 8.388807 8.111205 7.339617 6.831255 33 H 9.098675 10.063244 10.119468 9.214469 8.156665 34 H 5.101071 5.995400 5.840153 4.722257 3.528109 35 H 6.800794 8.069980 8.397429 7.540839 6.166307 36 H 2.928293 4.248914 5.272146 5.287055 4.290783 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873829 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244151 9.036094 8.656840 7.381832 6.399260 42 H 11.916348 12.911690 12.736611 11.525921 10.407267 43 H 11.054634 12.213251 12.312960 11.263367 10.000965 44 H 7.088637 8.245731 8.555108 7.776989 6.541140 45 H 5.419251 6.517944 6.812292 6.091317 4.901683 46 H 6.433248 7.420240 7.299546 6.144485 4.914643 47 H 6.774067 7.930412 8.086443 7.124085 5.812637 48 H 7.825996 8.928264 8.927687 7.816095 6.534628 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600417 6.418137 7.181272 7.194998 33 H 3.148046 3.671403 4.080003 4.070445 3.593775 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294817 8.306243 9.593928 10.024524 9.210549 37 H 8.335443 9.140002 10.509797 11.159170 10.518709 38 H 10.049596 10.624891 12.010009 12.843270 12.381180 39 H 8.134138 8.165343 9.447626 10.583623 10.567289 40 H 5.881403 6.107211 7.446024 8.457270 8.301779 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459950 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221076 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923793 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462247 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025823 4.972430 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751706 8.539430 5.213478 5.205135 37 H 9.141932 8.403185 9.278356 5.631122 6.814876 38 H 11.035669 9.149046 10.906045 7.020035 8.938923 39 H 9.429272 7.385825 9.487555 5.010214 8.078591 40 H 7.113807 6.459281 7.565794 2.740120 5.624282 41 H 3.368892 5.262534 4.235287 3.170664 4.520359 42 H 3.389605 7.961207 4.837420 6.929718 6.060475 43 H 2.135752 7.984409 4.096577 6.552620 4.572642 44 H 2.806451 5.153990 2.676924 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024798 46 H 4.246089 7.405782 6.245015 2.639536 3.062179 47 H 4.424393 8.587178 6.821990 3.871029 2.512281 48 H 3.062549 7.870447 5.725249 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301630 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958047 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316278 5.416269 42 H 11.087528 12.242299 13.914813 11.558848 9.475855 43 H 9.723420 11.167100 13.133735 11.532095 9.223462 44 H 6.023884 7.103669 9.055071 8.290376 6.096578 45 H 4.826065 5.525854 7.338636 6.660676 4.587153 46 H 5.803146 6.868301 8.444930 6.372300 4.036958 47 H 5.371109 6.958239 8.858590 7.544061 5.157581 48 H 6.700435 8.105744 9.917376 8.081579 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772396 0.000000 46 H 3.490527 6.393232 6.056355 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903900 4.822649 48 H 3.550612 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9598007257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000003 0.000007 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2790 367. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000004 0.000000572 0.000000252 2 9 0.000000330 0.000001070 0.000000636 3 9 -0.000000317 0.000000479 -0.000000044 4 8 -0.000000085 -0.000000012 -0.000000078 5 7 0.000000596 -0.000000265 0.000000465 6 7 0.000000564 -0.000000396 0.000000221 7 7 0.000001080 -0.000000402 0.000000503 8 7 -0.000000110 -0.000000067 -0.000000137 9 7 -0.000000395 -0.000002064 -0.000001068 10 6 0.000000841 -0.000000721 0.000000342 11 6 0.000000753 -0.000000123 0.000000640 12 6 0.000000481 0.000000223 0.000000355 13 6 0.000000013 0.000000369 0.000000167 14 6 -0.000000150 0.000000622 0.000000110 15 6 -0.000000553 0.000000816 -0.000000062 16 6 -0.000000235 0.000000373 0.000000101 17 6 -0.000000092 0.000000119 -0.000000017 18 6 -0.000000143 -0.000000017 -0.000000174 19 6 -0.000000626 -0.000001565 -0.000001164 20 6 -0.000000212 -0.000000529 -0.000000407 21 6 -0.000000101 -0.000000748 -0.000000287 22 6 -0.000000050 -0.000001186 -0.000000578 23 6 -0.000000223 -0.000001375 -0.000000684 24 6 -0.000000445 -0.000001134 -0.000000594 25 6 -0.000000364 -0.000000737 -0.000000573 26 6 0.000000008 0.000000552 0.000000244 27 6 -0.000000122 0.000000397 0.000000051 28 6 -0.000000183 0.000000657 0.000000088 29 6 -0.000000011 0.000000974 0.000000377 30 6 0.000000137 0.000001120 0.000000558 31 6 0.000000099 0.000000940 0.000000425 32 1 0.000000894 -0.000001025 0.000000241 33 1 0.000000811 0.000000261 0.000000657 34 1 -0.000000105 -0.000000159 -0.000000133 35 1 -0.000000014 0.000000880 0.000000324 36 1 -0.000000039 0.000000133 0.000000012 37 1 0.000000031 -0.000000594 -0.000000192 38 1 -0.000000093 -0.000001261 -0.000000561 39 1 -0.000000598 -0.000001242 -0.000000931 40 1 -0.000000460 -0.000000566 -0.000000587 41 1 -0.000000253 0.000000135 -0.000000119 42 1 -0.000000047 0.000001139 0.000000411 43 1 0.000000256 0.000001399 0.000000724 44 1 0.000000561 0.000000435 0.000000610 45 1 0.000000471 0.000000018 0.000000318 46 1 -0.000000666 0.000000535 -0.000000282 47 1 -0.000000672 0.000000981 -0.000000113 48 1 -0.000000566 0.000000988 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000273 RMS 0.000000048 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= 7.28D-12 DEPred=-6.59D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.80486444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 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0.00000 0.01500 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D110 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D111 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D112 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 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 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.847261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964494 7.976595 6.695386 2 9 0 -1.994762 10.815140 2.800213 3 9 0 2.386985 9.360139 -0.036062 4 8 0 1.081033 8.426393 4.479608 5 7 0 1.111830 11.204071 5.090521 6 7 0 2.122455 10.931587 5.940788 7 7 0 2.691276 12.623052 4.552814 8 7 0 -0.489717 7.380875 6.490456 9 7 0 3.765531 4.212416 11.970408 10 6 0 3.042686 11.807282 5.578975 11 6 0 1.467978 12.209502 4.271975 12 6 0 -0.110350 10.433930 5.116188 13 6 0 -0.055259 9.193684 4.184244 14 6 0 -1.352901 8.342846 4.379038 15 6 0 -1.366136 7.118941 3.456151 16 6 0 -1.476026 7.894196 5.808475 17 6 0 -2.183969 7.277340 8.050510 18 6 0 -0.864693 7.031795 7.769186 19 6 0 2.980431 4.692479 11.260119 20 6 0 0.122878 6.437199 8.679384 21 6 0 -0.115402 6.360271 10.059251 22 6 0 0.815450 5.786636 10.908690 23 6 0 2.015183 5.282170 10.387291 24 6 0 2.268720 5.360238 9.011607 25 6 0 1.328084 5.933235 8.170889 26 6 0 0.068974 9.646648 2.734863 27 6 0 1.185370 9.289431 1.978295 28 6 0 1.299912 9.719915 0.665791 29 6 0 0.336109 10.505729 0.054414 30 6 0 -0.782377 10.869075 0.796879 31 6 0 -0.895020 10.438607 2.108457 32 1 0 4.000067 11.862229 6.079885 33 1 0 0.813353 12.605995 3.508319 34 1 0 0.898006 7.979856 5.329453 35 1 0 -2.211516 8.977307 4.142472 36 1 0 -2.733967 7.069979 8.957301 37 1 0 -1.029309 6.766913 10.479601 38 1 0 0.623714 5.734092 11.974932 39 1 0 3.197126 4.969644 8.608872 40 1 0 1.518956 5.987376 7.104962 41 1 0 1.958295 8.675418 2.423410 42 1 0 0.459676 10.823443 -0.974742 43 1 0 -1.569166 11.481959 0.371108 44 1 0 -0.941524 11.084428 4.839191 45 1 0 -0.251351 10.109631 6.148702 46 1 0 -0.485240 6.498888 3.638137 47 1 0 -2.260591 6.517147 3.635745 48 1 0 -1.365671 7.427286 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916308 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634466 4.241108 4.792563 0.000000 5 N 5.441379 3.879136 5.595351 2.844232 0.000000 6 N 5.931142 5.179600 6.185641 3.081494 1.348542 7 N 7.626788 5.319691 5.638881 4.495573 2.190270 8 N 2.553703 5.260915 7.401914 2.757512 4.375111 9 N 9.342813 12.683431 13.136010 9.004233 10.161605 10 C 7.211570 5.837958 6.160121 4.060431 2.081023 11 C 6.590693 4.012593 5.246201 3.808510 1.344526 12 C 4.083931 3.009995 5.825409 2.419676 1.444818 13 C 4.031226 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002818 5.874924 2.437443 3.842879 15 C 3.712541 3.806220 5.595037 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930473 4.262362 17 C 1.713050 6.333834 9.519680 4.973118 5.919716 18 C 2.540641 6.346767 8.770204 4.068424 5.337581 19 C 8.183175 11.567608 12.236949 7.970267 9.162775 20 C 3.979681 7.629903 9.467246 4.744795 6.048225 21 C 4.695255 8.721897 10.824809 6.068998 7.046756 22 C 6.069253 9.946384 11.620122 6.954994 7.955346 23 C 6.759237 10.210641 11.198855 6.757181 7.996295 24 C 6.292594 9.301325 9.893104 5.599190 7.131879 25 C 4.977816 7.982385 8.956505 4.461213 6.108776 26 C 5.260869 2.372478 3.623988 2.357418 3.010355 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670795 29 C 7.835368 3.614983 2.350884 4.945795 5.143131 30 C 6.922460 2.342249 3.607705 4.795986 4.704848 31 C 5.602155 1.352677 4.066154 3.684582 3.675063 32 H 7.998881 6.913076 6.802007 4.783995 3.123128 33 H 6.772065 3.405009 5.057127 4.299317 2.134911 34 H 4.096912 4.775353 5.736809 0.977307 3.240118 35 H 2.843549 2.286104 6.225184 3.355301 4.111193 36 H 2.447724 7.244473 10.599507 6.036871 6.843453 37 H 4.419113 8.734600 11.356718 6.573228 7.301714 38 H 6.765920 10.809669 12.669701 7.977313 8.806478 39 H 7.118198 9.739920 9.729730 5.785999 7.456228 40 H 4.921999 7.361005 7.945012 3.610134 5.606927 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869067 4.502735 2.595553 5.990148 6.112087 43 H 7.364170 2.554668 4.507664 5.765397 5.434870 44 H 4.146865 2.310684 6.149816 3.359343 2.072135 45 H 3.494260 3.840522 6.765638 2.719266 2.043479 46 H 4.204412 4.648742 5.471396 2.622320 5.176755 47 H 3.462205 4.386516 6.569987 3.940023 5.954565 48 H 4.608826 3.468038 4.877587 3.358112 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176235 11.265590 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952633 0.000000 11 C 2.201441 1.321496 5.663026 11.335696 2.085602 12 C 2.431676 3.599826 3.369521 10.035439 3.470145 13 C 3.293659 4.409065 2.965407 10.001791 4.286424 14 C 4.606381 5.891157 2.475592 10.044287 5.723928 15 C 5.734105 6.925351 3.169183 10.357339 6.776771 16 C 4.710872 6.426909 1.304377 8.888129 5.981945 17 C 6.029075 8.036076 2.305424 7.756025 7.344847 18 C 5.241610 7.365603 1.377539 6.858436 6.547511 19 C 8.243657 10.390647 6.482214 1.162477 9.104927 20 C 5.630075 7.867021 2.461139 5.389752 6.853875 21 C 6.547265 8.798904 3.730690 4.829849 7.727633 22 C 7.270408 9.521158 4.875024 3.508333 8.343537 23 C 7.190189 9.401424 5.085707 2.591206 8.170236 24 C 6.363274 8.532752 4.248312 3.508909 7.344819 25 C 5.530633 7.726733 2.867738 4.831016 6.645472 26 C 4.018184 4.363530 4.421576 11.335374 4.647610 27 C 4.390462 4.473134 5.177653 11.501114 4.770125 28 C 5.474516 5.047083 6.526913 12.814296 5.615491 29 C 6.166181 5.501406 7.202036 13.905310 6.288114 30 C 5.907771 5.408303 6.683562 13.778328 6.195142 31 C 4.902545 4.858827 5.358722 12.559629 5.424325 32 H 2.100207 2.150286 6.356828 9.657790 1.081900 33 H 3.230216 2.148920 6.155730 12.279026 3.145710 34 H 3.253571 5.037682 1.905907 8.155893 4.394439 35 H 5.082958 6.123496 3.320574 10.941018 6.138318 36 H 6.899000 8.925770 3.349424 7.712844 8.199075 37 H 6.919461 9.124906 4.072025 5.633690 8.124197 38 H 8.103770 10.335396 5.833619 3.490921 9.145673 39 H 6.619543 8.676528 4.888204 3.492335 7.480469 40 H 5.115147 7.205552 2.520759 5.645365 6.206584 41 H 4.182008 4.544825 4.920311 10.692505 4.576250 42 H 7.113444 6.226758 8.275373 14.906753 7.112742 43 H 6.704648 6.077838 7.445167 14.691801 6.963971 44 H 3.259577 3.955579 4.080087 10.965180 4.116276 45 H 2.520674 4.186071 2.760384 9.208949 3.749305 46 H 5.634811 6.959329 2.985572 9.629317 6.662744 47 H 6.634124 7.914801 3.468629 10.540045 7.738631 48 H 6.076930 6.932232 4.175815 11.318475 6.976694 11 12 13 14 15 11 C 0.000000 12 C 2.521205 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532917 0.000000 16 C 5.445168 2.965566 2.519003 1.503243 2.479218 17 C 7.206960 4.782698 4.811631 3.912248 4.669269 18 C 6.669369 4.379721 4.263889 3.667466 4.342961 19 C 10.374358 8.959078 8.918760 8.913598 9.256472 20 C 7.386070 5.359535 5.276005 4.929746 5.473947 21 C 8.379329 6.405357 6.522848 6.142217 6.763198 22 C 9.258779 7.483817 7.588431 7.339776 7.878749 23 C 9.256590 7.670923 7.620004 7.537296 7.927657 24 C 8.367659 6.824706 6.587839 6.593389 6.867918 25 C 7.390036 5.626415 5.332682 5.231829 5.558189 26 C 3.299719 2.514494 1.523586 2.534746 2.994845 27 C 3.723929 3.582617 2.532694 3.619725 3.661321 28 C 4.385299 4.722785 3.806957 4.766753 4.653922 29 C 4.687407 5.081933 4.350877 5.121834 5.093111 30 C 4.351681 4.392881 3.848360 4.420316 4.634221 31 C 3.660688 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211550 6.628213 7.627509 33 H 1.081162 2.855930 3.585419 4.860581 5.904291 34 H 4.396934 2.661718 1.921873 2.470148 3.062152 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125473 5.740529 5.870917 4.948538 5.668863 37 H 8.625128 6.561836 6.816854 6.309132 7.040328 38 H 10.098479 8.346838 8.551293 8.271047 8.857028 39 H 8.614765 7.279881 6.928048 7.069139 7.210643 40 H 6.836904 5.136312 4.614017 4.607218 4.787277 41 H 4.018376 3.823966 2.724617 3.859935 3.813269 42 H 5.519590 6.129934 5.434742 6.172662 6.057206 43 H 4.997031 5.073686 4.697672 5.095518 5.347395 44 H 2.719049 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732518 4.175740 46 H 6.068601 4.220158 2.782992 2.168397 1.092503 47 H 6.834466 4.707063 3.511152 2.170152 1.092914 48 H 5.862957 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485251 3.716594 1.401809 26 C 3.860726 6.240631 5.749225 10.281068 6.755797 27 C 4.868263 7.229990 6.544776 10.512206 7.359940 28 C 6.122604 8.522774 7.897450 11.846478 8.739526 29 C 6.573671 8.983921 8.545633 12.897835 9.538790 30 C 5.869169 8.214632 7.958929 12.719609 9.088173 31 C 4.527884 6.852955 6.606901 11.479984 7.760442 32 H 6.768053 7.946501 7.060646 8.903921 7.156881 33 H 5.721278 7.616430 7.214051 11.287621 8.079030 34 H 2.423392 4.170882 3.155666 7.093388 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779783 4.033575 2.685849 4.591078 2.151785 41 H 4.885032 7.125814 6.264828 9.746589 6.893156 42 H 7.638028 10.050815 9.622205 13.915271 10.609181 43 H 6.515035 8.776675 8.662089 13.614934 9.866107 44 H 3.376801 5.133241 5.001461 9.872541 6.121828 45 H 2.554160 3.920938 3.532029 8.118900 4.475618 46 H 2.763857 4.791733 4.182528 8.565548 5.078168 47 H 2.689342 4.480392 4.393031 9.430207 5.579033 48 H 3.434341 5.703696 5.399234 10.233823 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030001 9.070190 9.021976 7.912629 6.702623 27 C 8.693321 9.599915 9.351895 8.128941 7.045043 28 C 10.076081 10.982821 10.710404 9.465623 8.406321 29 C 10.839070 11.845460 11.699282 10.509156 9.368504 30 C 10.323066 11.429477 11.446216 10.350760 9.120996 31 C 8.969713 10.100032 10.178272 9.135237 7.873604 32 H 7.940024 8.388801 8.111146 7.339513 6.831161 33 H 9.098702 10.063258 10.119441 9.214406 8.156607 34 H 5.101083 5.995408 5.840148 4.722237 3.528085 35 H 6.800798 8.069982 8.397428 7.540834 6.166302 36 H 2.928287 4.248911 5.272150 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084234 41 H 8.244161 9.036102 8.656834 7.381810 6.399238 42 H 11.916360 12.911699 12.736605 11.525902 10.407249 43 H 11.054647 12.213260 12.312955 11.263350 10.000948 44 H 7.088665 8.245749 8.555100 7.776958 6.541110 45 H 5.419278 6.517962 6.812283 6.091282 4.901646 46 H 6.433249 7.420245 7.299562 6.144510 4.914666 47 H 6.774059 7.930410 8.086457 7.124113 5.812664 48 H 7.825997 8.928268 8.927698 7.816112 6.534643 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617069 5.600433 6.418159 7.181294 7.195017 33 H 3.148027 3.671371 4.079972 4.070423 3.593765 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100514 36 H 7.294822 8.306244 9.593929 10.024526 9.210554 37 H 8.335469 9.140027 10.509822 11.159195 10.518736 38 H 10.049612 10.624907 12.010025 12.843286 12.381196 39 H 8.134106 8.165309 9.447594 10.583591 10.567259 40 H 5.881367 6.107173 7.445989 8.457238 8.301748 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991293 4.929828 4.986114 4.051171 45 H 3.459950 4.486556 5.711446 6.135336 5.431459 46 H 3.321362 3.651458 4.732507 5.438056 5.221070 47 H 4.004028 4.723066 5.635205 5.956305 5.402181 48 H 2.662844 3.187456 3.923788 4.232179 3.844639 31 32 33 34 35 31 C 0.000000 32 H 6.462261 0.000000 33 H 3.094467 4.161885 0.000000 34 H 4.431164 5.025808 4.972410 0.000000 35 H 2.829448 7.117592 4.766483 3.474617 0.000000 36 H 7.850862 8.751708 8.539458 5.213481 5.205135 37 H 9.141959 8.403235 9.278418 5.631146 6.814885 38 H 11.035686 9.149066 10.906079 7.020050 8.938927 39 H 9.429242 7.385677 9.487459 5.010182 8.078583 40 H 7.113775 6.459148 7.565701 2.740071 5.624274 41 H 3.368893 5.262547 4.235252 3.170663 4.520358 42 H 3.389605 7.961232 4.837398 6.929718 6.060476 43 H 2.135752 7.984428 4.096577 6.552621 4.572645 44 H 2.806449 5.153990 2.676935 3.641785 2.557002 45 H 4.104402 4.599010 3.786430 2.555021 3.024792 46 H 4.246084 7.405778 6.244994 2.639543 3.062179 47 H 4.424392 8.587174 6.821982 3.871033 2.512283 48 H 3.062545 7.870450 5.725233 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472605 0.000000 41 H 8.202834 8.801726 10.082861 7.316242 5.416227 42 H 11.087530 12.242324 13.914830 11.558817 9.475824 43 H 9.723427 11.167127 13.133752 11.532066 9.223434 44 H 6.023909 7.103722 9.055102 8.290326 6.096525 45 H 4.826084 5.525908 7.338668 6.660622 4.587091 46 H 5.803138 6.868295 8.444930 6.372332 4.036994 47 H 5.371095 6.958218 8.858580 7.544099 5.157626 48 H 6.700427 8.105740 9.917377 8.081601 5.697161 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490517 6.393223 6.056350 4.762132 4.403987 47 H 4.891512 6.870272 5.982080 4.903904 4.822648 48 H 3.550609 5.129078 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724284 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9603541482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000015 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1350 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1330 708. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000086 0.000000626 0.000000156 2 9 0.000000279 0.000001068 0.000000650 3 9 -0.000000333 0.000000504 -0.000000047 4 8 -0.000000165 0.000000002 -0.000000120 5 7 0.000000619 0.000000034 0.000000336 6 7 0.000000801 -0.000000692 0.000000301 7 7 0.000000736 -0.000000440 0.000000538 8 7 -0.000000346 0.000000147 -0.000000173 9 7 -0.000000490 -0.000002011 -0.000001155 10 6 0.000000808 -0.000000678 0.000000358 11 6 0.000000936 0.000000008 0.000000494 12 6 0.000000363 0.000000080 0.000000453 13 6 0.000000078 0.000000296 0.000000142 14 6 -0.000000149 0.000000659 0.000000176 15 6 -0.000000513 0.000000731 -0.000000124 16 6 0.000000132 0.000000356 0.000000021 17 6 -0.000000044 0.000000191 0.000000063 18 6 -0.000000160 -0.000000235 -0.000000133 19 6 -0.000000244 -0.000001830 -0.000000806 20 6 -0.000000212 -0.000000539 -0.000000270 21 6 -0.000000102 -0.000000704 -0.000000393 22 6 -0.000000184 -0.000001069 -0.000000550 23 6 -0.000000417 -0.000001267 -0.000000769 24 6 -0.000000466 -0.000001124 -0.000000873 25 6 -0.000000348 -0.000000772 -0.000000566 26 6 0.000000021 0.000000581 0.000000225 27 6 -0.000000175 0.000000454 0.000000058 28 6 -0.000000121 0.000000582 0.000000193 29 6 -0.000000059 0.000001006 0.000000336 30 6 0.000000135 0.000001137 0.000000484 31 6 0.000000247 0.000000873 0.000000526 32 1 0.000000876 -0.000001020 0.000000258 33 1 0.000000833 0.000000201 0.000000728 34 1 -0.000000193 -0.000000070 -0.000000164 35 1 -0.000000020 0.000000860 0.000000329 36 1 0.000000007 0.000000117 0.000000060 37 1 0.000000051 -0.000000545 -0.000000194 38 1 -0.000000051 -0.000001250 -0.000000518 39 1 -0.000000575 -0.000001317 -0.000000917 40 1 -0.000000502 -0.000000610 -0.000000576 41 1 -0.000000248 0.000000164 -0.000000147 42 1 -0.000000043 0.000001139 0.000000401 43 1 0.000000236 0.000001402 0.000000723 44 1 0.000000595 0.000000434 0.000000538 45 1 0.000000453 0.000000028 0.000000382 46 1 -0.000000705 0.000000538 -0.000000301 47 1 -0.000000686 0.000000976 -0.000000114 48 1 -0.000000568 0.000000974 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 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 0.000000186 RMS 0.000000049 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= 1.36D-11 DEPred=-1.85D-11 R=-7.39D-01 Trust test=-7.39D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.80031872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54838 R8 2.54079 -0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 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 2.64756 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 2.04890 -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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 -0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 -0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A50 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A51 2.10847 0.00000 0.00000 -0.00000 -0.00000 2.10847 A52 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A56 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A59 2.09435 -0.00000 0.00000 0.00000 0.00000 2.09435 A60 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A61 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A62 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A63 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A64 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A68 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A69 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A70 2.08686 0.00000 0.00000 0.00000 0.00000 2.08686 A71 2.10178 -0.00000 0.00000 -0.00000 -0.00000 2.10178 A72 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A73 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A74 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A75 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 A76 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A77 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A78 2.08260 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A79 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A80 2.08113 0.00000 0.00000 -0.00000 -0.00000 2.08113 A81 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A82 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 A83 2.14728 0.00000 0.00000 0.00000 0.00000 2.14728 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D2 3.11755 0.00000 0.00000 0.00000 0.00000 3.11756 D3 0.00669 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D4 -3.11304 -0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.27960 -0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82507 D7 -2.92437 -0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D9 3.11117 0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D11 -3.13409 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0.00081 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 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.850816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964484 7.976610 6.695389 2 9 0 -1.994763 10.815127 2.800208 3 9 0 2.387001 9.360155 -0.036054 4 8 0 1.081040 8.426396 4.479611 5 7 0 1.111817 11.204082 5.090518 6 7 0 2.122456 10.931600 5.940770 7 7 0 2.691236 12.623094 4.552816 8 7 0 -0.489713 7.380868 6.490454 9 7 0 3.765514 4.212377 11.970405 10 6 0 3.042670 11.807313 5.578961 11 6 0 1.467943 12.209530 4.271983 12 6 0 -0.110354 10.433928 5.116189 13 6 0 -0.055254 9.193682 4.184244 14 6 0 -1.352893 8.342838 4.379035 15 6 0 -1.366119 7.118931 3.456152 16 6 0 -1.476019 7.894193 5.808474 17 6 0 -2.183961 7.277357 8.050515 18 6 0 -0.864688 7.031798 7.769187 19 6 0 2.980419 4.692448 11.260117 20 6 0 0.122880 6.437196 8.679386 21 6 0 -0.115378 6.360316 10.059258 22 6 0 0.815469 5.786673 10.908697 23 6 0 2.015176 5.282149 10.387290 24 6 0 2.268691 5.360171 9.011600 25 6 0 1.328060 5.933177 8.170882 26 6 0 0.068980 9.646647 2.734864 27 6 0 1.185381 9.289439 1.978299 28 6 0 1.299924 9.719923 0.665796 29 6 0 0.336117 10.505731 0.054416 30 6 0 -0.782373 10.869070 0.796878 31 6 0 -0.895017 10.438601 2.108455 32 1 0 4.000055 11.862268 6.079861 33 1 0 0.813303 12.606026 3.508340 34 1 0 0.898012 7.979857 5.329454 35 1 0 -2.211511 8.977294 4.142465 36 1 0 -2.733956 7.070002 8.957309 37 1 0 -1.029263 6.767004 10.479612 38 1 0 0.623751 5.734165 11.974944 39 1 0 3.197076 4.969533 8.608859 40 1 0 1.518914 5.987284 7.104950 41 1 0 1.958309 8.675431 2.423416 42 1 0 0.459685 10.823446 -0.974740 43 1 0 -1.569165 11.481949 0.371105 44 1 0 -0.941535 11.084418 4.839193 45 1 0 -0.251350 10.109627 6.148703 46 1 0 -0.485222 6.498881 3.638144 47 1 0 -2.260573 6.517134 3.635744 48 1 0 -1.365649 7.427273 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916296 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634463 4.241108 4.792564 0.000000 5 N 5.441362 3.879129 5.595346 2.844239 0.000000 6 N 5.931136 5.179593 6.185616 3.081489 1.348542 7 N 7.626769 5.319678 5.638888 4.495594 2.190270 8 N 2.553703 5.260915 7.401917 2.757514 4.375121 9 N 9.342812 12.683439 13.136019 9.004241 10.161639 10 C 7.211560 5.837947 6.160104 4.060439 2.081023 11 C 6.590669 4.012582 5.246217 3.808531 1.344526 12 C 4.083912 3.009996 5.825408 2.419677 1.444818 13 C 4.031219 2.882071 4.878857 1.402546 2.495014 14 C 2.845495 3.002817 5.874926 2.437442 3.842879 15 C 3.712551 3.806222 5.595043 2.957283 5.049731 16 C 1.734629 4.224999 7.157547 2.930472 4.262361 17 C 1.713050 6.333825 9.519682 4.973116 5.919705 18 C 2.540641 6.346763 8.770206 4.068424 5.337583 19 C 8.183174 11.567614 12.236958 7.970275 9.162806 20 C 3.979680 7.629903 9.467250 4.744797 6.048237 21 C 4.695256 8.721883 10.824799 6.068984 7.046734 22 C 6.069254 9.946374 11.620115 6.954985 7.955335 23 C 6.759236 10.210645 11.198861 6.757187 7.996320 24 C 6.292591 9.301342 9.893124 5.599212 7.131938 25 C 4.977814 7.982401 8.956525 4.461238 6.108833 26 C 5.260863 2.372478 3.623988 2.357418 3.010351 27 C 6.418398 3.621682 2.346596 2.648073 3.654747 28 C 7.588169 4.075556 1.343042 4.033151 4.670790 29 C 7.835365 3.614983 2.350884 4.945796 5.143124 30 C 6.922453 2.342249 3.607704 4.795986 4.704841 31 C 5.602147 1.352677 4.066154 3.684582 3.675056 32 H 7.998876 6.913065 6.801980 4.784001 3.123128 33 H 6.772034 3.404997 5.057166 4.299344 2.134911 34 H 4.096909 4.775353 5.736810 0.977307 3.240128 35 H 2.843546 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244463 10.599508 6.036868 6.843439 37 H 4.419115 8.734571 11.356696 6.573202 7.301659 38 H 6.765922 10.809652 12.669686 7.977296 8.806448 39 H 7.118195 9.739948 9.729764 5.786035 7.456315 40 H 4.921994 7.361033 7.945048 3.610182 5.607018 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869063 4.502735 2.595553 5.990148 6.112079 43 H 7.364162 2.554668 4.507664 5.765397 5.434862 44 H 4.146837 2.310685 6.149818 3.359343 2.072134 45 H 3.494242 3.840526 6.765636 2.719264 2.043480 46 H 4.204422 4.648745 5.471407 2.622319 5.176760 47 H 3.462223 4.386516 6.569993 3.940022 5.954566 48 H 4.608835 3.468043 4.877591 3.358108 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442215 6.430693 0.000000 9 N 9.176279 11.265650 7.627330 0.000000 10 C 1.320823 1.357194 5.736023 9.952694 0.000000 11 C 2.201441 1.321495 5.663039 11.335740 2.085602 12 C 2.431677 3.599826 3.369524 10.035454 3.470145 13 C 3.293654 4.409073 2.965409 10.001799 4.286425 14 C 4.606381 5.891161 2.475592 10.044287 5.723931 15 C 5.734102 6.925361 3.169177 10.357327 6.776774 16 C 4.710877 6.426912 1.304377 8.888129 5.981951 17 C 6.029075 8.036066 2.305424 7.756023 7.344845 18 C 5.241621 7.365611 1.377539 6.858436 6.547525 19 C 8.243699 10.390701 6.482214 1.162477 9.104983 20 C 5.630096 7.867043 2.461140 5.389751 6.853901 21 C 6.547250 8.798885 3.730686 4.829850 7.727620 22 C 7.270405 9.521155 4.875021 3.508333 8.343538 23 C 7.190225 9.401469 5.085707 2.591207 8.170284 24 C 6.363348 8.532839 4.248315 3.508909 7.344910 25 C 5.530704 7.726813 2.867742 4.831016 6.645556 26 C 4.018170 4.363532 4.421578 11.335382 4.647601 27 C 4.390441 4.473142 5.177656 11.501123 4.770113 28 C 5.474493 5.047086 6.526915 12.814305 5.615475 29 C 6.166160 5.501402 7.202038 13.905318 6.288095 30 C 5.907754 5.408293 6.683563 13.778336 6.195125 31 C 4.902532 4.858819 5.358723 12.559637 5.424312 32 H 2.100207 2.150286 6.356850 9.657865 1.081900 33 H 3.230217 2.148920 6.155739 12.279065 3.145710 34 H 3.253576 5.037705 1.905909 8.155900 4.394455 35 H 5.082960 6.123494 3.320575 10.941020 6.138318 36 H 6.898998 8.925755 3.349423 7.712839 8.199070 37 H 6.919413 9.124846 4.072018 5.633691 8.124145 38 H 8.103746 10.335368 5.833615 3.490922 9.145649 39 H 6.619648 8.676656 4.888209 3.492334 7.480599 40 H 5.115255 7.205672 2.520767 5.645366 6.206708 41 H 4.181988 4.544840 4.920315 10.692514 4.576242 42 H 7.113423 6.226751 8.275375 14.906761 7.112721 43 H 6.704634 6.077823 7.445167 14.691809 6.963953 44 H 3.259580 3.955573 4.080084 10.965192 4.116275 45 H 2.520680 4.186070 2.760387 9.208962 3.749308 46 H 5.634808 6.959346 2.985564 9.629301 6.662751 47 H 6.634123 7.914808 3.468624 10.540029 7.738635 48 H 6.076922 6.932238 4.175810 11.318463 6.976692 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379818 1.552342 0.000000 14 C 4.787472 2.541644 1.563888 0.000000 15 C 5.883170 3.914316 2.559898 1.532918 0.000000 16 C 5.445168 2.965561 2.519001 1.503242 2.479219 17 C 7.206944 4.782683 4.811626 3.912249 4.669276 18 C 6.669372 4.379715 4.263888 3.667465 4.342959 19 C 10.374398 8.959092 8.918767 8.913598 9.256461 20 C 7.386084 5.359536 5.276006 4.929745 5.473943 21 C 8.379306 6.405332 6.522834 6.142212 6.763199 22 C 9.258769 7.483801 7.588421 7.339772 7.878747 23 C 9.256622 7.670932 7.620010 7.537296 7.927647 24 C 8.367729 6.824741 6.587859 6.593392 6.867902 25 C 7.390101 5.626450 5.332704 5.231833 5.558173 26 C 3.299727 2.514494 1.523586 2.534747 2.994849 27 C 3.723944 3.582616 2.532694 3.619726 3.661326 28 C 4.385312 4.722784 3.806957 4.766755 4.653927 29 C 4.687412 5.081933 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613646 32 H 3.130592 4.456936 5.211549 6.628216 7.627511 33 H 1.081162 2.855929 3.585433 4.860585 5.904305 34 H 4.396954 2.661719 1.921873 2.470147 3.062147 35 H 4.899235 2.735833 2.167490 1.093492 2.153886 36 H 8.125453 5.740512 5.870911 4.948538 5.668871 37 H 8.625068 6.561786 6.816826 6.309123 7.040335 38 H 10.098447 8.346808 8.551276 8.271042 8.857030 39 H 8.614868 7.279935 6.928081 7.069145 7.210621 40 H 6.837006 5.136373 4.614057 4.607225 4.787251 41 H 4.018397 3.823965 2.724617 3.859938 3.813274 42 H 5.519594 6.129934 5.434742 6.172663 6.057211 43 H 4.997023 5.073687 4.697672 5.095517 5.347399 44 H 2.719041 1.091203 2.188454 2.810199 4.221156 45 H 3.299642 1.091392 2.176352 2.732520 4.175740 46 H 6.068618 4.220158 2.782993 2.168398 1.092502 47 H 6.834472 4.707062 3.511153 2.170152 1.092914 48 H 5.862966 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227274 0.000000 21 C 4.719459 3.025731 2.501355 3.715885 1.402400 22 C 5.975352 4.403172 3.772239 2.451088 2.423363 23 C 6.322718 5.203279 4.267241 1.428730 2.798545 24 C 5.541131 4.942205 3.762444 2.451172 2.423810 25 C 4.158054 3.762392 2.485250 3.716594 1.401810 26 C 3.860725 6.240627 5.749224 10.281075 6.755799 27 C 4.868264 7.229989 6.544777 10.512214 7.359942 28 C 6.122605 8.522774 7.897451 11.846486 8.739528 29 C 6.573671 8.983919 8.545633 12.897843 9.538792 30 C 5.869168 8.214627 7.958928 12.719616 9.088174 31 C 4.527882 6.852949 6.606899 11.479991 7.760443 32 H 6.768061 7.946505 7.060664 8.903989 7.156913 33 H 5.721274 7.616407 7.214048 11.287655 8.079038 34 H 2.423391 4.170880 3.155666 7.093394 3.768644 35 H 2.118878 4.261854 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825938 2.737572 2.728297 4.581541 2.162642 38 H 6.862952 5.066146 4.646256 2.673954 3.406733 39 H 6.183333 5.881612 4.632052 2.674488 3.407300 40 H 3.779786 4.033567 2.685848 4.591079 2.151785 41 H 4.885034 7.125816 6.264831 9.746597 6.893160 42 H 7.638028 10.050813 9.622205 13.915279 10.609183 43 H 6.515033 8.776668 8.662087 13.614941 9.866107 44 H 3.376790 5.133218 5.001450 9.872551 6.121824 45 H 2.554157 3.920922 3.532023 8.118911 4.475617 46 H 2.763857 4.791738 4.182525 8.565532 5.078160 47 H 2.689344 4.480403 4.393032 9.430193 5.579029 48 H 3.434342 5.703702 5.399233 10.233811 6.521397 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029988 9.070181 9.021981 7.912649 6.702643 27 C 8.693310 9.599907 9.351901 8.128962 7.045064 28 C 10.076070 10.982813 10.710410 9.465643 8.406340 29 C 10.839059 11.845451 11.699288 10.509176 9.368523 30 C 10.323054 11.429468 11.446221 10.350778 9.121014 31 C 8.969700 10.100022 10.178277 9.135256 7.873622 32 H 7.940017 8.388808 8.111205 7.339617 6.831254 33 H 9.098674 10.063243 10.119467 9.214469 8.156665 34 H 5.101071 5.995400 5.840153 4.722257 3.528109 35 H 6.800794 8.069979 8.397429 7.540839 6.166308 36 H 2.928293 4.248914 5.272145 5.287055 4.290782 37 H 1.085025 2.132651 3.388499 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142603 1.084234 41 H 8.244151 9.036095 8.656841 7.381832 6.399260 42 H 11.916348 12.911690 12.736611 11.525921 10.407267 43 H 11.054634 12.213251 12.312960 11.263367 10.000965 44 H 7.088636 8.245729 8.555106 7.776987 6.541138 45 H 5.419250 6.517943 6.812290 6.091315 4.901681 46 H 6.433249 7.420241 7.299548 6.144487 4.914644 47 H 6.774068 7.930413 8.086445 7.124087 5.812639 48 H 7.825996 8.928264 8.927688 7.816096 6.534629 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617057 5.600415 6.418135 7.181269 7.194996 33 H 3.148047 3.671405 4.080006 4.070447 3.593776 34 H 3.193334 3.609407 4.993904 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053580 4.100512 36 H 7.294818 8.306243 9.593928 10.024524 9.210549 37 H 8.335443 9.140003 10.509797 11.159169 10.518709 38 H 10.049595 10.624891 12.010009 12.843270 12.381179 39 H 8.134138 8.165343 9.447627 10.583623 10.567289 40 H 5.881403 6.107211 7.446024 8.457270 8.301779 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741628 3.991294 4.929830 4.986117 4.051174 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321368 3.651467 4.732517 5.438065 5.221077 47 H 4.004030 4.723070 5.635210 5.956309 5.402183 48 H 2.662846 3.187460 3.923792 4.232184 3.844644 31 32 33 34 35 31 C 0.000000 32 H 6.462246 0.000000 33 H 3.094473 4.161885 0.000000 34 H 4.431163 5.025823 4.972431 0.000000 35 H 2.829447 7.117593 4.766478 3.474616 0.000000 36 H 7.850856 8.751709 8.539430 5.213479 5.205135 37 H 9.141932 8.403187 9.278355 5.631122 6.814876 38 H 11.035668 9.149048 10.906044 7.020035 8.938922 39 H 9.429272 7.385824 9.487555 5.010214 8.078591 40 H 7.113807 6.459280 7.565794 2.740120 5.624282 41 H 3.368892 5.262533 4.235289 3.170664 4.520359 42 H 3.389605 7.961204 4.837421 6.929718 6.060475 43 H 2.135752 7.984407 4.096577 6.552620 4.572642 44 H 2.806451 5.153990 2.676923 3.641784 2.556998 45 H 4.104404 4.599014 3.786424 2.555020 3.024798 46 H 4.246089 7.405782 6.245017 2.639537 3.062179 47 H 4.424393 8.587178 6.821990 3.871030 2.512281 48 H 3.062549 7.870446 5.725250 3.737045 2.475292 36 37 38 39 40 36 H 0.000000 37 H 2.305471 0.000000 38 H 4.707949 2.456671 0.000000 39 H 6.301629 4.959089 4.305484 0.000000 40 H 4.763446 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801703 10.082846 7.316279 5.416269 42 H 11.087528 12.242299 13.914813 11.558849 9.475855 43 H 9.723420 11.167100 13.133735 11.532095 9.223462 44 H 6.023884 7.103667 9.055069 8.290374 6.096576 45 H 4.826067 5.525853 7.338635 6.660674 4.587152 46 H 5.803145 6.868301 8.444931 6.372302 4.036960 47 H 5.371109 6.958239 8.858591 7.544063 5.157583 48 H 6.700434 8.105744 9.917377 8.081581 5.697139 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529432 0.000000 45 H 4.562595 7.194342 6.082807 1.772397 0.000000 46 H 3.490527 6.393232 6.056356 4.762130 4.403986 47 H 4.891518 6.870276 5.982081 4.903899 4.822650 48 H 3.550611 5.129083 4.542025 4.412052 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303375 0.0724282 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9597954832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000016 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2585 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 256. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000077 0.000000583 0.000000292 2 9 0.000000346 0.000001062 0.000000635 3 9 -0.000000303 0.000000472 -0.000000048 4 8 -0.000000076 -0.000000029 -0.000000064 5 7 0.000000777 -0.000000382 0.000000624 6 7 0.000000325 -0.000000258 0.000000023 7 7 0.000001316 -0.000000278 0.000000473 8 7 -0.000000117 -0.000000103 -0.000000020 9 7 -0.000000477 -0.000002018 -0.000001141 10 6 0.000000834 -0.000000826 0.000000427 11 6 0.000000461 -0.000000302 0.000000690 12 6 0.000000596 0.000000360 0.000000354 13 6 -0.000000012 0.000000383 0.000000177 14 6 -0.000000141 0.000000615 0.000000039 15 6 -0.000000567 0.000000832 -0.000000067 16 6 -0.000000153 0.000000329 0.000000184 17 6 -0.000000041 0.000000096 0.000000000 18 6 -0.000000093 0.000000029 -0.000000329 19 6 -0.000000248 -0.000001786 -0.000000822 20 6 -0.000000225 -0.000000532 -0.000000428 21 6 -0.000000121 -0.000000728 -0.000000381 22 6 -0.000000293 -0.000001089 -0.000000491 23 6 -0.000000330 -0.000001312 -0.000000808 24 6 -0.000000414 -0.000001100 -0.000000841 25 6 -0.000000478 -0.000000671 -0.000000585 26 6 -0.000000009 0.000000544 0.000000243 27 6 -0.000000122 0.000000390 0.000000067 28 6 -0.000000202 0.000000676 0.000000066 29 6 -0.000000008 0.000000971 0.000000381 30 6 0.000000140 0.000001114 0.000000579 31 6 0.000000088 0.000000938 0.000000414 32 1 0.000000929 -0.000001006 0.000000246 33 1 0.000000810 0.000000302 0.000000612 34 1 -0.000000107 -0.000000160 -0.000000143 35 1 -0.000000025 0.000000894 0.000000319 36 1 -0.000000054 0.000000141 -0.000000008 37 1 0.000000052 -0.000000623 -0.000000179 38 1 -0.000000076 -0.000001288 -0.000000512 39 1 -0.000000546 -0.000001261 -0.000000916 40 1 -0.000000438 -0.000000572 -0.000000544 41 1 -0.000000253 0.000000131 -0.000000116 42 1 -0.000000048 0.000001138 0.000000412 43 1 0.000000258 0.000001397 0.000000722 44 1 0.000000556 0.000000419 0.000000625 45 1 0.000000462 0.000000010 0.000000276 46 1 -0.000000655 0.000000534 -0.000000275 47 1 -0.000000674 0.000000978 -0.000000111 48 1 -0.000000565 0.000000986 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 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 0.000000362 RMS 0.000000070 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= -4.55D-12 DEPred=-1.85D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-9.26919533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 -0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54838 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49727 R13 2.46491 0.00000 0.00000 0.00000 0.00000 2.46492 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.96621 -0.00000 0.00000 -0.00000 -0.00000 1.96620 A16 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 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0.00000 0.00081 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 0.000294 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.684045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964497 7.976592 6.695385 2 9 0 -1.994763 10.815144 2.800213 3 9 0 2.386978 9.360132 -0.036065 4 8 0 1.081031 8.426394 4.479607 5 7 0 1.111835 11.204068 5.090522 6 7 0 2.122454 10.931584 5.940796 7 7 0 2.691291 12.623036 4.552814 8 7 0 -0.489718 7.380880 6.490457 9 7 0 3.765537 4.212425 11.970409 10 6 0 3.042692 11.807271 5.578982 11 6 0 1.467993 12.209492 4.271971 12 6 0 -0.110349 10.433933 5.116187 13 6 0 -0.055261 9.193686 4.184244 14 6 0 -1.352903 8.342849 4.379039 15 6 0 -1.366142 7.118946 3.456152 16 6 0 -1.476027 7.894199 5.808477 17 6 0 -2.183971 7.277336 8.050509 18 6 0 -0.864694 7.031795 7.769186 19 6 0 2.980436 4.692486 11.260120 20 6 0 0.122878 6.437201 8.679384 21 6 0 -0.115412 6.360251 10.059248 22 6 0 0.815441 5.786619 10.908688 23 6 0 2.015186 5.282175 10.387291 24 6 0 2.268732 5.360264 9.011610 25 6 0 1.328094 5.933259 8.170892 26 6 0 0.068972 9.646648 2.734862 27 6 0 1.185366 9.289428 1.978293 28 6 0 1.299907 9.719910 0.665788 29 6 0 0.336105 10.505726 0.054412 30 6 0 -0.782379 10.869075 0.796878 31 6 0 -0.895022 10.438608 2.108456 32 1 0 4.000070 11.862216 6.079897 33 1 0 0.813374 12.605984 3.508309 34 1 0 0.898004 7.979859 5.329453 35 1 0 -2.211518 8.977312 4.142475 36 1 0 -2.733970 7.069973 8.957299 37 1 0 -1.029328 6.766875 10.479596 38 1 0 0.623697 5.734057 11.974927 39 1 0 3.197147 4.969689 8.608878 40 1 0 1.518975 5.987416 7.104968 41 1 0 1.958290 8.675414 2.423408 42 1 0 0.459672 10.823438 -0.974745 43 1 0 -1.569168 11.481960 0.371107 44 1 0 -0.941519 11.084435 4.839188 45 1 0 -0.251353 10.109635 6.148701 46 1 0 -0.485247 6.498891 3.638136 47 1 0 -2.260598 6.517153 3.635748 48 1 0 -1.365678 7.427290 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916313 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634467 4.241108 4.792563 0.000000 5 N 5.441385 3.879139 5.595354 2.844229 0.000000 6 N 5.931143 5.179603 6.185653 3.081495 1.348542 7 N 7.626795 5.319698 5.638880 4.495565 2.190270 8 N 2.553703 5.260915 7.401913 2.757511 4.375106 9 N 9.342814 12.683431 13.136009 9.004233 10.161597 10 C 7.211572 5.837964 6.160131 4.060427 2.081023 11 C 6.590701 4.012599 5.246195 3.808501 1.344526 12 C 4.083939 3.009995 5.825410 2.419676 1.444818 13 C 4.031229 2.882071 4.878857 1.402546 2.495012 14 C 2.845494 3.002818 5.874923 2.437443 3.842878 15 C 3.712536 3.806219 5.595035 2.957286 5.049728 16 C 1.734629 4.225004 7.157544 2.930473 4.262361 17 C 1.713049 6.333837 9.519680 4.973119 5.919720 18 C 2.540641 6.346769 8.770203 4.068424 5.337581 19 C 8.183176 11.567608 12.236948 7.970267 9.162767 20 C 3.979681 7.629905 9.467246 4.744794 6.048222 21 C 4.695255 8.721905 10.824814 6.069004 7.046768 22 C 6.069252 9.946390 11.620126 6.955000 7.955354 23 C 6.759237 10.210641 11.198854 6.757181 7.996288 24 C 6.292595 9.301320 9.893096 5.599182 7.131857 25 C 4.977817 7.982379 8.956497 4.461204 6.108754 26 C 5.260871 2.372478 3.623988 2.357418 3.010357 27 C 6.418400 3.621682 2.346596 2.648072 3.654753 28 C 7.588171 4.075556 1.343042 4.033151 4.670799 29 C 7.835370 3.614983 2.350884 4.945795 5.143135 30 C 6.922462 2.342249 3.607705 4.795986 4.704853 31 C 5.602158 1.352677 4.066154 3.684582 3.675067 32 H 7.998881 6.913082 6.802021 4.783993 3.123128 33 H 6.772078 3.405017 5.057112 4.299306 2.134911 34 H 4.096913 4.775353 5.736809 0.977307 3.240114 35 H 2.843549 2.286105 6.225184 3.355301 4.111193 36 H 2.447724 7.244476 10.599506 6.036872 6.843458 37 H 4.419111 8.734614 11.356728 6.573240 7.301739 38 H 6.765919 10.809679 12.669709 7.977321 8.806494 39 H 7.118200 9.739910 9.729717 5.785986 7.456195 40 H 4.922001 7.360993 7.944998 3.610114 5.606890 41 H 6.555302 4.510771 2.588749 2.249345 3.771481 42 H 8.869068 4.502735 2.595553 5.990148 6.112091 43 H 7.364173 2.554668 4.507664 5.765397 5.434875 44 H 4.146878 2.310683 6.149814 3.359343 2.072135 45 H 3.494265 3.840520 6.765639 2.719268 2.043479 46 H 4.204409 4.648740 5.471392 2.622321 5.176754 47 H 3.462198 4.386515 6.569985 3.940023 5.954565 48 H 4.608822 3.468036 4.877586 3.358114 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442192 6.430668 0.000000 9 N 9.176222 11.265571 7.627330 0.000000 10 C 1.320823 1.357194 5.735995 9.952614 0.000000 11 C 2.201441 1.321496 5.663021 11.335684 2.085602 12 C 2.431675 3.599826 3.369521 10.035438 3.470144 13 C 3.293661 4.409063 2.965407 10.001791 4.286424 14 C 4.606380 5.891155 2.475593 10.044288 5.723927 15 C 5.734106 6.925348 3.169185 10.357343 6.776771 16 C 4.710869 6.426907 1.304377 8.888130 5.981941 17 C 6.029073 8.036079 2.305424 7.756026 7.344846 18 C 5.241604 7.365600 1.377539 6.858437 6.547505 19 C 8.243645 10.390629 6.482215 1.162477 9.104909 20 C 5.630067 7.867013 2.461139 5.389752 6.853865 21 C 6.547273 8.798913 3.730692 4.829850 7.727640 22 C 7.270413 9.521163 4.875025 3.508333 8.343540 23 C 7.190178 9.401409 5.085708 2.591207 8.170219 24 C 6.363246 8.532718 4.248311 3.508910 7.344783 25 C 5.530605 7.726701 2.867736 4.831017 6.645439 26 C 4.018191 4.363530 4.421575 11.335373 4.647614 27 C 4.390471 4.473132 5.177652 11.501114 4.770131 28 C 5.474526 5.047084 6.526912 12.814295 5.615500 29 C 6.166191 5.501412 7.202036 13.905309 6.288125 30 C 5.907779 5.408311 6.683562 13.778328 6.195151 31 C 4.902551 4.858833 5.358722 12.559628 5.424332 32 H 2.100207 2.150286 6.356818 9.657766 1.081900 33 H 3.230216 2.148920 6.155727 12.279016 3.145710 34 H 3.253567 5.037673 1.905906 8.155893 4.394432 35 H 5.082957 6.123498 3.320574 10.941018 6.138317 36 H 6.898999 8.925775 3.349423 7.712846 8.199075 37 H 6.919483 9.124932 4.072028 5.633690 8.124221 38 H 8.103784 10.335412 5.833621 3.490922 9.145686 39 H 6.619503 8.676478 4.888202 3.492335 7.480418 40 H 5.115103 7.205503 2.520756 5.645365 6.206533 41 H 4.182017 4.544819 4.920310 10.692504 4.576254 42 H 7.113455 6.226764 8.275373 14.906752 7.112754 43 H 6.704656 6.077848 7.445167 14.691800 6.963981 44 H 3.259576 3.955581 4.080090 10.965181 4.116276 45 H 2.520671 4.186072 2.760384 9.208951 3.749303 46 H 5.634812 6.959324 2.985575 9.629323 6.662742 47 H 6.634123 7.914798 3.468631 10.540049 7.738630 48 H 6.076933 6.932230 4.175817 11.318480 6.976695 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379805 1.552342 0.000000 14 C 4.787467 2.541645 1.563888 0.000000 15 C 5.883158 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965568 2.519003 1.503243 2.479218 17 C 7.206966 4.782705 4.811633 3.912248 4.669266 18 C 6.669369 4.379724 4.263891 3.667466 4.342960 19 C 10.374347 8.959078 8.918760 8.913599 9.256476 20 C 7.386066 5.359537 5.276005 4.929746 5.473948 21 C 8.379342 6.405370 6.522856 6.142219 6.763196 22 C 9.258787 7.483828 7.588437 7.339778 7.878749 23 C 9.256580 7.670923 7.620004 7.537297 7.927660 24 C 8.367633 6.824695 6.587832 6.593388 6.867924 25 C 7.390010 5.626403 5.332675 5.231828 5.558195 26 C 3.299717 2.514494 1.523586 2.534746 2.994844 27 C 3.723923 3.582617 2.532694 3.619724 3.661319 28 C 4.385296 4.722785 3.806957 4.766753 4.653920 29 C 4.687408 5.081933 4.350877 5.121834 5.093109 30 C 4.351685 4.392881 3.848360 4.420316 4.634219 31 C 3.660692 3.108404 2.562016 3.123685 3.613641 32 H 3.130593 4.456936 5.211551 6.628211 7.627509 33 H 1.081163 2.855931 3.585414 4.860581 5.904287 34 H 4.396925 2.661718 1.921872 2.470148 3.062154 35 H 4.899240 2.735831 2.167489 1.093492 2.153886 36 H 8.125481 5.740536 5.870919 4.948537 5.668859 37 H 8.625155 6.561860 6.816868 6.309136 7.040324 38 H 10.098496 8.346855 8.551302 8.271050 8.857026 39 H 8.614724 7.279862 6.928036 7.069137 7.210651 40 H 6.836863 5.136288 4.614002 4.607216 4.787287 41 H 4.018368 3.823966 2.724617 3.859935 3.813267 42 H 5.519591 6.129934 5.434742 6.172662 6.057204 43 H 4.997038 5.073686 4.697672 5.095518 5.347393 44 H 2.719051 1.091203 2.188455 2.810207 4.221160 45 H 3.299646 1.091392 2.176351 2.732517 4.175739 46 H 6.068595 4.220159 2.782991 2.168397 1.092503 47 H 6.834464 4.707063 3.511152 2.170152 1.092914 48 H 5.862954 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607129 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719463 3.025726 2.501356 3.715885 1.402400 22 C 5.975355 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203282 4.267242 1.428730 2.798546 24 C 5.541129 4.942211 3.762445 2.451172 2.423810 25 C 4.158051 3.762399 2.485251 3.716595 1.401809 26 C 3.860726 6.240632 5.749226 10.281068 6.755797 27 C 4.868263 7.229990 6.544776 10.512205 7.359939 28 C 6.122604 8.522774 7.897450 11.846477 8.739525 29 C 6.573671 8.983922 8.545633 12.897834 9.538790 30 C 5.869170 8.214634 7.958930 12.719609 9.088174 31 C 4.527885 6.852957 6.606902 11.479984 7.760443 32 H 6.768048 7.946497 7.060637 8.903898 7.156867 33 H 5.721280 7.616439 7.214053 11.287612 8.079028 34 H 2.423391 4.170882 3.155666 7.093388 3.768641 35 H 2.118878 4.261855 4.330358 9.796784 5.699572 36 H 3.489534 1.080632 2.215234 6.603776 2.939254 37 H 4.825947 2.737560 2.728298 4.581540 2.162643 38 H 6.862956 5.066140 4.646256 2.673955 3.406734 39 H 6.183329 5.881619 4.632053 2.674489 3.407300 40 H 3.779781 4.033578 2.685850 4.591078 2.151785 41 H 4.885031 7.125814 6.264828 9.746588 6.893155 42 H 7.638028 10.050816 9.622205 13.915270 10.609181 43 H 6.515036 8.776677 8.662091 13.614934 9.866108 44 H 3.376807 5.133252 5.001467 9.872543 6.121833 45 H 2.554161 3.920945 3.532033 8.118902 4.475621 46 H 2.763857 4.791730 4.182528 8.565553 5.078170 47 H 2.689341 4.480387 4.393030 9.430211 5.579034 48 H 3.434341 5.703694 5.399234 10.233827 6.521403 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789562 2.427496 1.401029 0.000000 25 C 2.414937 2.789237 2.410069 1.385615 0.000000 26 C 8.030008 9.070196 9.021975 7.912622 6.702616 27 C 8.693327 9.599920 9.351894 8.128933 7.045035 28 C 10.076087 10.982826 10.710403 9.465615 8.406313 29 C 10.839076 11.845465 11.699282 10.509150 9.368497 30 C 10.323073 11.429483 11.446215 10.350753 9.120990 31 C 8.969720 10.100038 10.178272 9.135231 7.873598 32 H 7.940029 8.388801 8.111126 7.339473 6.831124 33 H 9.098716 10.063267 10.119433 9.214383 8.156585 34 H 5.101089 5.995413 5.840148 4.722230 3.528077 35 H 6.800800 8.069984 8.397428 7.540832 6.166300 36 H 2.928283 4.248909 5.272151 5.287067 4.290795 37 H 1.085024 2.132649 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874310 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142601 1.084233 41 H 8.244166 9.036106 8.656833 7.381802 6.399229 42 H 11.916366 12.911704 12.736605 11.525895 10.407242 43 H 11.054654 12.213266 12.312955 11.263344 10.000942 44 H 7.088681 8.245762 8.555102 7.776950 6.541102 45 H 5.419294 6.517975 6.812284 6.091272 4.901635 46 H 6.433248 7.420245 7.299566 6.144517 4.914674 47 H 6.774053 7.930406 8.086460 7.124122 5.812673 48 H 7.825996 8.928268 8.927702 7.816117 6.534649 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617075 5.600442 6.418171 7.181307 7.195029 33 H 3.148019 3.671358 4.079959 4.070415 3.593764 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053582 4.100515 36 H 7.294823 8.306244 9.593929 10.024527 9.210556 37 H 8.335482 9.140038 10.509833 11.159206 10.518748 38 H 10.049621 10.624916 12.010034 12.843295 12.381205 39 H 8.134094 8.165296 9.447581 10.583579 10.567247 40 H 5.881352 6.107157 7.445974 8.457224 8.301736 41 H 2.147050 1.082844 2.147945 3.404948 3.868981 42 H 3.911351 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986111 4.051169 45 H 3.459950 4.486557 5.711446 6.135336 5.431458 46 H 3.321360 3.651455 4.732504 5.438053 5.221067 47 H 4.004027 4.723064 5.635203 5.956303 5.402179 48 H 2.662843 3.187456 3.923786 4.232177 3.844636 31 32 33 34 35 31 C 0.000000 32 H 6.462269 0.000000 33 H 3.094466 4.161885 0.000000 34 H 4.431163 5.025802 4.972400 0.000000 35 H 2.829449 7.117591 4.766487 3.474616 0.000000 36 H 7.850865 8.751705 8.539470 5.213482 5.205135 37 H 9.141972 8.403256 9.278448 5.631156 6.814889 38 H 11.035695 9.149078 10.906099 7.020057 8.938930 39 H 9.429231 7.385619 9.487422 5.010170 8.078580 40 H 7.113762 6.459093 7.565664 2.740052 5.624270 41 H 3.368893 5.262554 4.235236 3.170663 4.520358 42 H 3.389605 7.961247 4.837391 6.929718 6.060476 43 H 2.135752 7.984440 4.096580 6.552621 4.572645 44 H 2.806448 5.153990 2.676939 3.641785 2.557004 45 H 4.104401 4.599008 3.786432 2.555022 3.024788 46 H 4.246081 7.405776 6.244986 2.639545 3.062179 47 H 4.424391 8.587172 6.821980 3.871035 2.512283 48 H 3.062543 7.870453 5.725228 3.737054 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305442 0.000000 38 H 4.707938 2.456669 0.000000 39 H 6.301645 4.959088 4.305484 0.000000 40 H 4.763464 4.299944 4.958046 2.472605 0.000000 41 H 8.202833 8.801736 10.082869 7.316229 5.416210 42 H 11.087531 12.242335 13.914838 11.558805 9.475811 43 H 9.723429 11.167140 13.133761 11.532055 9.223422 44 H 6.023921 7.103749 9.055122 8.290310 6.096506 45 H 4.826091 5.525934 7.338686 6.660606 4.587068 46 H 5.803135 6.868291 8.444929 6.372343 4.037008 47 H 5.371088 6.958207 8.858573 7.544113 5.157642 48 H 6.700423 8.105738 9.917376 8.081608 5.697169 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986090 4.529427 0.000000 45 H 4.562600 7.194342 6.082803 1.772396 0.000000 46 H 3.490515 6.393219 6.056347 4.762134 4.403988 47 H 4.891511 6.870270 5.982079 4.903906 4.822647 48 H 3.550609 5.129076 4.542017 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303372 0.0724285 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9604200164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000027 -0.000014 0.000021 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2382 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2917 1509. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000626 0.000000120 2 9 0.000000265 0.000001075 0.000000653 3 9 -0.000000341 0.000000512 -0.000000045 4 8 -0.000000186 0.000000017 -0.000000132 5 7 0.000000575 0.000000181 0.000000224 6 7 0.000000954 -0.000000834 0.000000438 7 7 0.000000503 -0.000000509 0.000000527 8 7 -0.000000404 0.000000171 -0.000000214 9 7 -0.000000471 -0.000002020 -0.000001138 10 6 0.000000823 -0.000000626 0.000000337 11 6 0.000001096 0.000000138 0.000000419 12 6 0.000000277 -0.000000011 0.000000456 13 6 0.000000106 0.000000258 0.000000122 14 6 -0.000000158 0.000000669 0.000000208 15 6 -0.000000500 0.000000718 -0.000000121 16 6 0.000000141 0.000000393 -0.000000080 17 6 -0.000000049 0.000000199 0.000000064 18 6 -0.000000157 -0.000000282 -0.000000023 19 6 -0.000000329 -0.000001788 -0.000000882 20 6 -0.000000205 -0.000000541 -0.000000229 21 6 -0.000000061 -0.000000717 -0.000000416 22 6 -0.000000107 -0.000001091 -0.000000573 23 6 -0.000000461 -0.000001240 -0.000000778 24 6 -0.000000475 -0.000001141 -0.000000820 25 6 -0.000000335 -0.000000797 -0.000000515 26 6 0.000000039 0.000000593 0.000000228 27 6 -0.000000178 0.000000465 0.000000047 28 6 -0.000000107 0.000000563 0.000000222 29 6 -0.000000056 0.000001013 0.000000328 30 6 0.000000131 0.000001146 0.000000465 31 6 0.000000262 0.000000860 0.000000542 32 1 0.000000862 -0.000001029 0.000000258 33 1 0.000000866 0.000000157 0.000000796 34 1 -0.000000189 -0.000000063 -0.000000160 35 1 -0.000000017 0.000000851 0.000000338 36 1 0.000000017 0.000000111 0.000000077 37 1 0.000000049 -0.000000524 -0.000000189 38 1 -0.000000035 -0.000001240 -0.000000535 39 1 -0.000000593 -0.000001325 -0.000000904 40 1 -0.000000507 -0.000000620 -0.000000600 41 1 -0.000000251 0.000000170 -0.000000154 42 1 -0.000000041 0.000001140 0.000000400 43 1 0.000000232 0.000001404 0.000000724 44 1 0.000000593 0.000000437 0.000000524 45 1 0.000000451 0.000000037 0.000000425 46 1 -0.000000714 0.000000540 -0.000000307 47 1 -0.000000686 0.000000978 -0.000000115 48 1 -0.000000568 0.000000977 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 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 0.000000379 RMS 0.000000076 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.41D-11 DEPred=-3.68D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.14916858D-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= 1.84045104D-03 Quartic linear search produced a step of -0.36370. Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 -0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49727 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R13 2.46492 -0.00000 -0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 -0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 -0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 -0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 -0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -0.00000 0.00000 -0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 -0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 -0.00000 0.00000 2.11184 A5 2.25685 -0.00000 -0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 -0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 -0.00000 0.00000 0.00000 1.95976 A9 2.01001 0.00000 0.00000 -0.00000 0.00000 2.01001 A10 2.12160 -0.00000 -0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 -0.00000 -0.00000 -0.00000 2.15156 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 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 -0.00000 0.00000 1.85926 A18 1.92934 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 -0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A22 1.92663 0.00000 -0.00000 0.00000 -0.00000 1.92663 A23 1.87226 -0.00000 0.00000 0.00000 0.00000 1.87226 A24 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 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 1.94610 0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 -0.00000 -0.00000 -0.00000 -0.00000 1.92706 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 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 A34 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A35 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 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0.00000 -0.00000 0.00000 -0.00000 0.00485 D101 -3.12675 0.00000 -0.00000 0.00000 0.00000 -3.12675 D102 0.01500 0.00000 -0.00000 0.00000 0.00000 0.01500 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00081 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 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.441983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964490 7.976604 6.695388 2 9 0 -1.994764 10.815135 2.800209 3 9 0 2.386988 9.360143 -0.036062 4 8 0 1.081035 8.426396 4.479608 5 7 0 1.111827 11.204073 5.090520 6 7 0 2.122451 10.931591 5.940790 7 7 0 2.691271 12.623056 4.552817 8 7 0 -0.489715 7.380875 6.490456 9 7 0 3.765527 4.212403 11.970407 10 6 0 3.042681 11.807288 5.578979 11 6 0 1.467976 12.209504 4.271974 12 6 0 -0.110352 10.433931 5.116186 13 6 0 -0.055258 9.193684 4.184243 14 6 0 -1.352899 8.342844 4.379037 15 6 0 -1.366134 7.118939 3.456152 16 6 0 -1.476023 7.894197 5.808476 17 6 0 -2.183965 7.277350 8.050514 18 6 0 -0.864690 7.031798 7.769187 19 6 0 2.980429 4.692469 11.260118 20 6 0 0.122880 6.437200 8.679385 21 6 0 -0.115399 6.360274 10.059252 22 6 0 0.815451 5.786636 10.908691 23 6 0 2.015182 5.282164 10.387291 24 6 0 2.268717 5.360230 9.011606 25 6 0 1.328083 5.933230 8.170888 26 6 0 0.068975 9.646647 2.734862 27 6 0 1.185372 9.289433 1.978295 28 6 0 1.299914 9.719916 0.665790 29 6 0 0.336109 10.505728 0.054412 30 6 0 -0.782378 10.869072 0.796877 31 6 0 -0.895021 10.438604 2.108455 32 1 0 4.000061 11.862238 6.079891 33 1 0 0.813351 12.605996 3.508317 34 1 0 0.898008 7.979859 5.329452 35 1 0 -2.211515 8.977304 4.142471 36 1 0 -2.733961 7.069994 8.957306 37 1 0 -1.029304 6.766920 10.479603 38 1 0 0.623717 5.734093 11.974933 39 1 0 3.197121 4.969631 8.608871 40 1 0 1.518954 5.987370 7.104962 41 1 0 1.958298 8.675422 2.423410 42 1 0 0.459676 10.823441 -0.974744 43 1 0 -1.569168 11.481954 0.371105 44 1 0 -0.941526 11.084428 4.839187 45 1 0 -0.251354 10.109632 6.148700 46 1 0 -0.485237 6.498887 3.638138 47 1 0 -2.260588 6.517144 3.635748 48 1 0 -1.365669 7.427282 2.407812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916304 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441371 3.879138 5.595351 2.844232 0.000000 6 N 5.931133 5.179602 6.185643 3.081495 1.348542 7 N 7.626780 5.319694 5.638883 4.495574 2.190270 8 N 2.553703 5.260916 7.401915 2.757513 4.375112 9 N 9.342813 12.683436 13.136015 9.004238 10.161615 10 C 7.211561 5.837961 6.160125 4.060432 2.081023 11 C 6.590685 4.012596 5.246200 3.808509 1.344526 12 C 4.083924 3.009996 5.825409 2.419676 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845494 3.002817 5.874925 2.437443 3.842878 15 C 3.712544 3.806219 5.595040 2.957285 5.049730 16 C 1.734629 4.225002 7.157546 2.930472 4.262359 17 C 1.713050 6.333831 9.519681 4.973117 5.919709 18 C 2.540641 6.346766 8.770205 4.068425 5.337579 19 C 8.183175 11.567612 12.236954 7.970272 9.162784 20 C 3.979681 7.629904 9.467248 4.744796 6.048227 21 C 4.695255 8.721898 10.824810 6.068999 7.046756 22 C 6.069253 9.946385 11.620124 6.954996 7.955348 23 C 6.759237 10.210644 11.198858 6.757184 7.996301 24 C 6.292594 9.301329 9.893108 5.599194 7.131887 25 C 4.977816 7.982387 8.956508 4.461217 6.108782 26 C 5.260867 2.372478 3.623988 2.357418 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588170 4.075556 1.343042 4.033151 4.670796 29 C 7.835367 3.614983 2.350884 4.945795 5.143132 30 C 6.922458 2.342249 3.607704 4.795986 4.704850 31 C 5.602152 1.352677 4.066154 3.684582 3.675064 32 H 7.998872 6.913079 6.802011 4.783997 3.123128 33 H 6.772058 3.405012 5.057125 4.299316 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240118 35 H 2.843547 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244469 10.599507 6.036870 6.843444 37 H 4.419113 8.734600 11.356718 6.573228 7.301710 38 H 6.765920 10.809671 12.669702 7.977314 8.806479 39 H 7.118198 9.739925 9.729736 5.786005 7.456239 40 H 4.921998 7.361007 7.945017 3.610139 5.606935 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112088 43 H 7.364167 2.554668 4.507664 5.765397 5.434872 44 H 4.146859 2.310684 6.149814 3.359343 2.072135 45 H 3.494250 3.840521 6.765638 2.719267 2.043479 46 H 4.204417 4.648741 5.471399 2.622321 5.176756 47 H 3.462210 4.386515 6.569991 3.940023 5.954565 48 H 4.608828 3.468037 4.877591 3.358113 5.253481 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430676 0.000000 9 N 9.176245 11.265601 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952644 0.000000 11 C 2.201441 1.321495 5.663027 11.335706 2.085602 12 C 2.431676 3.599826 3.369523 10.035447 3.470145 13 C 3.293660 4.409066 2.965409 10.001796 4.286425 14 C 4.606381 5.891157 2.475593 10.044288 5.723928 15 C 5.734106 6.925353 3.169182 10.357337 6.776773 16 C 4.710869 6.426907 1.304377 8.888130 5.981942 17 C 6.029066 8.036068 2.305424 7.756025 7.344838 18 C 5.241606 7.365600 1.377539 6.858437 6.547508 19 C 8.243666 10.390656 6.482215 1.162477 9.104937 20 C 5.630075 7.867021 2.461140 5.389752 6.853875 21 C 6.547263 8.798902 3.730690 4.829850 7.727631 22 C 7.270409 9.521160 4.875024 3.508333 8.343538 23 C 7.190195 9.401430 5.085708 2.591207 8.170242 24 C 6.363284 8.532761 4.248312 3.508910 7.344828 25 C 5.530640 7.726739 2.867738 4.831017 6.645479 26 C 4.018186 4.363532 4.421577 11.335378 4.647612 27 C 4.390464 4.473135 5.177655 11.501119 4.770128 28 C 5.474518 5.047086 6.526914 12.814301 5.615495 29 C 6.166184 5.501410 7.202038 13.905315 6.288118 30 C 5.907773 5.408307 6.683563 13.778333 6.195146 31 C 4.902547 4.858830 5.358723 12.559633 5.424328 32 H 2.100207 2.150286 6.356828 9.657803 1.081900 33 H 3.230217 2.148920 6.155731 12.279036 3.145710 34 H 3.253571 5.037682 1.905908 8.155898 4.394440 35 H 5.082957 6.123496 3.320574 10.941019 6.138317 36 H 6.898989 8.925759 3.349423 7.712843 8.199063 37 H 6.919456 9.124900 4.072025 5.633690 8.124191 38 H 8.103770 10.335396 5.833620 3.490922 9.145672 39 H 6.619557 8.676542 4.888204 3.492335 7.480484 40 H 5.115157 7.205561 2.520759 5.645366 6.206594 41 H 4.182010 4.544825 4.920313 10.692510 4.576252 42 H 7.113447 6.226762 8.275374 14.906757 7.112746 43 H 6.704651 6.077843 7.445168 14.691806 6.963975 44 H 3.259577 3.955578 4.080089 10.965189 4.116275 45 H 2.520674 4.186071 2.760386 9.208959 3.749304 46 H 5.634813 6.959332 2.985571 9.629315 6.662747 47 H 6.634124 7.914802 3.468627 10.540040 7.738632 48 H 6.076932 6.932235 4.175815 11.318474 6.976697 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787468 2.541644 1.563888 0.000000 15 C 5.883162 3.914317 2.559898 1.532918 0.000000 16 C 5.445167 2.965564 2.519002 1.503242 2.479219 17 C 7.206953 4.782693 4.811629 3.912248 4.669272 18 C 6.669367 4.379720 4.263890 3.667466 4.342961 19 C 10.374367 8.959086 8.918764 8.913599 9.256471 20 C 7.386071 5.359537 5.276006 4.929746 5.473947 21 C 8.379329 6.405358 6.522849 6.142217 6.763197 22 C 9.258781 7.483820 7.588433 7.339776 7.878748 23 C 9.256596 7.670928 7.620008 7.537297 7.927655 24 C 8.367667 6.824713 6.587843 6.593390 6.867916 25 C 7.390041 5.626421 5.332686 5.231829 5.558187 26 C 3.299720 2.514494 1.523586 2.534746 2.994846 27 C 3.723928 3.582617 2.532694 3.619726 3.661323 28 C 4.385300 4.722784 3.806957 4.766754 4.653924 29 C 4.687409 5.081933 4.350877 5.121835 5.093113 30 C 4.351684 4.392881 3.848360 4.420316 4.634222 31 C 3.660691 3.108404 2.562016 3.123685 3.613643 32 H 3.130593 4.456936 5.211552 6.628213 7.627511 33 H 1.081162 2.855930 3.585419 4.860581 5.904292 34 H 4.396933 2.661718 1.921872 2.470147 3.062152 35 H 4.899239 2.735831 2.167489 1.093492 2.153886 36 H 8.125464 5.740523 5.870915 4.948538 5.668866 37 H 8.625124 6.561835 6.816854 6.309132 7.040329 38 H 10.098480 8.346840 8.551294 8.271048 8.857027 39 H 8.614776 7.279890 6.928054 7.069140 7.210640 40 H 6.836912 5.136319 4.614022 4.607219 4.787274 41 H 4.018375 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997034 5.073686 4.697672 5.095518 5.347396 44 H 2.719048 1.091203 2.188455 2.810204 4.221159 45 H 3.299645 1.091392 2.176351 2.732517 4.175739 46 H 6.068602 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511153 2.170152 1.092914 48 H 5.862959 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975354 4.403169 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158052 3.762397 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749226 10.281072 6.755799 27 C 4.868264 7.229990 6.544777 10.512210 7.359941 28 C 6.122605 8.522774 7.897451 11.846482 8.739527 29 C 6.573672 8.983921 8.545634 12.897839 9.538792 30 C 5.869169 8.214631 7.958929 12.719614 9.088175 31 C 4.527883 6.852953 6.606901 11.479988 7.760444 32 H 6.768050 7.946491 7.060642 8.903931 7.156880 33 H 5.721277 7.616424 7.214050 11.287629 8.079031 34 H 2.423391 4.170881 3.155666 7.093392 3.768643 35 H 2.118877 4.261854 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939253 37 H 4.825944 2.737564 2.728298 4.581540 2.162643 38 H 6.862955 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779782 4.033575 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746593 6.893158 42 H 7.638028 10.050815 9.622206 13.915275 10.609183 43 H 6.515035 8.776673 8.662089 13.614939 9.866108 44 H 3.376801 5.133237 5.001461 9.872550 6.121831 45 H 2.554157 3.920931 3.532028 8.118909 4.475620 46 H 2.763858 4.791736 4.182529 8.565546 5.078167 47 H 2.689342 4.480395 4.393031 9.430203 5.579031 48 H 3.434342 5.703698 5.399235 10.233822 6.521402 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070192 9.021979 7.912633 6.702627 27 C 8.693322 9.599917 9.351899 8.128945 7.045047 28 C 10.076082 10.982823 10.710407 9.465627 8.406324 29 C 10.839071 11.845461 11.699286 10.509160 9.368507 30 C 10.323067 11.429479 11.446219 10.350763 9.120999 31 C 8.969714 10.100034 10.178275 9.135241 7.873607 32 H 7.940021 8.388801 8.111153 7.339524 6.831169 33 H 9.098702 10.063260 10.119446 9.214413 8.156612 34 H 5.101084 5.995410 5.840151 4.722241 3.528089 35 H 6.800798 8.069983 8.397429 7.540835 6.166303 36 H 2.928286 4.248910 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244162 9.036104 8.656837 7.381815 6.399242 42 H 11.916361 12.911701 12.736608 11.525906 10.407252 43 H 11.054648 12.213262 12.312958 11.263354 10.000951 44 H 7.088667 8.245753 8.555107 7.776965 6.541116 45 H 5.419279 6.517966 6.812289 6.091290 4.901653 46 H 6.433249 7.420244 7.299560 6.144507 4.914664 47 H 6.774057 7.930407 8.086453 7.124108 5.812660 48 H 7.825997 8.928267 8.927697 7.816110 6.534642 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617072 5.600436 6.418163 7.181299 7.195022 33 H 3.148026 3.671369 4.079970 4.070423 3.593767 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039793 4.996890 5.053582 4.100514 36 H 7.294820 8.306243 9.593929 10.024526 9.210552 37 H 8.335469 9.140027 10.509822 11.159195 10.518736 38 H 10.049614 10.624909 12.010027 12.843288 12.381198 39 H 8.134111 8.165314 9.447599 10.583596 10.567264 40 H 5.881371 6.107177 7.445993 8.457241 8.301752 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929826 4.986112 4.051170 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321363 3.651461 4.732510 5.438058 5.221070 47 H 4.004029 4.723069 5.635208 5.956307 5.402182 48 H 2.662845 3.187460 3.923792 4.232182 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462264 0.000000 33 H 3.094468 4.161885 0.000000 34 H 4.431163 5.025809 4.972408 0.000000 35 H 2.829448 7.117592 4.766484 3.474616 0.000000 36 H 7.850860 8.751695 8.539451 5.213480 5.205134 37 H 9.141959 8.403227 9.278416 5.631145 6.814885 38 H 11.035687 9.149064 10.906081 7.020051 8.938928 39 H 9.429247 7.385694 9.487469 5.010187 8.078584 40 H 7.113779 6.459159 7.565708 2.740077 5.624274 41 H 3.368893 5.262550 4.235249 3.170663 4.520359 42 H 3.389605 7.961237 4.837398 6.929718 6.060477 43 H 2.135752 7.984433 4.096580 6.552621 4.572645 44 H 2.806448 5.153990 2.676934 3.641785 2.557002 45 H 4.104402 4.599009 3.786430 2.555021 3.024790 46 H 4.246084 7.405781 6.244995 2.639543 3.062179 47 H 4.424392 8.587175 6.821983 3.871033 2.512282 48 H 3.062545 7.870454 5.725235 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763459 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801726 10.082863 7.316248 5.416233 42 H 11.087530 12.242324 13.914831 11.558822 9.475828 43 H 9.723424 11.167127 13.133754 11.532070 9.223436 44 H 6.023903 7.103722 9.055106 8.290335 6.096532 45 H 4.826076 5.525907 7.338671 6.660633 4.587098 46 H 5.803143 6.868296 8.444930 6.372328 4.036991 47 H 5.371099 6.958218 8.858578 7.544093 5.157620 48 H 6.700429 8.105741 9.917377 8.081599 5.697159 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986090 4.529428 0.000000 45 H 4.562599 7.194341 6.082804 1.772396 0.000000 46 H 3.490521 6.393224 6.056350 4.762133 4.403987 47 H 4.891516 6.870274 5.982081 4.903904 4.822646 48 H 3.550614 5.129081 4.542020 4.412052 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601902954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2598 2524. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 2234. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000017 0.000000611 0.000000258 2 9 0.000000311 0.000001070 0.000000645 3 9 -0.000000320 0.000000486 -0.000000043 4 8 -0.000000121 -0.000000007 -0.000000098 5 7 0.000000569 -0.000000309 0.000000478 6 7 0.000000609 -0.000000506 0.000000176 7 7 0.000001083 -0.000000451 0.000000625 8 7 -0.000000163 0.000000044 -0.000000183 9 7 -0.000000442 -0.000002037 -0.000001112 10 6 0.000000836 -0.000000598 0.000000242 11 6 0.000000796 -0.000000041 0.000000625 12 6 0.000000469 0.000000238 0.000000414 13 6 0.000000040 0.000000314 0.000000183 14 6 -0.000000176 0.000000617 0.000000123 15 6 -0.000000529 0.000000813 -0.000000079 16 6 -0.000000076 0.000000376 0.000000097 17 6 -0.000000142 0.000000125 -0.000000012 18 6 -0.000000177 -0.000000073 -0.000000179 19 6 -0.000000481 -0.000001667 -0.000001030 20 6 -0.000000195 -0.000000557 -0.000000345 21 6 -0.000000095 -0.000000682 -0.000000300 22 6 -0.000000087 -0.000001163 -0.000000557 23 6 -0.000000304 -0.000001332 -0.000000716 24 6 -0.000000434 -0.000001131 -0.000000684 25 6 -0.000000369 -0.000000800 -0.000000602 26 6 0.000000001 0.000000572 0.000000245 27 6 -0.000000121 0.000000420 0.000000045 28 6 -0.000000171 0.000000647 0.000000108 29 6 -0.000000031 0.000000983 0.000000373 30 6 0.000000148 0.000001124 0.000000532 31 6 0.000000147 0.000000919 0.000000440 32 1 0.000000866 -0.000001033 0.000000244 33 1 0.000000787 0.000000251 0.000000647 34 1 -0.000000146 -0.000000143 -0.000000138 35 1 -0.000000025 0.000000853 0.000000311 36 1 -0.000000016 0.000000115 0.000000017 37 1 0.000000047 -0.000000568 -0.000000194 38 1 -0.000000073 -0.000001254 -0.000000547 39 1 -0.000000593 -0.000001277 -0.000000922 40 1 -0.000000478 -0.000000579 -0.000000580 41 1 -0.000000248 0.000000140 -0.000000124 42 1 -0.000000046 0.000001137 0.000000411 43 1 0.000000250 0.000001397 0.000000726 44 1 0.000000557 0.000000412 0.000000574 45 1 0.000000467 0.000000056 0.000000343 46 1 -0.000000670 0.000000527 -0.000000282 47 1 -0.000000674 0.000000981 -0.000000120 48 1 -0.000000561 0.000000982 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 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 0.000000133 RMS 0.000000023 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.59D-11 DEPred=-2.44D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.28515490D-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= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 0.00000 0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 0.00000 0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 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 2.64756 -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 2.04890 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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A11 2.15156 -0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 -0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A22 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 -0.00000 -0.00000 1.94610 A28 1.92706 0.00000 0.00000 -0.00000 -0.00000 1.92706 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A36 1.89654 -0.00000 0.00000 0.00000 0.00000 1.89654 A37 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A38 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 0.00000 0.00000 2.14397 A41 2.15638 -0.00000 0.00000 -0.00000 -0.00000 2.15638 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A44 2.24917 -0.00000 0.00000 -0.00000 -0.00000 2.24917 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 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A49 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 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 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A53 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A54 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 -0.00000 0.00000 -0.00000 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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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.668722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976599 6.695386 2 9 0 -1.994763 10.815136 2.800211 3 9 0 2.386990 9.360144 -0.036060 4 8 0 1.081035 8.426394 4.479609 5 7 0 1.111826 11.204074 5.090520 6 7 0 2.122456 10.931589 5.940782 7 7 0 2.691265 12.623064 4.552816 8 7 0 -0.489716 7.380874 6.490455 9 7 0 3.765527 4.212404 11.970408 10 6 0 3.042682 11.807290 5.578971 11 6 0 1.467968 12.209510 4.271978 12 6 0 -0.110352 10.433930 5.116188 13 6 0 -0.055258 9.193684 4.184244 14 6 0 -1.352898 8.342843 4.379037 15 6 0 -1.366131 7.118938 3.456152 16 6 0 -1.476023 7.894195 5.808475 17 6 0 -2.183967 7.277345 8.050511 18 6 0 -0.864691 7.031796 7.769186 19 6 0 2.980428 4.692469 11.260119 20 6 0 0.122879 6.437199 8.679385 21 6 0 -0.115395 6.360284 10.059253 22 6 0 0.815455 5.786647 10.908692 23 6 0 2.015181 5.282164 10.387291 24 6 0 2.268712 5.360219 9.011605 25 6 0 1.328077 5.933218 8.170887 26 6 0 0.068976 9.646648 2.734863 27 6 0 1.185373 9.289434 1.978296 28 6 0 1.299916 9.719918 0.665792 29 6 0 0.336111 10.505730 0.054414 30 6 0 -0.782376 10.869073 0.796879 31 6 0 -0.895019 10.438605 2.108456 32 1 0 4.000064 11.862239 6.079878 33 1 0 0.813338 12.606005 3.508326 34 1 0 0.898008 7.979857 5.329453 35 1 0 -2.211515 8.977303 4.142470 36 1 0 -2.733964 7.069985 8.957303 37 1 0 -1.029296 6.766940 10.479604 38 1 0 0.623725 5.734112 11.974936 39 1 0 3.197112 4.969612 8.608869 40 1 0 1.518944 5.987350 7.104959 41 1 0 1.958299 8.675423 2.423412 42 1 0 0.459679 10.823444 -0.974742 43 1 0 -1.569166 11.481956 0.371107 44 1 0 -0.941527 11.084426 4.839190 45 1 0 -0.251351 10.109630 6.148702 46 1 0 -0.485235 6.498886 3.638139 47 1 0 -2.260586 6.517144 3.635745 48 1 0 -1.365665 7.427282 2.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441374 3.879135 5.595349 2.844234 0.000000 6 N 5.931140 5.179598 6.185633 3.081491 1.348542 7 N 7.626783 5.319688 5.638883 4.495580 2.190270 8 N 2.553703 5.260915 7.401915 2.757512 4.375113 9 N 9.342813 12.683434 13.136013 9.004237 10.161615 10 C 7.211567 5.837956 6.160116 4.060432 2.081023 11 C 6.590686 4.012591 5.246205 3.808516 1.344526 12 C 4.083926 3.009996 5.825409 2.419677 1.444818 13 C 4.031224 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842879 15 C 3.712543 3.806220 5.595039 2.957284 5.049729 16 C 1.734629 4.225002 7.157546 2.930472 4.262361 17 C 1.713050 6.333832 9.519681 4.973118 5.919713 18 C 2.540641 6.346766 8.770205 4.068424 5.337582 19 C 8.183175 11.567611 12.236953 7.970270 9.162784 20 C 3.979681 7.629904 9.467248 4.744796 6.048228 21 C 4.695256 8.721894 10.824806 6.068994 7.046750 22 C 6.069253 9.946381 11.620121 6.954992 7.955343 23 C 6.759237 10.210642 11.198857 6.757183 7.996302 24 C 6.292593 9.301331 9.893110 5.599197 7.131896 25 C 4.977816 7.982390 8.956511 4.461221 6.108792 26 C 5.260867 2.372478 3.623988 2.357418 3.010354 27 C 6.418399 3.621682 2.346596 2.648072 3.654749 28 C 7.588170 4.075556 1.343042 4.033151 4.670794 29 C 7.835368 3.614983 2.350884 4.945795 5.143129 30 C 6.922458 2.342249 3.607704 4.795986 4.704847 31 C 5.602153 1.352677 4.066154 3.684582 3.675062 32 H 7.998880 6.913074 6.801998 4.783996 3.123128 33 H 6.772057 3.405007 5.057140 4.299325 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240121 35 H 2.843548 2.286104 6.225184 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036870 6.843449 37 H 4.419113 8.734592 11.356712 6.573221 7.301698 38 H 6.765921 10.809665 12.669697 7.977308 8.806469 39 H 7.118198 9.739929 9.729741 5.786010 7.456253 40 H 4.921997 7.361013 7.945023 3.610148 5.606953 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869066 4.502735 2.595553 5.990148 6.112085 43 H 7.364168 2.554668 4.507664 5.765397 5.434869 44 H 4.146859 2.310684 6.149815 3.359343 2.072134 45 H 3.494255 3.840523 6.765637 2.719267 2.043480 46 H 4.204415 4.648743 5.471399 2.622320 5.176756 47 H 3.462209 4.386515 6.569990 3.940022 5.954565 48 H 4.608828 3.468039 4.877590 3.358111 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442202 6.430680 0.000000 9 N 9.176247 11.265607 7.627330 0.000000 10 C 1.320823 1.357194 5.736008 9.952650 0.000000 11 C 2.201441 1.321496 5.663029 11.335709 2.085602 12 C 2.431676 3.599826 3.369522 10.035444 3.470145 13 C 3.293657 4.409068 2.965408 10.001794 4.286424 14 C 4.606380 5.891158 2.475592 10.044287 5.723928 15 C 5.734103 6.925355 3.169182 10.357336 6.776772 16 C 4.710873 6.426910 1.304377 8.888129 5.981946 17 C 6.029075 8.036073 2.305424 7.756024 7.344847 18 C 5.241612 7.365605 1.377539 6.858436 6.547515 19 C 8.243669 10.390662 6.482215 1.162477 9.104943 20 C 5.630080 7.867027 2.461140 5.389752 6.853882 21 C 6.547260 8.798898 3.730689 4.829850 7.727629 22 C 7.270407 9.521157 4.875023 3.508333 8.343537 23 C 7.190199 9.401436 5.085708 2.591207 8.170249 24 C 6.363295 8.532777 4.248313 3.508909 7.344844 25 C 5.530653 7.726756 2.867739 4.831016 6.645496 26 C 4.018180 4.363531 4.421576 11.335377 4.647607 27 C 4.390455 4.473136 5.177654 11.501118 4.770121 28 C 5.474508 5.047085 6.526914 12.814299 5.615486 29 C 6.166175 5.501406 7.202037 13.905313 6.288109 30 C 5.907766 5.408302 6.683562 13.778331 6.195137 31 C 4.902541 4.858826 5.358723 12.559632 5.424321 32 H 2.100207 2.150286 6.356833 9.657811 1.081900 33 H 3.230216 2.148920 6.155732 12.279038 3.145710 34 H 3.253571 5.037689 1.905908 8.155896 4.394443 35 H 5.082958 6.123496 3.320574 10.941019 6.138317 36 H 6.899000 8.925766 3.349423 7.712843 8.199074 37 H 6.919447 9.124888 4.072023 5.633690 8.124182 38 H 8.103763 10.335388 5.833618 3.490922 9.145666 39 H 6.619573 8.676564 4.888206 3.492335 7.480505 40 H 5.115177 7.205586 2.520762 5.645366 6.206619 41 H 4.182001 4.544829 4.920313 10.692508 4.576247 42 H 7.113438 6.226757 8.275374 14.906756 7.112736 43 H 6.704644 6.077836 7.445167 14.691804 6.963967 44 H 3.259578 3.955577 4.080086 10.965185 4.116276 45 H 2.520676 4.186071 2.760385 9.208954 3.749306 46 H 5.634809 6.959335 2.985571 9.629314 6.662746 47 H 6.634123 7.914803 3.468628 10.540041 7.738632 48 H 6.076927 6.932234 4.175814 11.318473 6.976693 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379811 1.552342 0.000000 14 C 4.787470 2.541645 1.563888 0.000000 15 C 5.883164 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965564 2.519002 1.503242 2.479219 17 C 7.206955 4.782694 4.811630 3.912248 4.669271 18 C 6.669370 4.379719 4.263889 3.667466 4.342960 19 C 10.374370 8.959083 8.918762 8.913598 9.256470 20 C 7.386074 5.359536 5.276006 4.929746 5.473946 21 C 8.379323 6.405350 6.522845 6.142216 6.763198 22 C 9.258776 7.483813 7.588428 7.339775 7.878749 23 C 9.256599 7.670926 7.620006 7.537296 7.927655 24 C 8.367679 6.824717 6.587845 6.593390 6.867914 25 C 7.390054 5.626426 5.332689 5.231830 5.558185 26 C 3.299722 2.514494 1.523586 2.534746 2.994846 27 C 3.723934 3.582616 2.532694 3.619726 3.661323 28 C 4.385304 4.722784 3.806957 4.766754 4.653924 29 C 4.687410 5.081933 4.350877 5.121835 5.093113 30 C 4.351682 4.392881 3.848360 4.420316 4.634222 31 C 3.660689 3.108404 2.562016 3.123685 3.613643 32 H 3.130592 4.456936 5.211549 6.628213 7.627509 33 H 1.081163 2.855930 3.585424 4.860583 5.904296 34 H 4.396939 2.661718 1.921872 2.470148 3.062150 35 H 4.899238 2.735832 2.167489 1.093492 2.153886 36 H 8.125468 5.740525 5.870916 4.948538 5.668864 37 H 8.625110 6.561822 6.816846 6.309129 7.040330 38 H 10.098470 8.346830 8.551288 8.271046 8.857029 39 H 8.614795 7.279897 6.928058 7.069142 7.210637 40 H 6.836934 5.136330 4.614029 4.607221 4.787270 41 H 4.018382 3.823965 2.724617 3.859937 3.813271 42 H 5.519592 6.129934 5.434742 6.172663 6.057208 43 H 4.997031 5.073686 4.697672 5.095518 5.347396 44 H 2.719046 1.091203 2.188454 2.810203 4.221158 45 H 3.299644 1.091392 2.176352 2.732518 4.175740 46 H 6.068607 4.220158 2.782992 2.168397 1.092503 47 H 6.834468 4.707062 3.511152 2.170152 1.092914 48 H 5.862960 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719461 3.025729 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541130 4.942208 3.762444 2.451172 2.423810 25 C 4.158052 3.762395 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749225 10.281071 6.755798 27 C 4.868264 7.229990 6.544777 10.512209 7.359941 28 C 6.122605 8.522774 7.897451 11.846481 8.739527 29 C 6.573672 8.983921 8.545633 12.897838 9.538791 30 C 5.869169 8.214631 7.958929 12.719612 9.088174 31 C 4.527883 6.852954 6.606900 11.479987 7.760443 32 H 6.768054 7.946502 7.060650 8.903940 7.156889 33 H 5.721277 7.616424 7.214050 11.287631 8.079032 34 H 2.423391 4.170881 3.155666 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603773 2.939252 37 H 4.825942 2.737566 2.728298 4.581540 2.162643 38 H 6.862954 5.066143 4.646256 2.673954 3.406734 39 H 6.183331 5.881615 4.632053 2.674488 3.407300 40 H 3.779783 4.033572 2.685849 4.591079 2.151785 41 H 4.885033 7.125815 6.264830 9.746592 6.893157 42 H 7.638028 10.050815 9.622205 13.915274 10.609182 43 H 6.515034 8.776673 8.662089 13.614937 9.866107 44 H 3.376799 5.133236 5.001459 9.872546 6.121828 45 H 2.554159 3.920934 3.532028 8.118905 4.475618 46 H 2.763857 4.791734 4.182527 8.565544 5.078166 47 H 2.689343 4.480394 4.393031 9.430204 5.579032 48 H 3.434341 5.703698 5.399234 10.233820 6.521401 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029998 9.070188 9.021978 7.912635 6.702630 27 C 8.693318 9.599913 9.351898 8.128948 7.045050 28 C 10.076078 10.982820 10.710406 9.465629 8.406327 29 C 10.839067 11.845458 11.699285 10.509163 9.368510 30 C 10.323063 11.429475 11.446218 10.350766 9.121002 31 C 8.969710 10.100030 10.178274 9.135243 7.873610 32 H 7.940021 8.388802 8.111162 7.339542 6.831187 33 H 9.098694 10.063254 10.119449 9.214424 8.156624 34 H 5.101080 5.995407 5.840150 4.722243 3.528093 35 H 6.800796 8.069981 8.397428 7.540836 6.166304 36 H 2.928288 4.248912 5.272148 5.287060 4.290788 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244159 9.036100 8.656836 7.381817 6.399245 42 H 11.916357 12.911697 12.736608 11.525908 10.407255 43 H 11.054644 12.213258 12.312957 11.263356 10.000954 44 H 7.088658 8.245744 8.555103 7.776967 6.541119 45 H 5.419271 6.517958 6.812286 6.091292 4.901657 46 H 6.433250 7.420245 7.299558 6.144504 4.914660 47 H 6.774061 7.930411 8.086454 7.124106 5.812657 48 H 7.825997 8.928267 8.927696 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617065 5.600427 6.418151 7.181287 7.195012 33 H 3.148034 3.671382 4.079983 4.070431 3.593770 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996890 5.053581 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210553 37 H 8.335462 9.140020 10.509815 11.159188 10.518728 38 H 10.049608 10.624903 12.010021 12.843282 12.381192 39 H 8.134116 8.165320 9.447604 10.583601 10.567268 40 H 5.881378 6.107184 7.445999 8.457247 8.301758 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741626 3.991292 4.929827 4.986114 4.051172 45 H 3.459950 4.486556 5.711445 6.135336 5.431460 46 H 3.321364 3.651461 4.732510 5.438059 5.221072 47 H 4.004028 4.723068 5.635207 5.956307 5.402181 48 H 2.662845 3.187458 3.923790 4.232181 3.844640 31 32 33 34 35 31 C 0.000000 32 H 6.462257 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025811 4.972416 0.000000 35 H 2.829448 7.117592 4.766482 3.474616 0.000000 36 H 7.850861 8.751708 8.539451 5.213480 5.205135 37 H 9.141951 8.403221 9.278400 5.631139 6.814882 38 H 11.035681 9.149060 10.906069 7.020046 8.938926 39 H 9.429252 7.385718 9.487487 5.010192 8.078586 40 H 7.113785 6.459184 7.565728 2.740086 5.624277 41 H 3.368893 5.262542 4.235263 3.170663 4.520359 42 H 3.389605 7.961224 4.837406 6.929718 6.060476 43 H 2.135752 7.984423 4.096579 6.552621 4.572644 44 H 2.806449 5.153990 2.676930 3.641784 2.557001 45 H 4.104403 4.599011 3.786428 2.555021 3.024793 46 H 4.246085 7.405778 6.245002 2.639541 3.062179 47 H 4.424392 8.587175 6.821985 3.871032 2.512282 48 H 3.062546 7.870449 5.725239 3.737050 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305457 0.000000 38 H 4.707944 2.456670 0.000000 39 H 6.301637 4.959088 4.305484 0.000000 40 H 4.763455 4.299944 4.958046 2.472606 0.000000 41 H 8.202835 8.801720 10.082857 7.316254 5.416240 42 H 11.087530 12.242317 13.914826 11.558827 9.475834 43 H 9.723425 11.167119 13.133748 11.532075 9.223442 44 H 6.023904 7.103707 9.055094 8.290341 6.096541 45 H 4.826080 5.525893 7.338659 6.660639 4.587109 46 H 5.803140 6.868297 8.444931 6.372324 4.036985 47 H 5.371098 6.958224 8.858583 7.544089 5.157614 48 H 6.700428 8.105741 9.917377 8.081596 5.697155 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477530 5.986092 4.529429 0.000000 45 H 4.562598 7.194342 6.082805 1.772396 0.000000 46 H 3.490521 6.393226 6.056351 4.762132 4.403987 47 H 4.891515 6.870274 5.982080 4.903903 4.822648 48 H 3.550611 5.129080 4.542021 4.412052 4.736133 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601383024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000009 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2811 2689. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000061 0.000000606 0.000000259 2 9 0.000000303 0.000001060 0.000000655 3 9 -0.000000337 0.000000495 -0.000000025 4 8 -0.000000087 -0.000000011 -0.000000097 5 7 0.000000709 -0.000000175 0.000000467 6 7 0.000000576 -0.000000489 0.000000224 7 7 0.000001003 -0.000000444 0.000000567 8 7 -0.000000198 0.000000010 -0.000000075 9 7 -0.000000504 -0.000002008 -0.000001165 10 6 0.000000809 -0.000000693 0.000000332 11 6 0.000000723 -0.000000079 0.000000533 12 6 0.000000524 0.000000216 0.000000407 13 6 0.000000001 0.000000308 0.000000198 14 6 -0.000000125 0.000000645 0.000000082 15 6 -0.000000540 0.000000773 -0.000000087 16 6 -0.000000048 0.000000311 0.000000104 17 6 -0.000000033 0.000000151 0.000000019 18 6 -0.000000182 -0.000000091 -0.000000251 19 6 -0.000000207 -0.000001826 -0.000000778 20 6 -0.000000211 -0.000000530 -0.000000363 21 6 -0.000000109 -0.000000722 -0.000000352 22 6 -0.000000237 -0.000001073 -0.000000526 23 6 -0.000000388 -0.000001282 -0.000000818 24 6 -0.000000448 -0.000001117 -0.000000844 25 6 -0.000000392 -0.000000727 -0.000000581 26 6 -0.000000021 0.000000571 0.000000273 27 6 -0.000000073 0.000000397 0.000000017 28 6 -0.000000175 0.000000657 0.000000072 29 6 -0.000000042 0.000000979 0.000000397 30 6 0.000000179 0.000001106 0.000000512 31 6 0.000000119 0.000000963 0.000000409 32 1 0.000000894 -0.000001021 0.000000267 33 1 0.000000811 0.000000253 0.000000661 34 1 -0.000000168 -0.000000115 -0.000000145 35 1 -0.000000031 0.000000888 0.000000324 36 1 -0.000000017 0.000000140 0.000000020 37 1 0.000000043 -0.000000580 -0.000000187 38 1 -0.000000069 -0.000001270 -0.000000516 39 1 -0.000000562 -0.000001290 -0.000000922 40 1 -0.000000470 -0.000000592 -0.000000563 41 1 -0.000000247 0.000000143 -0.000000115 42 1 -0.000000048 0.000001135 0.000000422 43 1 0.000000252 0.000001391 0.000000730 44 1 0.000000566 0.000000437 0.000000565 45 1 0.000000445 -0.000000003 0.000000343 46 1 -0.000000681 0.000000537 -0.000000287 47 1 -0.000000680 0.000000980 -0.000000112 48 1 -0.000000565 0.000000985 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 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 0.000000198 RMS 0.000000024 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= 4.41D-11 DEPred=-1.67D-12 R=-2.64D+01 Trust test=-2.64D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.42333026D-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= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 -0.00000 0.00000 0.00000 0.00000 1.85601 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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=-1.623161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976607 6.695391 2 9 0 -1.994765 10.815133 2.800206 3 9 0 2.386990 9.360140 -0.036059 4 8 0 1.081034 8.426398 4.479610 5 7 0 1.111826 11.204076 5.090520 6 7 0 2.122448 10.931595 5.940791 7 7 0 2.691270 12.623059 4.552817 8 7 0 -0.489715 7.380876 6.490457 9 7 0 3.765527 4.212395 11.970403 10 6 0 3.042679 11.807292 5.578981 11 6 0 1.467975 12.209506 4.271973 12 6 0 -0.110354 10.433935 5.116185 13 6 0 -0.055259 9.193686 4.184244 14 6 0 -1.352899 8.342846 4.379039 15 6 0 -1.366133 7.118939 3.456155 16 6 0 -1.476023 7.894199 5.808477 17 6 0 -2.183964 7.277352 8.050515 18 6 0 -0.864690 7.031800 7.769188 19 6 0 2.980429 4.692463 11.260115 20 6 0 0.122880 6.437200 8.679386 21 6 0 -0.115397 6.360274 10.059253 22 6 0 0.815452 5.786634 10.908690 23 6 0 2.015182 5.282160 10.387289 24 6 0 2.268716 5.360226 9.011604 25 6 0 1.328082 5.933228 8.170887 26 6 0 0.068975 9.646647 2.734862 27 6 0 1.185373 9.289433 1.978296 28 6 0 1.299916 9.719914 0.665791 29 6 0 0.336110 10.505723 0.054411 30 6 0 -0.782378 10.869068 0.796874 31 6 0 -0.895021 10.438602 2.108453 32 1 0 4.000057 11.862242 6.079894 33 1 0 0.813351 12.605998 3.508314 34 1 0 0.898007 7.979861 5.329455 35 1 0 -2.211516 8.977305 4.142471 36 1 0 -2.733960 7.069996 8.957308 37 1 0 -1.029301 6.766922 10.479604 38 1 0 0.623719 5.734090 11.974933 39 1 0 3.197119 4.969627 8.608867 40 1 0 1.518952 5.987368 7.104961 41 1 0 1.958300 8.675424 2.423413 42 1 0 0.459678 10.823435 -0.974746 43 1 0 -1.569168 11.481948 0.371101 44 1 0 -0.941527 11.084432 4.839183 45 1 0 -0.251358 10.109638 6.148699 46 1 0 -0.485236 6.498888 3.638142 47 1 0 -2.260587 6.517145 3.635750 48 1 0 -1.365667 7.427282 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916305 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441370 3.879139 5.595351 2.844231 0.000000 6 N 5.931131 5.179603 6.185644 3.081494 1.348542 7 N 7.626779 5.319697 5.638884 4.495574 2.190270 8 N 2.553703 5.260917 7.401914 2.757512 4.375113 9 N 9.342813 12.683439 13.136010 9.004237 10.161620 10 C 7.211559 5.837963 6.160126 4.060431 2.081023 11 C 6.590685 4.012599 5.246200 3.808509 1.344526 12 C 4.083924 3.009996 5.825408 2.419677 1.444818 13 C 4.031223 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842878 15 C 3.712545 3.806218 5.595040 2.957285 5.049729 16 C 1.734629 4.225002 7.157546 2.930472 4.262359 17 C 1.713050 6.333833 9.519681 4.973116 5.919710 18 C 2.540641 6.346768 8.770204 4.068423 5.337581 19 C 8.183176 11.567615 12.236950 7.970271 9.162789 20 C 3.979681 7.629906 9.467246 4.744795 6.048229 21 C 4.695256 8.721901 10.824808 6.068997 7.046758 22 C 6.069253 9.946388 11.620121 6.954995 7.955352 23 C 6.759237 10.210646 11.198855 6.757184 7.996306 24 C 6.292593 9.301330 9.893104 5.599193 7.131892 25 C 4.977816 7.982388 8.956505 4.461217 6.108786 26 C 5.260867 2.372478 3.623988 2.357418 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614983 2.350884 4.945795 5.143133 30 C 6.922459 2.342249 3.607704 4.795986 4.704852 31 C 5.602153 1.352677 4.066154 3.684582 3.675066 32 H 7.998869 6.913081 6.802013 4.783997 3.123128 33 H 6.772059 3.405016 5.057125 4.299316 2.134911 34 H 4.096909 4.775353 5.736809 0.977307 3.240118 35 H 2.843547 2.286104 6.225186 3.355301 4.111192 36 H 2.447725 7.244471 10.599507 6.036869 6.843445 37 H 4.419113 8.734603 11.356716 6.573226 7.301712 38 H 6.765921 10.809675 12.669700 7.977313 8.806483 39 H 7.118198 9.739926 9.729732 5.786005 7.456244 40 H 4.921998 7.361008 7.945014 3.610139 5.606939 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869067 4.502735 2.595553 5.990148 6.112089 43 H 7.364168 2.554668 4.507664 5.765397 5.434874 44 H 4.146861 2.310684 6.149812 3.359343 2.072135 45 H 3.494248 3.840521 6.765638 2.719268 2.043480 46 H 4.204416 4.648741 5.471399 2.622321 5.176756 47 H 3.462212 4.386513 6.569991 3.940023 5.954565 48 H 4.608829 3.468036 4.877591 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442200 6.430676 0.000000 9 N 9.176251 11.265606 7.627330 0.000000 10 C 1.320823 1.357194 5.736004 9.952650 0.000000 11 C 2.201441 1.321496 5.663028 11.335711 2.085602 12 C 2.431676 3.599826 3.369526 10.035452 3.470145 13 C 3.293660 4.409067 2.965409 10.001797 4.286425 14 C 4.606380 5.891157 2.475592 10.044288 5.723928 15 C 5.734105 6.925354 3.169181 10.357333 6.776773 16 C 4.710868 6.426907 1.304377 8.888130 5.981941 17 C 6.029065 8.036068 2.305424 7.756025 7.344837 18 C 5.241606 7.365601 1.377539 6.858437 6.547508 19 C 8.243672 10.390660 6.482215 1.162477 9.104941 20 C 5.630077 7.867023 2.461139 5.389752 6.853876 21 C 6.547264 8.798903 3.730690 4.829850 7.727631 22 C 7.270412 9.521162 4.875024 3.508333 8.343540 23 C 7.190200 9.401434 5.085708 2.591207 8.170246 24 C 6.363289 8.532765 4.248312 3.508910 7.344833 25 C 5.530644 7.726743 2.867738 4.831017 6.645483 26 C 4.018186 4.363533 4.421577 11.335378 4.647613 27 C 4.390463 4.473137 5.177654 11.501117 4.770128 28 C 5.474518 5.047087 6.526914 12.814298 5.615496 29 C 6.166185 5.501413 7.202037 13.905313 6.288121 30 C 5.907775 5.408311 6.683563 13.778333 6.195148 31 C 4.902548 4.858833 5.358724 12.559634 5.424330 32 H 2.100207 2.150286 6.356828 9.657808 1.081900 33 H 3.230217 2.148920 6.155733 12.279041 3.145710 34 H 3.253571 5.037683 1.905907 8.155898 4.394440 35 H 5.082957 6.123498 3.320575 10.941020 6.138318 36 H 6.898988 8.925760 3.349423 7.712844 8.199063 37 H 6.919455 9.124900 4.072025 5.633690 8.124190 38 H 8.103772 10.335399 5.833620 3.490922 9.145673 39 H 6.619564 8.676546 4.888204 3.492335 7.480490 40 H 5.115162 7.205565 2.520759 5.645366 6.206598 41 H 4.182009 4.544825 4.920312 10.692506 4.576252 42 H 7.113448 6.226765 8.275374 14.906755 7.112749 43 H 6.704652 6.077847 7.445168 14.691806 6.963978 44 H 3.259577 3.955578 4.080093 10.965197 4.116275 45 H 2.520674 4.186071 2.760390 9.208967 3.749305 46 H 5.634812 6.959332 2.985569 9.629309 6.662746 47 H 6.634123 7.914802 3.468626 10.540036 7.738632 48 H 6.076931 6.932235 4.175813 11.318469 6.976697 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379809 1.552342 0.000000 14 C 4.787469 2.541644 1.563888 0.000000 15 C 5.883162 3.914317 2.559898 1.532918 0.000000 16 C 5.445167 2.965565 2.519002 1.503243 2.479218 17 C 7.206954 4.782695 4.811629 3.912248 4.669271 18 C 6.669369 4.379723 4.263890 3.667466 4.342959 19 C 10.374372 8.959091 8.918765 8.913599 9.256467 20 C 7.386074 5.359541 5.276007 4.929746 5.473944 21 C 8.379331 6.405362 6.522850 6.142217 6.763195 22 C 9.258784 7.483825 7.588433 7.339776 7.878746 23 C 9.256600 7.670934 7.620009 7.537297 7.927652 24 C 8.367671 6.824718 6.587844 6.593389 6.867912 25 C 7.390045 5.626425 5.332686 5.231829 5.558184 26 C 3.299721 2.514494 1.523586 2.534746 2.994846 27 C 3.723929 3.582616 2.532694 3.619726 3.661323 28 C 4.385301 4.722784 3.806957 4.766754 4.653924 29 C 4.687411 5.081932 4.350877 5.121835 5.093113 30 C 4.351687 4.392881 3.848360 4.420316 4.634221 31 C 3.660693 3.108404 2.562016 3.123685 3.613642 32 H 3.130593 4.456936 5.211552 6.628213 7.627511 33 H 1.081163 2.855930 3.585419 4.860583 5.904293 34 H 4.396934 2.661720 1.921873 2.470147 3.062150 35 H 4.899240 2.735831 2.167489 1.093492 2.153886 36 H 8.125466 5.740524 5.870915 4.948538 5.668865 37 H 8.625126 6.561838 6.816855 6.309132 7.040327 38 H 10.098483 8.346845 8.551295 8.271048 8.857025 39 H 8.614781 7.279895 6.928054 7.069139 7.210635 40 H 6.836916 5.136323 4.614022 4.607217 4.787269 41 H 4.018374 3.823965 2.724617 3.859937 3.813273 42 H 5.519594 6.129934 5.434742 6.172663 6.057207 43 H 4.997038 5.073686 4.697672 5.095518 5.347394 44 H 2.719048 1.091203 2.188454 2.810205 4.221159 45 H 3.299645 1.091392 2.176352 2.732516 4.175739 46 H 6.068603 4.220159 2.782992 2.168397 1.092503 47 H 6.834467 4.707062 3.511152 2.170152 1.092914 48 H 5.862959 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227276 0.000000 21 C 4.719462 3.025728 2.501356 3.715885 1.402400 22 C 5.975354 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485250 3.716595 1.401809 26 C 3.860725 6.240630 5.749226 10.281072 6.755799 27 C 4.868264 7.229989 6.544776 10.512208 7.359940 28 C 6.122605 8.522774 7.897450 11.846480 8.739526 29 C 6.573672 8.983921 8.545633 12.897838 9.538791 30 C 5.869170 8.214632 7.958930 12.719614 9.088175 31 C 4.527884 6.852954 6.606902 11.479989 7.760445 32 H 6.768049 7.946489 7.060641 8.903936 7.156881 33 H 5.721278 7.616427 7.214052 11.287634 8.079034 34 H 2.423389 4.170879 3.155665 7.093392 3.768642 35 H 2.118878 4.261855 4.330358 9.796786 5.699572 36 H 3.489535 1.080632 2.215233 6.603774 2.939253 37 H 4.825945 2.737564 2.728298 4.581540 2.162643 38 H 6.862956 5.066142 4.646256 2.673955 3.406734 39 H 6.183330 5.881617 4.632053 2.674489 3.407300 40 H 3.779781 4.033574 2.685849 4.591079 2.151785 41 H 4.885032 7.125814 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515035 8.776674 8.662090 13.614940 9.866109 44 H 3.376803 5.133241 5.001466 9.872557 6.121836 45 H 2.554158 3.920933 3.532032 8.118917 4.475626 46 H 2.763857 4.791734 4.182526 8.565540 5.078163 47 H 2.689342 4.480395 4.393030 9.430199 5.579029 48 H 3.434342 5.703698 5.399233 10.233818 6.521399 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030002 9.070193 9.021979 7.912633 6.702626 27 C 8.693321 9.599915 9.351897 8.128943 7.045045 28 C 10.076081 10.982822 10.710405 9.465624 8.406322 29 C 10.839071 11.845461 11.699284 10.509158 9.368506 30 C 10.323068 11.429480 11.446219 10.350763 9.120999 31 C 8.969716 10.100035 10.178276 9.135241 7.873607 32 H 7.940020 8.388802 8.111157 7.339528 6.831172 33 H 9.098705 10.063264 10.119451 9.214417 8.156616 34 H 5.101082 5.995409 5.840151 4.722241 3.528089 35 H 6.800799 8.069983 8.397429 7.540835 6.166303 36 H 2.928286 4.248911 5.272149 5.287063 4.290791 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084233 41 H 8.244160 9.036101 8.656834 7.381812 6.399239 42 H 11.916360 12.911700 12.736607 11.525904 10.407250 43 H 11.054650 12.213263 12.312959 11.263353 10.000951 44 H 7.088673 8.245760 8.555113 7.776972 6.541122 45 H 5.419285 6.517972 6.812297 6.091298 4.901660 46 H 6.433246 7.420240 7.299554 6.144501 4.914659 47 H 6.774056 7.930405 8.086449 7.124104 5.812656 48 H 7.825995 8.928264 8.927693 7.816105 6.534638 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617073 5.600437 6.418165 7.181302 7.195024 33 H 3.148028 3.671370 4.079971 4.070425 3.593770 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762249 4.039793 4.996891 5.053582 4.100515 36 H 7.294821 8.306243 9.593929 10.024526 9.210554 37 H 8.335470 9.140026 10.509821 11.159195 10.518737 38 H 10.049614 10.624907 12.010026 12.843288 12.381199 39 H 8.134110 8.165312 9.447596 10.583594 10.567263 40 H 5.881370 6.107175 7.445990 8.457239 8.301750 41 H 2.147050 1.082845 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164121 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741624 3.991290 4.929824 4.986110 4.051169 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321363 3.651461 4.732510 5.438058 5.221070 47 H 4.004028 4.723069 5.635208 5.956306 5.402180 48 H 2.662844 3.187459 3.923791 4.232180 3.844638 31 32 33 34 35 31 C 0.000000 32 H 6.462266 0.000000 33 H 3.094471 4.161885 0.000000 34 H 4.431163 5.025809 4.972409 0.000000 35 H 2.829449 7.117592 4.766486 3.474615 0.000000 36 H 7.850861 8.751693 8.539454 5.213478 5.205135 37 H 9.141961 8.403225 9.278419 5.631144 6.814886 38 H 11.035689 9.149065 10.906085 7.020050 8.938929 39 H 9.429247 7.385700 9.487473 5.010188 8.078583 40 H 7.113778 6.459163 7.565711 2.740077 5.624273 41 H 3.368893 5.262550 4.235248 3.170663 4.520360 42 H 3.389605 7.961240 4.837400 6.929718 6.060477 43 H 2.135752 7.984436 4.096583 6.552620 4.572645 44 H 2.806447 5.153989 2.676933 3.641786 2.557002 45 H 4.104401 4.599010 3.786430 2.555024 3.024789 46 H 4.246083 7.405780 6.244996 2.639542 3.062179 47 H 4.424391 8.587175 6.821984 3.871032 2.512282 48 H 3.062544 7.870454 5.725235 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305451 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301640 4.959088 4.305484 0.000000 40 H 4.763458 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801724 10.082860 7.316245 5.416230 42 H 11.087530 12.242324 13.914831 11.558819 9.475825 43 H 9.723426 11.167129 13.133756 11.532069 9.223435 44 H 6.023908 7.103728 9.055113 8.290341 6.096536 45 H 4.826077 5.525910 7.338677 6.660641 4.587106 46 H 5.803141 6.868293 8.444926 6.372322 4.036985 47 H 5.371099 6.958217 8.858576 7.544088 5.157616 48 H 6.700429 8.105740 9.917375 8.081594 5.697154 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477528 5.986089 4.529427 0.000000 45 H 4.562599 7.194341 6.082804 1.772396 0.000000 46 H 3.490522 6.393224 6.056349 4.762133 4.403988 47 H 4.891517 6.870273 5.982079 4.903904 4.822646 48 H 3.550613 5.129079 4.542018 4.412051 4.736131 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600730849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3143 761. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 0.000000044 0.000000588 0.000000162 2 9 0.000000333 0.000001065 0.000000622 3 9 -0.000000297 0.000000485 -0.000000071 4 8 -0.000000156 0.000000008 -0.000000081 5 7 0.000000579 0.000000008 0.000000297 6 7 0.000000758 -0.000000653 0.000000381 7 7 0.000000757 -0.000000441 0.000000479 8 7 -0.000000206 0.000000030 -0.000000193 9 7 -0.000000374 -0.000002081 -0.000001047 10 6 0.000000863 -0.000000669 0.000000326 11 6 0.000000886 0.000000017 0.000000533 12 6 0.000000343 0.000000106 0.000000371 13 6 0.000000085 0.000000324 0.000000096 14 6 -0.000000163 0.000000615 0.000000190 15 6 -0.000000541 0.000000791 -0.000000090 16 6 -0.000000222 0.000000476 -0.000000044 17 6 -0.000000078 0.000000158 -0.000000018 18 6 -0.000000098 -0.000000184 0.000000025 19 6 -0.000000615 -0.000001585 -0.000001154 20 6 -0.000000208 -0.000000533 -0.000000341 21 6 -0.000000071 -0.000000730 -0.000000377 22 6 -0.000000056 -0.000001143 -0.000000570 23 6 -0.000000294 -0.000001341 -0.000000680 24 6 -0.000000456 -0.000001150 -0.000000678 25 6 -0.000000383 -0.000000759 -0.000000534 26 6 0.000000072 0.000000566 0.000000167 27 6 -0.000000230 0.000000454 0.000000111 28 6 -0.000000149 0.000000597 0.000000204 29 6 -0.000000001 0.000000992 0.000000312 30 6 0.000000082 0.000001153 0.000000562 31 6 0.000000200 0.000000852 0.000000546 32 1 0.000000895 -0.000001039 0.000000252 33 1 0.000000875 0.000000195 0.000000784 34 1 -0.000000119 -0.000000120 -0.000000161 35 1 0.000000009 0.000000848 0.000000341 36 1 -0.000000031 0.000000113 0.000000059 37 1 0.000000051 -0.000000553 -0.000000189 38 1 -0.000000064 -0.000001235 -0.000000558 39 1 -0.000000608 -0.000001290 -0.000000922 40 1 -0.000000480 -0.000000607 -0.000000594 41 1 -0.000000274 0.000000161 -0.000000145 42 1 -0.000000043 0.000001148 0.000000383 43 1 0.000000235 0.000001414 0.000000709 44 1 0.000000590 0.000000414 0.000000612 45 1 0.000000476 0.000000055 0.000000365 46 1 -0.000000684 0.000000536 -0.000000297 47 1 -0.000000669 0.000000975 -0.000000124 48 1 -0.000000565 0.000000970 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 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 0.000000217 RMS 0.000000038 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -2.55D-11 DEPred=-1.62D-12 R= 1.57D+01 Trust test= 1.57D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.11289167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 -0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00038 D104 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D115 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.481700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976601 6.695385 2 9 0 -1.994762 10.815132 2.800211 3 9 0 2.386996 9.360153 -0.036056 4 8 0 1.081037 8.426393 4.479609 5 7 0 1.111822 11.204076 5.090520 6 7 0 2.122458 10.931591 5.940773 7 7 0 2.691248 12.623081 4.552817 8 7 0 -0.489715 7.380869 6.490453 9 7 0 3.765521 4.212395 11.970408 10 6 0 3.042676 11.807300 5.578964 11 6 0 1.467952 12.209522 4.271984 12 6 0 -0.110353 10.433926 5.116190 13 6 0 -0.055256 9.193681 4.184244 14 6 0 -1.352896 8.342839 4.379035 15 6 0 -1.366125 7.118934 3.456150 16 6 0 -1.476022 7.894191 5.808473 17 6 0 -2.183965 7.277348 8.050512 18 6 0 -0.864690 7.031795 7.769186 19 6 0 2.980423 4.692462 11.260119 20 6 0 0.122879 6.437197 8.679385 21 6 0 -0.115384 6.360307 10.059256 22 6 0 0.815465 5.786668 10.908696 23 6 0 2.015178 5.282159 10.387291 24 6 0 2.268698 5.360190 9.011602 25 6 0 1.328066 5.933192 8.170883 26 6 0 0.068979 9.646647 2.734864 27 6 0 1.185378 9.289437 1.978298 28 6 0 1.299921 9.719923 0.665795 29 6 0 0.336115 10.505734 0.054417 30 6 0 -0.782373 10.869074 0.796880 31 6 0 -0.895017 10.438604 2.108457 32 1 0 4.000061 11.862251 6.079865 33 1 0 0.813315 12.606019 3.508340 34 1 0 0.898010 7.979854 5.329452 35 1 0 -2.211513 8.977297 4.142466 36 1 0 -2.733961 7.069990 8.957304 37 1 0 -1.029274 6.766984 10.479608 38 1 0 0.623743 5.734153 11.974942 39 1 0 3.197089 4.969563 8.608864 40 1 0 1.518924 5.987305 7.104953 41 1 0 1.958304 8.675427 2.423413 42 1 0 0.459684 10.823450 -0.974739 43 1 0 -1.569164 11.481956 0.371109 44 1 0 -0.941531 11.084419 4.839194 45 1 0 -0.251349 10.109625 6.148704 46 1 0 -0.485229 6.498882 3.638139 47 1 0 -2.260580 6.517138 3.635742 48 1 0 -1.365657 7.427277 2.407809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916301 0.000000 3 F 8.710047 5.418596 0.000000 4 O 4.634464 4.241108 4.792564 0.000000 5 N 5.441369 3.879131 5.595347 2.844237 0.000000 6 N 5.931141 5.179594 6.185619 3.081489 1.348542 7 N 7.626777 5.319680 5.638885 4.495589 2.190270 8 N 2.553703 5.260915 7.401916 2.757513 4.375117 9 N 9.342812 12.683435 13.136016 9.004238 10.161623 10 C 7.211566 5.837949 6.160105 4.060436 2.081023 11 C 6.590677 4.012584 5.246213 3.808527 1.344526 12 C 4.083919 3.009996 5.825408 2.419677 1.444818 13 C 4.031222 2.882072 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874926 2.437443 3.842879 15 C 3.712547 3.806222 5.595041 2.957283 5.049730 16 C 1.734629 4.225000 7.157546 2.930473 4.262362 17 C 1.713050 6.333828 9.519682 4.973117 5.919709 18 C 2.540641 6.346764 8.770206 4.068424 5.337582 19 C 8.183174 11.567611 12.236955 7.970272 9.162792 20 C 3.979680 7.629902 9.467249 4.744796 6.048231 21 C 4.695256 8.721884 10.824801 6.068987 7.046735 22 C 6.069253 9.946374 11.620116 6.954986 7.955332 23 C 6.759236 10.210642 11.198860 6.757184 7.996309 24 C 6.292592 9.301337 9.893120 5.599206 7.131919 25 C 4.977815 7.982396 8.956520 4.461231 6.108816 26 C 5.260865 2.372478 3.623988 2.357417 3.010352 27 C 6.418399 3.621682 2.346596 2.648072 3.654747 28 C 7.588170 4.075556 1.343042 4.033151 4.670790 29 C 7.835366 3.614983 2.350884 4.945795 5.143125 30 C 6.922456 2.342249 3.607704 4.795986 4.704842 31 C 5.602150 1.352677 4.066154 3.684582 3.675058 32 H 7.998881 6.913067 6.801982 4.783998 3.123128 33 H 6.772043 3.404999 5.057160 4.299339 2.134911 34 H 4.096911 4.775353 5.736809 0.977307 3.240125 35 H 2.843547 2.286103 6.225184 3.355301 4.111192 36 H 2.447726 7.244467 10.599508 6.036869 6.843444 37 H 4.419114 8.734576 11.356700 6.573207 7.301668 38 H 6.765922 10.809654 12.669689 7.977299 8.806449 39 H 7.118196 9.739941 9.729757 5.786026 7.456289 40 H 4.921995 7.361027 7.945040 3.610170 5.606993 41 H 6.555302 4.510771 2.588748 2.249345 3.771479 42 H 8.869065 4.502735 2.595553 5.990148 6.112080 43 H 7.364165 2.554668 4.507664 5.765397 5.434864 44 H 4.146846 2.310685 6.149817 3.359343 2.072134 45 H 3.494250 3.840525 6.765636 2.719265 2.043480 46 H 4.204418 4.648745 5.471404 2.622319 5.176758 47 H 3.462216 4.386516 6.569992 3.940022 5.954566 48 H 4.608832 3.468042 4.877591 3.358109 5.253479 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442209 6.430687 0.000000 9 N 9.176260 11.265627 7.627330 0.000000 10 C 1.320823 1.357194 5.736017 9.952670 0.000000 11 C 2.201441 1.321495 5.663034 11.335722 2.085602 12 C 2.431676 3.599826 3.369522 10.035445 3.470145 13 C 3.293655 4.409071 2.965408 10.001795 4.286424 14 C 4.606381 5.891160 2.475592 10.044287 5.723930 15 C 5.734101 6.925358 3.169180 10.357333 6.776773 16 C 4.710876 6.426912 1.304377 8.888129 5.981950 17 C 6.029077 8.036070 2.305424 7.756023 7.344848 18 C 5.241617 7.365609 1.377539 6.858436 6.547521 19 C 8.243681 10.390680 6.482214 1.162477 9.104961 20 C 5.630087 7.867034 2.461140 5.389751 6.853892 21 C 6.547250 8.798885 3.730687 4.829850 7.727619 22 C 7.270400 9.521149 4.875021 3.508333 8.343532 23 C 7.190210 9.401451 5.085707 2.591207 8.170265 24 C 6.363324 8.532813 4.248315 3.508909 7.344881 25 C 5.530682 7.726790 2.867741 4.831016 6.645531 26 C 4.018172 4.363531 4.421577 11.335378 4.647601 27 C 4.390444 4.473139 5.177655 11.501120 4.770114 28 C 5.474495 5.047084 6.526915 12.814302 5.615476 29 C 6.166163 5.501401 7.202038 13.905315 6.288097 30 C 5.907757 5.408294 6.683562 13.778333 6.195127 31 C 4.902534 4.858820 5.358723 12.559633 5.424314 32 H 2.100207 2.150286 6.356843 9.657836 1.081900 33 H 3.230216 2.148920 6.155736 12.279049 3.145710 34 H 3.253573 5.037699 1.905909 8.155897 4.394450 35 H 5.082959 6.123494 3.320574 10.941019 6.138317 36 H 6.899001 8.925760 3.349423 7.712840 8.199074 37 H 6.919421 9.124856 4.072019 5.633691 8.124154 38 H 8.103746 10.335368 5.833616 3.490922 9.145649 39 H 6.619616 8.676619 4.888208 3.492334 7.480561 40 H 5.115225 7.205641 2.520766 5.645366 6.206674 41 H 4.181990 4.544837 4.920314 10.692511 4.576242 42 H 7.113425 6.226751 8.275374 14.906758 7.112723 43 H 6.704636 6.077825 7.445167 14.691805 6.963956 44 H 3.259580 3.955575 4.080083 10.965184 4.116275 45 H 2.520679 4.186070 2.760384 9.208953 3.749307 46 H 5.634808 6.959342 2.985568 9.629310 6.662748 47 H 6.634123 7.914806 3.468627 10.540038 7.738634 48 H 6.076923 6.932236 4.175813 11.318469 6.976691 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379816 1.552342 0.000000 14 C 4.787471 2.541645 1.563888 0.000000 15 C 5.883168 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965562 2.519001 1.503242 2.479219 17 C 7.206949 4.782687 4.811628 3.912249 4.669274 18 C 6.669370 4.379715 4.263888 3.667465 4.342961 19 C 10.374382 8.959083 8.918763 8.913598 9.256467 20 C 7.386077 5.359533 5.276005 4.929746 5.473946 21 C 8.379307 6.405334 6.522836 6.142213 6.763200 22 C 9.258766 7.483800 7.588422 7.339773 7.878750 23 C 9.256609 7.670926 7.620007 7.537296 7.927653 24 C 8.367708 6.824729 6.587853 6.593392 6.867909 25 C 7.390082 5.626439 5.332698 5.231832 5.558180 26 C 3.299725 2.514494 1.523586 2.534747 2.994848 27 C 3.723941 3.582616 2.532694 3.619726 3.661325 28 C 4.385309 4.722784 3.806957 4.766754 4.653926 29 C 4.687411 5.081932 4.350877 5.121835 5.093116 30 C 4.351679 4.392881 3.848360 4.420316 4.634225 31 C 3.660686 3.108404 2.562016 3.123685 3.613645 32 H 3.130592 4.456936 5.211548 6.628215 7.627509 33 H 1.081162 2.855929 3.585431 4.860585 5.904303 34 H 4.396949 2.661719 1.921873 2.470148 3.062149 35 H 4.899236 2.735833 2.167489 1.093492 2.153886 36 H 8.125459 5.740518 5.870913 4.948538 5.668868 37 H 8.625078 6.561794 6.816831 6.309124 7.040334 38 H 10.098448 8.346810 8.551278 8.271043 8.857032 39 H 8.614839 7.279918 6.928072 7.069145 7.210630 40 H 6.836980 5.136357 4.614047 4.607225 4.787260 41 H 4.018393 3.823965 2.724617 3.859937 3.813272 42 H 5.519592 6.129934 5.434742 6.172663 6.057210 43 H 4.997024 5.073687 4.697672 5.095518 5.347398 44 H 2.719043 1.091203 2.188454 2.810201 4.221157 45 H 3.299643 1.091392 2.176352 2.732520 4.175740 46 H 6.068614 4.220158 2.782993 2.168398 1.092502 47 H 6.834471 4.707062 3.511153 2.170152 1.092914 48 H 5.862964 4.236868 2.827199 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430724 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735077 6.607126 5.695963 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719459 3.025730 2.501355 3.715885 1.402400 22 C 5.975352 4.403171 3.772239 2.451088 2.423363 23 C 6.322718 5.203280 4.267241 1.428730 2.798545 24 C 5.541131 4.942206 3.762444 2.451172 2.423810 25 C 4.158054 3.762393 2.485250 3.716595 1.401809 26 C 3.860725 6.240628 5.749224 10.281072 6.755798 27 C 4.868264 7.229990 6.544777 10.512211 7.359941 28 C 6.122605 8.522774 7.897451 11.846483 8.739527 29 C 6.573671 8.983920 8.545633 12.897840 9.538791 30 C 5.869168 8.214629 7.958928 12.719613 9.088173 31 C 4.527882 6.852951 6.606899 11.479988 7.760442 32 H 6.768060 7.946506 7.060659 8.903963 7.156902 33 H 5.721276 7.616413 7.214048 11.287641 8.079033 34 H 2.423392 4.170881 3.155666 7.093392 3.768643 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489535 1.080632 2.215233 6.603770 2.939251 37 H 4.825939 2.737570 2.728297 4.581541 2.162643 38 H 6.862953 5.066145 4.646256 2.673954 3.406733 39 H 6.183333 5.881613 4.632053 2.674488 3.407300 40 H 3.779785 4.033569 2.685848 4.591079 2.151785 41 H 4.885033 7.125816 6.264830 9.746595 6.893158 42 H 7.638028 10.050814 9.622205 13.915276 10.609183 43 H 6.515033 8.776670 8.662087 13.614938 9.866106 44 H 3.376793 5.133224 5.001451 9.872544 6.121822 45 H 2.554159 3.920927 3.532023 8.118903 4.475614 46 H 2.763857 4.791737 4.182527 8.565541 5.078165 47 H 2.689344 4.480400 4.393033 9.430201 5.579033 48 H 3.434342 5.703700 5.399234 10.233818 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427496 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.029990 9.070182 9.021978 7.912643 6.702638 27 C 8.693312 9.599908 9.351899 8.128957 7.045059 28 C 10.076072 10.982814 10.710408 9.465638 8.406336 29 C 10.839060 11.845452 11.699286 10.509171 9.368519 30 C 10.323055 11.429469 11.446218 10.350773 9.121010 31 C 8.969701 10.100023 10.178274 9.135250 7.873618 32 H 7.940014 8.388800 8.111183 7.339584 6.831227 33 H 9.098676 10.063241 10.119456 9.214450 8.156648 34 H 5.101073 5.995401 5.840151 4.722251 3.528102 35 H 6.800794 8.069979 8.397428 7.540838 6.166306 36 H 2.928292 4.248913 5.272146 5.287056 4.290784 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146679 1.084618 2.158941 3.409855 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873444 3.393706 2.142602 1.084234 41 H 8.244153 9.036096 8.656838 7.381827 6.399255 42 H 11.916350 12.911691 12.736609 11.525917 10.407263 43 H 11.054636 12.213251 12.312957 11.263363 10.000961 44 H 7.088639 8.245729 8.555100 7.776976 6.541129 45 H 5.419252 6.517942 6.812283 6.091302 4.901669 46 H 6.433252 7.420246 7.299555 6.144497 4.914653 47 H 6.774068 7.930416 8.086452 7.124098 5.812648 48 H 7.825998 8.928267 8.927694 7.816103 6.534635 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617058 5.600416 6.418137 7.181272 7.194999 33 H 3.148044 3.671400 4.080000 4.070443 3.593774 34 H 3.193334 3.609407 4.993903 5.875525 5.631651 35 H 2.762248 4.039792 4.996889 5.053581 4.100513 36 H 7.294819 8.306243 9.593929 10.024525 9.210551 37 H 8.335447 9.140007 10.509802 11.159174 10.518713 38 H 10.049598 10.624894 12.010012 12.843272 12.381181 39 H 8.134130 8.165335 9.447619 10.583616 10.567282 40 H 5.881395 6.107202 7.446016 8.457263 8.301773 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741627 3.991294 4.929829 4.986116 4.051174 45 H 3.459951 4.486555 5.711444 6.135336 5.431461 46 H 3.321367 3.651465 4.732514 5.438063 5.221075 47 H 4.004029 4.723069 5.635209 5.956308 5.402183 48 H 2.662846 3.187459 3.923792 4.232184 3.844643 31 32 33 34 35 31 C 0.000000 32 H 6.462248 0.000000 33 H 3.094472 4.161885 0.000000 34 H 4.431163 5.025818 4.972427 0.000000 35 H 2.829447 7.117592 4.766479 3.474617 0.000000 36 H 7.850858 8.751712 8.539437 5.213480 5.205135 37 H 9.141936 8.403196 9.278365 5.631127 6.814876 38 H 11.035670 9.149046 10.906046 7.020038 8.938922 39 H 9.429265 7.385780 9.487528 5.010205 8.078590 40 H 7.113800 6.459244 7.565771 2.740107 5.624281 41 H 3.368892 5.262533 4.235283 3.170663 4.520359 42 H 3.389605 7.961207 4.837417 6.929718 6.060475 43 H 2.135752 7.984409 4.096577 6.552621 4.572643 44 H 2.806451 5.153991 2.676925 3.641784 2.556999 45 H 4.104404 4.599013 3.786425 2.555020 3.024797 46 H 4.246088 7.405780 6.245013 2.639539 3.062179 47 H 4.424393 8.587176 6.821989 3.871032 2.512282 48 H 3.062548 7.870445 5.725247 3.737048 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305467 0.000000 38 H 4.707948 2.456670 0.000000 39 H 6.301631 4.959088 4.305484 0.000000 40 H 4.763448 4.299943 4.958046 2.472607 0.000000 41 H 8.202835 8.801708 10.082849 7.316270 5.416259 42 H 11.087529 12.242303 13.914816 11.558842 9.475849 43 H 9.723422 11.167104 13.133736 11.532088 9.223456 44 H 6.023891 7.103676 9.055072 8.290359 6.096562 45 H 4.826073 5.525862 7.338637 6.660657 4.587134 46 H 5.803143 6.868302 8.444934 6.372314 4.036972 47 H 5.371104 6.958236 8.858592 7.544076 5.157597 48 H 6.700432 8.105744 9.917379 8.081589 5.697147 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477531 5.986095 4.529431 0.000000 45 H 4.562596 7.194342 6.082807 1.772396 0.000000 46 H 3.490524 6.393230 6.056354 4.762131 4.403987 47 H 4.891516 6.870276 5.982082 4.903900 4.822650 48 H 3.550611 5.129083 4.542024 4.412051 4.736134 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303374 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9600402401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= 0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1615 1397. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000605 0.000000258 2 9 0.000000316 0.000001056 0.000000652 3 9 -0.000000318 0.000000484 -0.000000037 4 8 -0.000000094 -0.000000045 -0.000000063 5 7 0.000000731 -0.000000248 0.000000505 6 7 0.000000471 -0.000000374 0.000000155 7 7 0.000001146 -0.000000339 0.000000481 8 7 -0.000000135 0.000000001 -0.000000063 9 7 -0.000000440 -0.000002050 -0.000001108 10 6 0.000000816 -0.000000784 0.000000393 11 6 0.000000624 -0.000000196 0.000000635 12 6 0.000000520 0.000000238 0.000000392 13 6 0.000000003 0.000000362 0.000000199 14 6 -0.000000125 0.000000613 0.000000081 15 6 -0.000000558 0.000000798 -0.000000099 16 6 -0.000000109 0.000000316 0.000000172 17 6 -0.000000053 0.000000143 0.000000058 18 6 -0.000000146 -0.000000061 -0.000000338 19 6 -0.000000459 -0.000001658 -0.000001005 20 6 -0.000000220 -0.000000530 -0.000000434 21 6 -0.000000103 -0.000000733 -0.000000271 22 6 -0.000000165 -0.000001127 -0.000000544 23 6 -0.000000249 -0.000001366 -0.000000733 24 6 -0.000000440 -0.000001118 -0.000000704 25 6 -0.000000378 -0.000000723 -0.000000594 26 6 -0.000000006 0.000000541 0.000000265 27 6 -0.000000112 0.000000404 0.000000049 28 6 -0.000000193 0.000000672 0.000000061 29 6 -0.000000028 0.000000965 0.000000384 30 6 0.000000158 0.000001110 0.000000536 31 6 0.000000125 0.000000952 0.000000428 32 1 0.000000904 -0.000001005 0.000000261 33 1 0.000000810 0.000000283 0.000000629 34 1 -0.000000157 -0.000000100 -0.000000173 35 1 -0.000000028 0.000000893 0.000000314 36 1 -0.000000053 0.000000138 0.000000010 37 1 0.000000031 -0.000000597 -0.000000186 38 1 -0.000000089 -0.000001268 -0.000000545 39 1 -0.000000583 -0.000001265 -0.000000936 40 1 -0.000000459 -0.000000583 -0.000000561 41 1 -0.000000242 0.000000141 -0.000000117 42 1 -0.000000052 0.000001136 0.000000422 43 1 0.000000257 0.000001391 0.000000724 44 1 0.000000585 0.000000446 0.000000595 45 1 0.000000452 -0.000000013 0.000000299 46 1 -0.000000670 0.000000536 -0.000000281 47 1 -0.000000674 0.000000981 -0.000000112 48 1 -0.000000566 0.000000978 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000197 RMS 0.000000037 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= 2.27D-12 DEPred=-9.48D-12 R=-2.40D-01 Trust test=-2.40D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.71135374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 0.00000 0.00000 -0.00000 -0.00000 3.27797 R2 3.23720 -0.00000 0.00000 -0.00000 -0.00000 3.23719 R3 2.55619 0.00000 0.00000 -0.00000 -0.00000 2.55619 R4 2.53798 -0.00000 0.00000 -0.00000 -0.00000 2.53798 R5 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R6 1.84684 -0.00000 0.00000 -0.00000 -0.00000 1.84684 R7 2.54837 -0.00000 0.00000 -0.00000 -0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 -0.00000 0.00000 -0.00000 -0.00000 2.73031 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 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R13 2.46491 -0.00000 0.00000 0.00000 0.00000 2.46491 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 2.84072 0.00000 0.00000 0.00000 0.00000 2.84072 R25 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 -0.00000 -0.00000 2.69991 R33 2.65015 0.00000 0.00000 0.00000 0.00000 2.65015 R34 2.64904 0.00000 0.00000 -0.00000 -0.00000 2.64904 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 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 2.64756 -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 2.04890 -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 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 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 1.56490 -0.00000 0.00000 0.00000 0.00000 1.56490 A2 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 -0.00000 0.00000 -0.00000 -0.00000 2.11184 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78795 0.00000 0.00000 0.00000 0.00000 1.78795 A7 1.78469 -0.00000 0.00000 -0.00000 -0.00000 1.78469 A8 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A9 2.01001 -0.00000 0.00000 -0.00000 -0.00000 2.01001 A10 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 -0.00000 0.00000 0.00000 0.00000 2.15156 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 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A17 1.85926 0.00000 0.00000 -0.00000 -0.00000 1.85926 A18 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92934 A19 1.91255 0.00000 0.00000 -0.00000 -0.00000 1.91255 A20 1.89534 -0.00000 0.00000 0.00000 0.00000 1.89534 A21 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92663 A23 1.87226 0.00000 0.00000 -0.00000 -0.00000 1.87226 A24 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 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 1.94610 -0.00000 0.00000 0.00000 0.00000 1.94610 A28 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A29 1.88485 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 1.92399 -0.00000 0.00000 -0.00000 -0.00000 1.92399 A34 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A36 1.89654 0.00000 0.00000 -0.00000 -0.00000 1.89654 A37 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A38 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A39 1.98255 0.00000 0.00000 0.00000 0.00000 1.98255 A40 2.14397 0.00000 0.00000 -0.00000 -0.00000 2.14397 A41 2.15638 -0.00000 0.00000 0.00000 0.00000 2.15638 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A44 2.24917 0.00000 0.00000 0.00000 0.00000 2.24917 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 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A49 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A50 2.07519 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A51 2.10847 -0.00000 0.00000 0.00000 0.00000 2.10847 A52 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A53 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A54 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A55 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A56 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A59 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A60 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A61 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A62 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A63 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A64 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A65 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A66 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A67 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A68 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A69 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A70 2.08686 0.00000 0.00000 -0.00000 -0.00000 2.08686 A71 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A72 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A73 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A74 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A75 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 A76 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A77 2.11984 -0.00000 0.00000 -0.00000 -0.00000 2.11984 A78 2.08260 0.00000 0.00000 0.00000 0.00000 2.08260 A79 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A80 2.08113 -0.00000 0.00000 0.00000 0.00000 2.08113 A81 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A82 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 A83 2.14728 -0.00000 0.00000 -0.00000 -0.00000 2.14728 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D2 3.11756 -0.00000 0.00000 -0.00000 -0.00000 3.11755 D3 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D4 -3.11304 0.00000 0.00000 -0.00000 -0.00000 -3.11304 D5 1.27960 0.00000 0.00000 0.00000 0.00000 1.27960 D6 -0.82508 -0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92437 0.00000 0.00000 0.00000 0.00000 -2.92437 D8 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11117 D10 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D11 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D12 -3.10850 0.00000 0.00000 0.00000 0.00000 -3.10849 D13 0.04392 -0.00000 0.00000 0.00000 0.00000 0.04392 D14 -1.56081 -0.00000 0.00000 -0.00001 -0.00001 -1.56082 D15 2.57680 -0.00000 0.00000 -0.00002 -0.00002 2.57679 D16 0.53668 -0.00000 0.00000 -0.00002 -0.00002 0.53666 D17 1.54077 -0.00000 0.00000 -0.00002 -0.00002 1.54075 D18 -0.60480 -0.00000 0.00000 -0.00002 -0.00002 -0.60482 D19 -2.64493 -0.00000 0.00000 -0.00002 -0.00002 -2.64495 D20 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D25 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D26 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01364 -0.00000 0.00000 -0.00000 -0.00000 0.01364 D29 3.14147 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0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 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 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.230859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976604 6.695390 2 9 0 -1.994765 10.815135 2.800208 3 9 0 2.386987 9.360138 -0.036061 4 8 0 1.081034 8.426398 4.479610 5 7 0 1.111828 11.204075 5.090519 6 7 0 2.122450 10.931595 5.940791 7 7 0 2.691275 12.623056 4.552815 8 7 0 -0.489715 7.380878 6.490457 9 7 0 3.765528 4.212400 11.970404 10 6 0 3.042682 11.807289 5.578979 11 6 0 1.467979 12.209504 4.271972 12 6 0 -0.110352 10.433935 5.116185 13 6 0 -0.055259 9.193687 4.184244 14 6 0 -1.352900 8.342847 4.379039 15 6 0 -1.366134 7.118941 3.456155 16 6 0 -1.476023 7.894200 5.808478 17 6 0 -2.183966 7.277348 8.050514 18 6 0 -0.864691 7.031799 7.769188 19 6 0 2.980429 4.692467 11.260116 20 6 0 0.122879 6.437200 8.679386 21 6 0 -0.115401 6.360267 10.059252 22 6 0 0.815449 5.786629 10.908690 23 6 0 2.015182 5.282162 10.387289 24 6 0 2.268720 5.360235 9.011606 25 6 0 1.328085 5.933235 8.170889 26 6 0 0.068974 9.646647 2.734862 27 6 0 1.185372 9.289432 1.978296 28 6 0 1.299914 9.719913 0.665791 29 6 0 0.336108 10.505723 0.054411 30 6 0 -0.782378 10.869068 0.796875 31 6 0 -0.895021 10.438603 2.108454 32 1 0 4.000061 11.862238 6.079892 33 1 0 0.813355 12.605995 3.508312 34 1 0 0.898007 7.979862 5.329455 35 1 0 -2.211516 8.977307 4.142472 36 1 0 -2.733963 7.069990 8.957305 37 1 0 -1.029308 6.766909 10.479602 38 1 0 0.623713 5.734081 11.974932 39 1 0 3.197125 4.969641 8.608870 40 1 0 1.518958 5.987380 7.104963 41 1 0 1.958298 8.675422 2.423412 42 1 0 0.459676 10.823435 -0.974746 43 1 0 -1.569169 11.481950 0.371102 44 1 0 -0.941525 11.084433 4.839184 45 1 0 -0.251356 10.109638 6.148700 46 1 0 -0.485238 6.498889 3.638142 47 1 0 -2.260589 6.517147 3.635750 48 1 0 -1.365669 7.427284 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441374 3.879139 5.595352 2.844231 0.000000 6 N 5.931134 5.179603 6.185645 3.081494 1.348542 7 N 7.626783 5.319697 5.638883 4.495572 2.190270 8 N 2.553703 5.260916 7.401914 2.757512 4.375112 9 N 9.342813 12.683437 13.136011 9.004237 10.161617 10 C 7.211563 5.837962 6.160126 4.060431 2.081023 11 C 6.590689 4.012598 5.246199 3.808508 1.344526 12 C 4.083928 3.009996 5.825409 2.419677 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842878 15 C 3.712542 3.806218 5.595038 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262360 17 C 1.713050 6.333834 9.519681 4.973117 5.919714 18 C 2.540641 6.346768 8.770204 4.068424 5.337582 19 C 8.183175 11.567613 12.236950 7.970270 9.162786 20 C 3.979681 7.629906 9.467246 4.744795 6.048230 21 C 4.695255 8.721902 10.824810 6.068999 7.046763 22 C 6.069253 9.946389 11.620123 6.954997 7.955355 23 C 6.759237 10.210645 11.198855 6.757184 7.996304 24 C 6.292594 9.301328 9.893103 5.599191 7.131886 25 C 4.977817 7.982386 8.956503 4.461214 6.108780 26 C 5.260868 2.372478 3.623988 2.357417 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670797 29 C 7.835368 3.614983 2.350884 4.945795 5.143134 30 C 6.922459 2.342249 3.607704 4.795986 4.704852 31 C 5.602154 1.352677 4.066154 3.684582 3.675066 32 H 7.998873 6.913081 6.802014 4.783996 3.123128 33 H 6.772064 3.405015 5.057122 4.299314 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240118 35 H 2.843548 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244473 10.599507 6.036870 6.843450 37 H 4.419113 8.734606 11.356720 6.573230 7.301720 38 H 6.765920 10.809676 12.669703 7.977315 8.806488 39 H 7.118198 9.739922 9.729729 5.786001 7.456235 40 H 4.921999 7.361004 7.945010 3.610133 5.606929 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869067 4.502735 2.595553 5.990148 6.112089 43 H 7.364169 2.554668 4.507664 5.765397 5.434874 44 H 4.146865 2.310684 6.149813 3.359343 2.072135 45 H 3.494253 3.840521 6.765638 2.719268 2.043479 46 H 4.204414 4.648740 5.471397 2.622321 5.176756 47 H 3.462208 4.386513 6.569989 3.940023 5.954565 48 H 4.608827 3.468036 4.877589 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176247 11.265602 7.627330 0.000000 10 C 1.320823 1.357194 5.736003 9.952645 0.000000 11 C 2.201441 1.321496 5.663027 11.335708 2.085602 12 C 2.431676 3.599826 3.369525 10.035450 3.470145 13 C 3.293660 4.409066 2.965409 10.001796 4.286425 14 C 4.606380 5.891157 2.475592 10.044288 5.723928 15 C 5.734105 6.925352 3.169182 10.357334 6.776772 16 C 4.710869 6.426908 1.304377 8.888129 5.981942 17 C 6.029069 8.036072 2.305424 7.756025 7.344841 18 C 5.241608 7.365602 1.377539 6.858436 6.547509 19 C 8.243669 10.390657 6.482215 1.162477 9.104938 20 C 5.630077 7.867023 2.461139 5.389752 6.853876 21 C 6.547269 8.798909 3.730690 4.829850 7.727637 22 C 7.270416 9.521166 4.875024 3.508333 8.343544 23 C 7.190198 9.401432 5.085708 2.591207 8.170244 24 C 6.363282 8.532757 4.248312 3.508909 7.344825 25 C 5.530637 7.726736 2.867737 4.831016 6.645475 26 C 4.018187 4.363532 4.421577 11.335377 4.647613 27 C 4.390465 4.473135 5.177654 11.501117 4.770128 28 C 5.474520 5.047086 6.526913 12.814298 5.615497 29 C 6.166186 5.501412 7.202037 13.905313 6.288121 30 C 5.907775 5.408310 6.683562 13.778332 6.195148 31 C 4.902548 4.858832 5.358723 12.559633 5.424330 32 H 2.100207 2.150286 6.356827 9.657803 1.081900 33 H 3.230216 2.148920 6.155732 12.279037 3.145710 34 H 3.253571 5.037681 1.905907 8.155897 4.394439 35 H 5.082957 6.123497 3.320574 10.941019 6.138317 36 H 6.898993 8.925765 3.349423 7.712844 8.199068 37 H 6.919465 9.124911 4.072026 5.633690 8.124200 38 H 8.103778 10.335406 5.833620 3.490922 9.145681 39 H 6.619552 8.676533 4.888204 3.492335 7.480476 40 H 5.115150 7.205552 2.520758 5.645365 6.206585 41 H 4.182010 4.544824 4.920312 10.692506 4.576252 42 H 7.113450 6.226764 8.275373 14.906755 7.112749 43 H 6.704653 6.077846 7.445167 14.691805 6.963978 44 H 3.259577 3.955579 4.080092 10.965194 4.116275 45 H 2.520673 4.186071 2.760389 9.208964 3.749304 46 H 5.634812 6.959330 2.985570 9.629311 6.662746 47 H 6.634123 7.914801 3.468627 10.540038 7.738632 48 H 6.076931 6.932234 4.175814 11.318471 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503243 2.479218 17 C 7.206958 4.782698 4.811631 3.912248 4.669269 18 C 6.669370 4.379724 4.263890 3.667466 4.342959 19 C 10.374369 8.959089 8.918764 8.913599 9.256468 20 C 7.386074 5.359541 5.276007 4.929746 5.473945 21 C 8.379336 6.405365 6.522852 6.142218 6.763195 22 C 9.258788 7.483827 7.588435 7.339777 7.878746 23 C 9.256598 7.670932 7.620008 7.537297 7.927653 24 C 8.367665 6.824714 6.587841 6.593389 6.867914 25 C 7.390039 5.626421 5.332684 5.231829 5.558186 26 C 3.299720 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582616 2.532694 3.619726 3.661322 28 C 4.385300 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093111 30 C 4.351686 4.392881 3.848360 4.420315 4.634220 31 C 3.660692 3.108404 2.562016 3.123685 3.613641 32 H 3.130593 4.456936 5.211551 6.628212 7.627510 33 H 1.081163 2.855930 3.585418 4.860582 5.904291 34 H 4.396932 2.661719 1.921873 2.470147 3.062151 35 H 4.899240 2.735831 2.167489 1.093492 2.153886 36 H 8.125471 5.740528 5.870916 4.948538 5.668863 37 H 8.625135 6.561844 6.816858 6.309133 7.040326 38 H 10.098489 8.346849 8.551297 8.271048 8.857025 39 H 8.614770 7.279888 6.928051 7.069139 7.210638 40 H 6.836905 5.136316 4.614018 4.607217 4.787273 41 H 4.018373 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172662 6.057206 43 H 4.997037 5.073687 4.697672 5.095517 5.347394 44 H 2.719048 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732516 4.175739 46 H 6.068601 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240631 5.749226 10.281071 6.755799 27 C 4.868264 7.229990 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983921 8.545633 12.897837 9.538791 30 C 5.869169 8.214632 7.958930 12.719613 9.088175 31 C 4.527884 6.852955 6.606902 11.479988 7.760444 32 H 6.768049 7.946493 7.060643 8.903932 7.156881 33 H 5.721279 7.616430 7.214053 11.287631 8.079034 34 H 2.423390 4.170880 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779781 4.033575 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515035 8.776674 8.662090 13.614938 9.866109 44 H 3.376804 5.133244 5.001466 9.872554 6.121836 45 H 2.554159 3.920937 3.532033 8.118914 4.475626 46 H 2.763857 4.791733 4.182526 8.565542 5.078164 47 H 2.689342 4.480392 4.393029 9.430201 5.579029 48 H 3.434341 5.703696 5.399233 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070194 9.021979 7.912631 6.702624 27 C 8.693323 9.599917 9.351897 8.128941 7.045043 28 C 10.076083 10.982823 10.710405 9.465623 8.406320 29 C 10.839073 11.845462 11.699284 10.509157 9.368504 30 C 10.323070 11.429481 11.446219 10.350761 9.120997 31 C 8.969717 10.100036 10.178276 9.135239 7.873605 32 H 7.940026 8.388806 8.111154 7.339519 6.831164 33 H 9.098709 10.063267 10.119449 9.214411 8.156610 34 H 5.101084 5.995411 5.840150 4.722239 3.528086 35 H 6.800799 8.069984 8.397429 7.540834 6.166302 36 H 2.928286 4.248910 5.272150 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244162 9.036103 8.656835 7.381810 6.399237 42 H 11.916362 12.911701 12.736607 11.525902 10.407248 43 H 11.054651 12.213264 12.312958 11.263352 10.000949 44 H 7.088676 8.245761 8.555112 7.776967 6.541118 45 H 5.419288 6.517974 6.812295 6.091293 4.901655 46 H 6.433246 7.420240 7.299556 6.144504 4.914662 47 H 6.774054 7.930404 8.086451 7.124107 5.812660 48 H 7.825995 8.928265 8.927695 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617073 5.600438 6.418166 7.181302 7.195025 33 H 3.148026 3.671367 4.079968 4.070423 3.593768 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762249 4.039793 4.996891 5.053582 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210554 37 H 8.335473 9.140030 10.509824 11.159198 10.518740 38 H 10.049616 10.624910 12.010028 12.843290 12.381201 39 H 8.134107 8.165309 9.447593 10.583591 10.567259 40 H 5.881366 6.107171 7.445987 8.457236 8.301747 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929825 4.986111 4.051169 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651459 4.732508 5.438056 5.221069 47 H 4.004028 4.723067 5.635206 5.956305 5.402179 48 H 2.662844 3.187458 3.923789 4.232179 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462266 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025808 4.972408 0.000000 35 H 2.829448 7.117591 4.766485 3.474616 0.000000 36 H 7.850862 8.751699 8.539459 5.213480 5.205135 37 H 9.141964 8.403236 9.278428 5.631147 6.814887 38 H 11.035691 9.149073 10.906091 7.020052 8.938929 39 H 9.429243 7.385685 9.487463 5.010184 8.078583 40 H 7.113774 6.459149 7.565701 2.740072 5.624273 41 H 3.368893 5.262551 4.235246 3.170663 4.520359 42 H 3.389605 7.961241 4.837398 6.929718 6.060477 43 H 2.135752 7.984436 4.096582 6.552620 4.572645 44 H 2.806448 5.153990 2.676935 3.641786 2.557003 45 H 4.104401 4.599009 3.786430 2.555023 3.024789 46 H 4.246083 7.405779 6.244994 2.639543 3.062179 47 H 4.424390 8.587175 6.821983 3.871033 2.512282 48 H 3.062543 7.870453 5.725233 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801728 10.082863 7.316242 5.416226 42 H 11.087530 12.242327 13.914833 11.558816 9.475822 43 H 9.723427 11.167132 13.133757 11.532066 9.223432 44 H 6.023911 7.103734 9.055116 8.290334 6.096530 45 H 4.826082 5.525917 7.338680 6.660633 4.587097 46 H 5.803139 6.868292 8.444926 6.372326 4.036990 47 H 5.371095 6.958214 8.858574 7.544093 5.157622 48 H 6.700427 8.105739 9.917374 8.081597 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477528 5.986090 4.529427 0.000000 45 H 4.562599 7.194341 6.082804 1.772396 0.000000 46 H 3.490520 6.393222 6.056348 4.762133 4.403988 47 H 4.891515 6.870272 5.982078 4.903905 4.822647 48 H 3.550613 5.129078 4.542017 4.412051 4.736131 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9601161999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96107.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1482. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75140166 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 -0.000000013 0.000000605 0.000000155 2 9 0.000000312 0.000001073 0.000000627 3 9 -0.000000324 0.000000498 -0.000000053 4 8 -0.000000151 0.000000031 -0.000000109 5 7 0.000000618 0.000000074 0.000000299 6 7 0.000000812 -0.000000699 0.000000352 7 7 0.000000657 -0.000000436 0.000000469 8 7 -0.000000260 0.000000023 -0.000000143 9 7 -0.000000425 -0.000002046 -0.000001094 10 6 0.000000831 -0.000000706 0.000000387 11 6 0.000000936 0.000000017 0.000000499 12 6 0.000000368 0.000000094 0.000000400 13 6 0.000000096 0.000000315 0.000000113 14 6 -0.000000172 0.000000633 0.000000174 15 6 -0.000000522 0.000000764 -0.000000092 16 6 -0.000000126 0.000000445 -0.000000054 17 6 -0.000000031 0.000000155 -0.000000008 18 6 -0.000000121 -0.000000188 -0.000000003 19 6 -0.000000427 -0.000001713 -0.000000980 20 6 -0.000000223 -0.000000522 -0.000000305 21 6 -0.000000083 -0.000000717 -0.000000416 22 6 -0.000000107 -0.000001108 -0.000000568 23 6 -0.000000363 -0.000001294 -0.000000734 24 6 -0.000000472 -0.000001141 -0.000000770 25 6 -0.000000379 -0.000000770 -0.000000531 26 6 0.000000056 0.000000577 0.000000188 27 6 -0.000000185 0.000000445 0.000000069 28 6 -0.000000124 0.000000580 0.000000203 29 6 -0.000000025 0.000001005 0.000000329 30 6 0.000000101 0.000001145 0.000000536 31 6 0.000000185 0.000000881 0.000000513 32 1 0.000000897 -0.000001031 0.000000252 33 1 0.000000870 0.000000188 0.000000777 34 1 -0.000000143 -0.000000124 -0.000000136 35 1 -0.000000006 0.000000854 0.000000339 36 1 -0.000000005 0.000000118 0.000000055 37 1 0.000000054 -0.000000544 -0.000000192 38 1 -0.000000056 -0.000001240 -0.000000533 39 1 -0.000000592 -0.000001302 -0.000000917 40 1 -0.000000490 -0.000000606 -0.000000593 41 1 -0.000000265 0.000000161 -0.000000146 42 1 -0.000000041 0.000001144 0.000000390 43 1 0.000000239 0.000001407 0.000000717 44 1 0.000000571 0.000000417 0.000000574 45 1 0.000000465 0.000000046 0.000000392 46 1 -0.000000691 0.000000537 -0.000000298 47 1 -0.000000679 0.000000975 -0.000000118 48 1 -0.000000567 0.000000980 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 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 0.000000228 RMS 0.000000042 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.36D-11 DEPred=-1.23D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00297 0.00324 0.00415 0.00661 Eigenvalues --- 0.00812 0.00962 0.01133 0.01416 0.01638 Eigenvalues --- 0.01808 0.01928 0.02054 0.02070 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02189 0.02194 Eigenvalues --- 0.02204 0.02211 0.02219 0.02237 0.02243 Eigenvalues --- 0.02260 0.02263 0.02275 0.02297 0.02424 Eigenvalues --- 0.02500 0.02541 0.03235 0.04658 0.04691 Eigenvalues --- 0.04888 0.05148 0.05482 0.05552 0.05596 Eigenvalues --- 0.05888 0.06034 0.06747 0.06911 0.07365 Eigenvalues --- 0.07456 0.08528 0.08586 0.09858 0.12774 Eigenvalues --- 0.15108 0.15602 0.15794 0.15870 0.15962 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16084 0.16179 0.16918 0.18449 Eigenvalues --- 0.19003 0.19364 0.20875 0.22022 0.22147 Eigenvalues --- 0.22459 0.22963 0.23280 0.23436 0.23988 Eigenvalues --- 0.24433 0.24665 0.24863 0.24944 0.25012 Eigenvalues --- 0.25171 0.25326 0.25816 0.26143 0.27392 Eigenvalues --- 0.27827 0.29575 0.29803 0.30635 0.31466 Eigenvalues --- 0.33000 0.33684 0.34427 0.34505 0.34508 Eigenvalues --- 0.34600 0.34695 0.34798 0.35338 0.35419 Eigenvalues --- 0.35429 0.35467 0.35495 0.35496 0.35673 Eigenvalues --- 0.35835 0.35971 0.36114 0.36644 0.36985 Eigenvalues --- 0.40064 0.40241 0.41152 0.42113 0.42458 Eigenvalues --- 0.43017 0.44671 0.45516 0.46012 0.46738 Eigenvalues --- 0.46879 0.46978 0.47603 0.47779 0.48081 Eigenvalues --- 0.48342 0.49153 0.49531 0.51029 0.51569 Eigenvalues --- 0.52631 0.53957 0.54405 0.56551 0.59597 Eigenvalues --- 0.63328 0.67732 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.66583153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84045107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27797 -0.00000 0.00000 0.00000 0.00000 3.27797 R2 3.23719 0.00000 0.00000 0.00000 0.00000 3.23720 R3 2.55619 -0.00000 0.00000 0.00000 0.00000 2.55619 R4 2.53798 -0.00000 0.00000 0.00000 0.00000 2.53798 R5 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R6 1.84684 0.00000 0.00000 0.00000 0.00000 1.84684 R7 2.54837 0.00000 0.00000 0.00000 0.00000 2.54837 R8 2.54079 -0.00000 0.00000 -0.00000 -0.00000 2.54079 R9 2.73031 0.00000 0.00000 0.00000 0.00000 2.73031 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 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R13 2.46491 0.00000 0.00000 -0.00000 -0.00000 2.46491 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 2.84072 -0.00000 0.00000 -0.00000 -0.00000 2.84072 R25 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 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 2.77558 R32 2.69991 -0.00000 0.00000 0.00000 0.00000 2.69991 R33 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65015 R34 2.64904 -0.00000 0.00000 0.00000 0.00000 2.64904 R35 2.61649 -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 2.64756 -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 2.04890 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 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 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 1.56490 0.00000 0.00000 -0.00000 -0.00000 1.56490 A2 1.85601 0.00000 0.00000 0.00000 0.00000 1.85601 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 A5 2.25685 -0.00000 0.00000 -0.00000 -0.00000 2.25685 A6 1.78795 -0.00000 0.00000 -0.00000 -0.00000 1.78795 A7 1.78469 0.00000 0.00000 0.00000 0.00000 1.78469 A8 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A9 2.01001 -0.00000 0.00000 0.00000 0.00000 2.01001 A10 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A11 2.15156 0.00000 0.00000 -0.00000 -0.00000 2.15156 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 1.96621 A16 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A17 1.85926 -0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A19 1.91255 -0.00000 0.00000 0.00000 0.00000 1.91255 A20 1.89534 0.00000 0.00000 -0.00000 -0.00000 1.89534 A21 1.91708 0.00000 0.00000 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0.00000 0.01500 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D105 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01173 D106 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 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 3.14073 D110 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D111 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D112 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D115 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D116 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 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 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 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 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.671494D-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) 1.713 -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) 89.662 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3414 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6601 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9998 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3079 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.442 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2552 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2862 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1649 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5585 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2751 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4775 -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) 112.6553 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7876 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5278 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5432 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5812 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5952 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8408 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3877 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2726 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2959 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6621 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3587 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5034 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4126 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9937 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4807 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0399 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.335 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2364 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3508 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6271 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6635 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6395 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2625 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5916 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8403 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5517 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4385 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6793 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.868 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0165 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6572 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.321 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1785 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9221 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8994 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8062 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2477 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9381 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7493 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2867 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.962 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9625 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0397 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9976 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7334 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9582 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.308 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8121 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3418 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8443 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3322 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6297 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0326 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0088 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5683 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4229 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5907 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9676 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4418 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1623 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.38 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4577 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3243 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4358 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2398 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.331 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6386 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0302 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9899 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0206 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.048 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6229 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.383 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3641 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.3158 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2734 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.5541 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1404 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2569 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1904 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5704 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1038 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5162 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.4277 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.6402 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.7494 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.2798 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.6524 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5431 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0501 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5163 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0588 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6169 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1466 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4988 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4683 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0316 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7816 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.993 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1412 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3882 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.5124 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.0861 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.6669 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4325 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2613 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9857 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0851 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4049 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5378 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.818 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6803 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3769 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.9033 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.0051 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9479 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.772 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.682 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8055 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.563 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5605 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9811 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8954 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7134 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7469 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.468 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7662 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2673 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0524 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8702 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0962 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6889 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.4029 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1643 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4693 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9635 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3318 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2353 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7303 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8797 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8857 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2637 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7595 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.302 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1346 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.8038 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3798 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.665 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5592 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.396 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5576 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0507 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3822 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8891 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3546 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8265 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.614 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8579 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8357 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0327 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3621 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4409 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9903 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2029 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2069 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9942 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0041 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5086 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7825 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.278 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1494 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8593 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0219 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9694 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6724 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1589 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.823 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0082 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9505 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0375 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0583 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9538 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9666 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.033 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0213 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9791 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.009 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9539 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9905 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0465 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.81 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.024 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2263 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976604 6.695390 2 9 0 -1.994765 10.815135 2.800208 3 9 0 2.386987 9.360138 -0.036061 4 8 0 1.081034 8.426398 4.479610 5 7 0 1.111828 11.204075 5.090519 6 7 0 2.122450 10.931595 5.940791 7 7 0 2.691275 12.623056 4.552815 8 7 0 -0.489715 7.380878 6.490457 9 7 0 3.765528 4.212400 11.970404 10 6 0 3.042682 11.807289 5.578979 11 6 0 1.467979 12.209504 4.271972 12 6 0 -0.110352 10.433935 5.116185 13 6 0 -0.055259 9.193687 4.184244 14 6 0 -1.352900 8.342847 4.379039 15 6 0 -1.366134 7.118941 3.456155 16 6 0 -1.476023 7.894200 5.808478 17 6 0 -2.183966 7.277348 8.050514 18 6 0 -0.864691 7.031799 7.769188 19 6 0 2.980429 4.692467 11.260116 20 6 0 0.122879 6.437200 8.679386 21 6 0 -0.115401 6.360267 10.059252 22 6 0 0.815449 5.786629 10.908690 23 6 0 2.015182 5.282162 10.387289 24 6 0 2.268720 5.360235 9.011606 25 6 0 1.328085 5.933235 8.170889 26 6 0 0.068974 9.646647 2.734862 27 6 0 1.185372 9.289432 1.978296 28 6 0 1.299914 9.719913 0.665791 29 6 0 0.336108 10.505723 0.054411 30 6 0 -0.782378 10.869068 0.796875 31 6 0 -0.895021 10.438603 2.108454 32 1 0 4.000061 11.862238 6.079892 33 1 0 0.813355 12.605995 3.508312 34 1 0 0.898007 7.979862 5.329455 35 1 0 -2.211516 8.977307 4.142472 36 1 0 -2.733963 7.069990 8.957305 37 1 0 -1.029308 6.766909 10.479602 38 1 0 0.623713 5.734081 11.974932 39 1 0 3.197125 4.969641 8.608870 40 1 0 1.518958 5.987380 7.104963 41 1 0 1.958298 8.675422 2.423412 42 1 0 0.459676 10.823435 -0.974746 43 1 0 -1.569169 11.481950 0.371102 44 1 0 -0.941525 11.084433 4.839184 45 1 0 -0.251356 10.109638 6.148700 46 1 0 -0.485238 6.498889 3.638142 47 1 0 -2.260589 6.517147 3.635750 48 1 0 -1.365669 7.427284 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916307 0.000000 3 F 8.710046 5.418596 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441374 3.879139 5.595352 2.844231 0.000000 6 N 5.931134 5.179603 6.185645 3.081494 1.348542 7 N 7.626783 5.319697 5.638883 4.495572 2.190270 8 N 2.553703 5.260916 7.401914 2.757512 4.375112 9 N 9.342813 12.683437 13.136011 9.004237 10.161617 10 C 7.211563 5.837962 6.160126 4.060431 2.081023 11 C 6.590689 4.012598 5.246199 3.808508 1.344526 12 C 4.083928 3.009996 5.825409 2.419677 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495013 14 C 2.845495 3.002817 5.874925 2.437443 3.842878 15 C 3.712542 3.806218 5.595038 2.957285 5.049729 16 C 1.734629 4.225002 7.157545 2.930472 4.262360 17 C 1.713050 6.333834 9.519681 4.973117 5.919714 18 C 2.540641 6.346768 8.770204 4.068424 5.337582 19 C 8.183175 11.567613 12.236950 7.970270 9.162786 20 C 3.979681 7.629906 9.467246 4.744795 6.048230 21 C 4.695255 8.721902 10.824810 6.068999 7.046763 22 C 6.069253 9.946389 11.620123 6.954997 7.955355 23 C 6.759237 10.210645 11.198855 6.757184 7.996304 24 C 6.292594 9.301328 9.893103 5.599191 7.131886 25 C 4.977817 7.982386 8.956503 4.461214 6.108780 26 C 5.260868 2.372478 3.623988 2.357417 3.010356 27 C 6.418399 3.621682 2.346596 2.648072 3.654751 28 C 7.588171 4.075556 1.343042 4.033151 4.670797 29 C 7.835368 3.614983 2.350884 4.945795 5.143134 30 C 6.922459 2.342249 3.607704 4.795986 4.704852 31 C 5.602154 1.352677 4.066154 3.684582 3.675066 32 H 7.998873 6.913081 6.802014 4.783996 3.123128 33 H 6.772064 3.405015 5.057122 4.299314 2.134911 34 H 4.096910 4.775353 5.736809 0.977307 3.240118 35 H 2.843548 2.286103 6.225185 3.355301 4.111192 36 H 2.447725 7.244473 10.599507 6.036870 6.843450 37 H 4.419113 8.734606 11.356720 6.573230 7.301720 38 H 6.765920 10.809676 12.669703 7.977315 8.806488 39 H 7.118198 9.739922 9.729729 5.786001 7.456235 40 H 4.921999 7.361004 7.945010 3.610133 5.606929 41 H 6.555302 4.510771 2.588748 2.249345 3.771480 42 H 8.869067 4.502735 2.595553 5.990148 6.112089 43 H 7.364169 2.554668 4.507664 5.765397 5.434874 44 H 4.146865 2.310684 6.149813 3.359343 2.072135 45 H 3.494253 3.840521 6.765638 2.719268 2.043479 46 H 4.204414 4.648740 5.471397 2.622321 5.176756 47 H 3.462208 4.386513 6.569989 3.940023 5.954565 48 H 4.608827 3.468036 4.877589 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176247 11.265602 7.627330 0.000000 10 C 1.320823 1.357194 5.736003 9.952645 0.000000 11 C 2.201441 1.321496 5.663027 11.335708 2.085602 12 C 2.431676 3.599826 3.369525 10.035450 3.470145 13 C 3.293660 4.409066 2.965409 10.001796 4.286425 14 C 4.606380 5.891157 2.475592 10.044288 5.723928 15 C 5.734105 6.925352 3.169182 10.357334 6.776772 16 C 4.710869 6.426908 1.304377 8.888129 5.981942 17 C 6.029069 8.036072 2.305424 7.756025 7.344841 18 C 5.241608 7.365602 1.377539 6.858436 6.547509 19 C 8.243669 10.390657 6.482215 1.162477 9.104938 20 C 5.630077 7.867023 2.461139 5.389752 6.853876 21 C 6.547269 8.798909 3.730690 4.829850 7.727637 22 C 7.270416 9.521166 4.875024 3.508333 8.343544 23 C 7.190198 9.401432 5.085708 2.591207 8.170244 24 C 6.363282 8.532757 4.248312 3.508909 7.344825 25 C 5.530637 7.726736 2.867737 4.831016 6.645475 26 C 4.018187 4.363532 4.421577 11.335377 4.647613 27 C 4.390465 4.473135 5.177654 11.501117 4.770128 28 C 5.474520 5.047086 6.526913 12.814298 5.615497 29 C 6.166186 5.501412 7.202037 13.905313 6.288121 30 C 5.907775 5.408310 6.683562 13.778332 6.195148 31 C 4.902548 4.858832 5.358723 12.559633 5.424330 32 H 2.100207 2.150286 6.356827 9.657803 1.081900 33 H 3.230216 2.148920 6.155732 12.279037 3.145710 34 H 3.253571 5.037681 1.905907 8.155897 4.394439 35 H 5.082957 6.123497 3.320574 10.941019 6.138317 36 H 6.898993 8.925765 3.349423 7.712844 8.199068 37 H 6.919465 9.124911 4.072026 5.633690 8.124200 38 H 8.103778 10.335406 5.833620 3.490922 9.145681 39 H 6.619552 8.676533 4.888204 3.492335 7.480476 40 H 5.115150 7.205552 2.520758 5.645365 6.206585 41 H 4.182010 4.544824 4.920312 10.692506 4.576252 42 H 7.113450 6.226764 8.275373 14.906755 7.112749 43 H 6.704653 6.077846 7.445167 14.691805 6.963978 44 H 3.259577 3.955579 4.080092 10.965194 4.116275 45 H 2.520673 4.186071 2.760389 9.208964 3.749304 46 H 5.634812 6.959330 2.985570 9.629311 6.662746 47 H 6.634123 7.914801 3.468627 10.540038 7.738632 48 H 6.076931 6.932234 4.175814 11.318471 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787468 2.541645 1.563888 0.000000 15 C 5.883161 3.914317 2.559898 1.532918 0.000000 16 C 5.445168 2.965566 2.519002 1.503243 2.479218 17 C 7.206958 4.782698 4.811631 3.912248 4.669269 18 C 6.669370 4.379724 4.263890 3.667466 4.342959 19 C 10.374369 8.959089 8.918764 8.913599 9.256468 20 C 7.386074 5.359541 5.276007 4.929746 5.473945 21 C 8.379336 6.405365 6.522852 6.142218 6.763195 22 C 9.258788 7.483827 7.588435 7.339777 7.878746 23 C 9.256598 7.670932 7.620008 7.537297 7.927653 24 C 8.367665 6.824714 6.587841 6.593389 6.867914 25 C 7.390039 5.626421 5.332684 5.231829 5.558186 26 C 3.299720 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582616 2.532694 3.619726 3.661322 28 C 4.385300 4.722784 3.806957 4.766754 4.653923 29 C 4.687410 5.081933 4.350877 5.121834 5.093111 30 C 4.351686 4.392881 3.848360 4.420315 4.634220 31 C 3.660692 3.108404 2.562016 3.123685 3.613641 32 H 3.130593 4.456936 5.211551 6.628212 7.627510 33 H 1.081163 2.855930 3.585418 4.860582 5.904291 34 H 4.396932 2.661719 1.921873 2.470147 3.062151 35 H 4.899240 2.735831 2.167489 1.093492 2.153886 36 H 8.125471 5.740528 5.870916 4.948538 5.668863 37 H 8.625135 6.561844 6.816858 6.309133 7.040326 38 H 10.098489 8.346849 8.551297 8.271048 8.857025 39 H 8.614770 7.279888 6.928051 7.069139 7.210638 40 H 6.836905 5.136316 4.614018 4.607217 4.787273 41 H 4.018373 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129934 5.434742 6.172662 6.057206 43 H 4.997037 5.073687 4.697672 5.095517 5.347394 44 H 2.719048 1.091203 2.188455 2.810205 4.221159 45 H 3.299645 1.091392 2.176351 2.732516 4.175739 46 H 6.068601 4.220159 2.782992 2.168397 1.092503 47 H 6.834466 4.707062 3.511152 2.170152 1.092914 48 H 5.862958 4.236868 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227521 1.371104 0.000000 19 C 7.735078 6.607128 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025727 2.501356 3.715885 1.402400 22 C 5.975355 4.403170 3.772239 2.451088 2.423364 23 C 6.322719 5.203281 4.267242 1.428730 2.798546 24 C 5.541129 4.942209 3.762445 2.451172 2.423810 25 C 4.158051 3.762397 2.485251 3.716595 1.401809 26 C 3.860725 6.240631 5.749226 10.281071 6.755799 27 C 4.868264 7.229990 6.544776 10.512208 7.359940 28 C 6.122604 8.522774 7.897450 11.846480 8.739526 29 C 6.573671 8.983921 8.545633 12.897837 9.538791 30 C 5.869169 8.214632 7.958930 12.719613 9.088175 31 C 4.527884 6.852955 6.606902 11.479988 7.760444 32 H 6.768049 7.946493 7.060643 8.903932 7.156881 33 H 5.721279 7.616430 7.214053 11.287631 8.079034 34 H 2.423390 4.170880 3.155665 7.093391 3.768642 35 H 2.118878 4.261855 4.330358 9.796785 5.699572 36 H 3.489534 1.080632 2.215234 6.603774 2.939253 37 H 4.825945 2.737563 2.728298 4.581540 2.162643 38 H 6.862956 5.066141 4.646256 2.673954 3.406734 39 H 6.183330 5.881617 4.632053 2.674488 3.407300 40 H 3.779781 4.033575 2.685849 4.591078 2.151785 41 H 4.885032 7.125815 6.264829 9.746590 6.893156 42 H 7.638028 10.050815 9.622205 13.915273 10.609182 43 H 6.515035 8.776674 8.662090 13.614938 9.866109 44 H 3.376804 5.133244 5.001466 9.872554 6.121836 45 H 2.554159 3.920937 3.532033 8.118914 4.475626 46 H 2.763857 4.791733 4.182526 8.565542 5.078164 47 H 2.689342 4.480392 4.393029 9.430201 5.579029 48 H 3.434341 5.703696 5.399233 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410250 1.402036 0.000000 24 C 2.789563 2.427495 1.401029 0.000000 25 C 2.414938 2.789237 2.410069 1.385615 0.000000 26 C 8.030004 9.070194 9.021979 7.912631 6.702624 27 C 8.693323 9.599917 9.351897 8.128941 7.045043 28 C 10.076083 10.982823 10.710405 9.465623 8.406320 29 C 10.839073 11.845462 11.699284 10.509157 9.368504 30 C 10.323070 11.429481 11.446219 10.350761 9.120997 31 C 8.969717 10.100036 10.178276 9.135239 7.873605 32 H 7.940026 8.388806 8.111154 7.339519 6.831164 33 H 9.098709 10.063267 10.119449 9.214411 8.156610 34 H 5.101084 5.995411 5.840150 4.722239 3.528086 35 H 6.800799 8.069984 8.397429 7.540834 6.166302 36 H 2.928286 4.248910 5.272150 5.287064 4.290792 37 H 1.085025 2.132650 3.388498 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409854 3.873828 39 H 3.874311 3.410135 2.158109 1.084757 2.147942 40 H 3.396763 3.873443 3.393706 2.142602 1.084233 41 H 8.244162 9.036103 8.656835 7.381810 6.399237 42 H 11.916362 12.911701 12.736607 11.525902 10.407248 43 H 11.054651 12.213264 12.312958 11.263352 10.000949 44 H 7.088676 8.245761 8.555112 7.776967 6.541118 45 H 5.419288 6.517974 6.812295 6.091293 4.901655 46 H 6.433246 7.420240 7.299556 6.144504 4.914662 47 H 6.774054 7.930404 8.086451 7.124107 5.812660 48 H 7.825995 8.928265 8.927695 7.816108 6.534640 26 27 28 29 30 26 C 0.000000 27 C 1.395112 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385714 0.000000 30 C 2.444363 2.786224 2.381949 1.390786 0.000000 31 C 1.396019 2.380246 2.723147 2.395678 1.385001 32 H 5.617073 5.600438 6.418166 7.181302 7.195025 33 H 3.148026 3.671367 4.079968 4.070423 3.593768 34 H 3.193333 3.609407 4.993903 5.875525 5.631651 35 H 2.762249 4.039793 4.996891 5.053582 4.100514 36 H 7.294821 8.306244 9.593929 10.024526 9.210554 37 H 8.335473 9.140030 10.509824 11.159198 10.518740 38 H 10.049616 10.624910 12.010028 12.843290 12.381201 39 H 8.134107 8.165309 9.447593 10.583591 10.567259 40 H 5.881366 6.107171 7.445987 8.457236 8.301747 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911352 3.405915 2.148283 1.084147 2.164122 43 H 3.411629 3.870103 3.379830 2.164115 1.084410 44 H 2.741625 3.991291 4.929825 4.986111 4.051169 45 H 3.459950 4.486557 5.711446 6.135336 5.431459 46 H 3.321362 3.651459 4.732508 5.438056 5.221069 47 H 4.004028 4.723067 5.635206 5.956305 5.402179 48 H 2.662844 3.187458 3.923789 4.232179 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462266 0.000000 33 H 3.094470 4.161885 0.000000 34 H 4.431163 5.025808 4.972408 0.000000 35 H 2.829448 7.117591 4.766485 3.474616 0.000000 36 H 7.850862 8.751699 8.539459 5.213480 5.205135 37 H 9.141964 8.403236 9.278428 5.631147 6.814887 38 H 11.035691 9.149073 10.906091 7.020052 8.938929 39 H 9.429243 7.385685 9.487463 5.010184 8.078583 40 H 7.113774 6.459149 7.565701 2.740072 5.624273 41 H 3.368893 5.262551 4.235246 3.170663 4.520359 42 H 3.389605 7.961241 4.837398 6.929718 6.060477 43 H 2.135752 7.984436 4.096582 6.552620 4.572645 44 H 2.806448 5.153990 2.676935 3.641786 2.557003 45 H 4.104401 4.599009 3.786430 2.555023 3.024789 46 H 4.246083 7.405779 6.244994 2.639543 3.062179 47 H 4.424390 8.587175 6.821983 3.871033 2.512282 48 H 3.062543 7.870453 5.725233 3.737051 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707941 2.456669 0.000000 39 H 6.301641 4.959088 4.305484 0.000000 40 H 4.763460 4.299944 4.958046 2.472606 0.000000 41 H 8.202834 8.801728 10.082863 7.316242 5.416226 42 H 11.087530 12.242327 13.914833 11.558816 9.475822 43 H 9.723427 11.167132 13.133757 11.532066 9.223432 44 H 6.023911 7.103734 9.055116 8.290334 6.096530 45 H 4.826082 5.525917 7.338680 6.660633 4.587097 46 H 5.803139 6.868292 8.444926 6.372326 4.036990 47 H 5.371095 6.958214 8.858574 7.544093 5.157622 48 H 6.700427 8.105739 9.917374 8.081597 5.697157 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477528 5.986090 4.529427 0.000000 45 H 4.562599 7.194341 6.082804 1.772396 0.000000 46 H 3.490520 6.393222 6.056348 4.762133 4.403988 47 H 4.891515 6.870272 5.982078 4.903905 4.822647 48 H 3.550613 5.129078 4.542017 4.412051 4.736131 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775044 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): 0.2303373 0.0724283 0.0656462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09227 -24.81218 -24.80015 -19.22894 -14.49543 Alpha occ. eigenvalues -- -14.42664 -14.42627 -14.41007 -14.39565 -10.33299 Alpha occ. eigenvalues -- -10.32868 -10.32553 -10.32512 -10.30268 -10.29604 Alpha occ. eigenvalues -- -10.29097 -10.29023 -10.28663 -10.28493 -10.28200 Alpha occ. eigenvalues -- -10.27818 -10.27152 -10.27046 -10.26867 -10.26823 Alpha occ. eigenvalues -- -10.26144 -10.25994 -10.25888 -10.25776 -10.25457 Alpha occ. eigenvalues -- -10.23266 -8.06085 -5.99781 -5.99414 -5.99155 Alpha occ. eigenvalues -- -1.26866 -1.25986 -1.11828 -1.07080 -1.01881 Alpha occ. eigenvalues -- -0.94399 -0.93760 -0.91057 -0.90796 -0.87470 Alpha occ. eigenvalues -- -0.85561 -0.84371 -0.82892 -0.80458 -0.79423 Alpha occ. eigenvalues -- -0.78326 -0.76712 -0.75841 -0.69879 -0.68582 Alpha occ. eigenvalues -- -0.66929 -0.65582 -0.65111 -0.64919 -0.62807 Alpha occ. eigenvalues -- -0.61637 -0.61400 -0.58451 -0.58194 -0.56487 Alpha occ. eigenvalues -- -0.55839 -0.55574 -0.54282 -0.53549 -0.52012 Alpha occ. eigenvalues -- -0.50880 -0.49983 -0.49756 -0.48983 -0.48387 Alpha occ. eigenvalues -- -0.48009 -0.47741 -0.46598 -0.46147 -0.45919 Alpha occ. eigenvalues -- -0.45324 -0.45072 -0.44824 -0.44161 -0.44058 Alpha occ. eigenvalues -- -0.43265 -0.42476 -0.42145 -0.41518 -0.39999 Alpha occ. eigenvalues -- -0.39985 -0.39450 -0.39422 -0.38569 -0.38213 Alpha occ. eigenvalues -- -0.37770 -0.37352 -0.36988 -0.36137 -0.35629 Alpha occ. eigenvalues -- -0.35164 -0.34822 -0.31805 -0.31570 -0.30459 Alpha occ. eigenvalues -- -0.30238 -0.30040 -0.29657 -0.28655 -0.27975 Alpha occ. eigenvalues -- -0.27310 -0.25607 -0.24614 Alpha virt. eigenvalues -- -0.06544 -0.03367 -0.02027 -0.01486 0.00053 Alpha virt. eigenvalues -- 0.01194 0.01564 0.03432 0.03489 0.05760 Alpha virt. eigenvalues -- 0.08471 0.09200 0.10473 0.10682 0.11115 Alpha virt. eigenvalues -- 0.12340 0.13089 0.13785 0.13916 0.14689 Alpha virt. eigenvalues -- 0.15560 0.15595 0.16120 0.16406 0.17357 Alpha virt. eigenvalues -- 0.17495 0.17767 0.18207 0.18532 0.18677 Alpha virt. eigenvalues -- 0.19019 0.19941 0.20266 0.20924 0.21751 Alpha virt. eigenvalues -- 0.22760 0.23337 0.23753 0.24259 0.25146 Alpha virt. eigenvalues -- 0.25561 0.26430 0.26927 0.27532 0.28460 Alpha virt. eigenvalues -- 0.29067 0.30333 0.30749 0.31368 0.32180 Alpha virt. eigenvalues -- 0.33143 0.33598 0.34445 0.35354 0.36964 Alpha virt. eigenvalues -- 0.37633 0.39283 0.39782 0.40469 0.41032 Alpha virt. eigenvalues -- 0.43914 0.44055 0.45378 0.47238 0.48409 Alpha virt. eigenvalues -- 0.49374 0.49995 0.50755 0.51310 0.51973 Alpha virt. eigenvalues -- 0.52391 0.53487 0.53810 0.53920 0.54590 Alpha virt. eigenvalues -- 0.54678 0.55599 0.55793 0.56451 0.56926 Alpha virt. eigenvalues -- 0.57320 0.57890 0.58225 0.58824 0.59246 Alpha virt. eigenvalues -- 0.59345 0.59560 0.59934 0.60479 0.60556 Alpha virt. eigenvalues -- 0.60803 0.61608 0.61797 0.62601 0.63101 Alpha virt. eigenvalues -- 0.64214 0.64415 0.65693 0.66121 0.66298 Alpha virt. eigenvalues -- 0.66533 0.67018 0.67552 0.68436 0.69373 Alpha virt. eigenvalues -- 0.70710 0.71000 0.71527 0.72347 0.73226 Alpha virt. eigenvalues -- 0.73404 0.74543 0.74961 0.75902 0.77305 Alpha virt. eigenvalues -- 0.77628 0.78346 0.78923 0.79267 0.79512 Alpha virt. eigenvalues -- 0.80164 0.80404 0.80545 0.81167 0.82162 Alpha virt. eigenvalues -- 0.82705 0.82983 0.83197 0.83636 0.84709 Alpha virt. eigenvalues -- 0.84862 0.85009 0.85859 0.86335 0.87055 Alpha virt. eigenvalues -- 0.87555 0.87815 0.88428 0.88997 0.89288 Alpha virt. eigenvalues -- 0.89923 0.90114 0.90947 0.91456 0.92497 Alpha virt. eigenvalues -- 0.93269 0.93441 0.94499 0.95176 0.95354 Alpha virt. eigenvalues -- 0.96323 0.97188 0.97384 0.98728 0.99478 Alpha virt. eigenvalues -- 1.01141 1.01472 1.02610 1.02909 1.03141 Alpha virt. eigenvalues -- 1.04179 1.05764 1.07592 1.09983 1.11091 Alpha virt. eigenvalues -- 1.11296 1.11460 1.12378 1.12813 1.13714 Alpha virt. eigenvalues -- 1.14679 1.15733 1.17435 1.17871 1.18655 Alpha virt. eigenvalues -- 1.19693 1.20748 1.21348 1.21726 1.22559 Alpha virt. eigenvalues -- 1.23435 1.24377 1.25732 1.27426 1.28096 Alpha virt. eigenvalues -- 1.29159 1.29383 1.30016 1.31387 1.31854 Alpha virt. eigenvalues -- 1.33459 1.34019 1.35339 1.35676 1.36376 Alpha virt. eigenvalues -- 1.37135 1.37472 1.37869 1.38197 1.38334 Alpha virt. eigenvalues -- 1.39045 1.39902 1.40975 1.41585 1.42665 Alpha virt. eigenvalues -- 1.43806 1.43935 1.44780 1.46204 1.47771 Alpha virt. eigenvalues -- 1.48007 1.49127 1.49892 1.50886 1.51429 Alpha virt. eigenvalues -- 1.51879 1.52461 1.52986 1.54548 1.55076 Alpha virt. eigenvalues -- 1.56019 1.57616 1.60211 1.61380 1.63765 Alpha virt. eigenvalues -- 1.64367 1.67057 1.67209 1.69163 1.70225 Alpha virt. eigenvalues -- 1.71320 1.74337 1.75523 1.75984 1.76713 Alpha virt. eigenvalues -- 1.77505 1.77891 1.78512 1.79854 1.80570 Alpha virt. eigenvalues -- 1.80934 1.81535 1.82473 1.82663 1.83894 Alpha virt. eigenvalues -- 1.83943 1.84971 1.86123 1.86775 1.87735 Alpha virt. eigenvalues -- 1.88101 1.89053 1.89537 1.90507 1.91350 Alpha virt. eigenvalues -- 1.92363 1.93075 1.93366 1.93920 1.94389 Alpha virt. eigenvalues -- 1.94840 1.95031 1.95590 1.96232 1.97023 Alpha virt. eigenvalues -- 1.97223 1.97820 1.98121 1.98763 1.99499 Alpha virt. eigenvalues -- 2.01224 2.01556 2.03331 2.03961 2.05687 Alpha virt. eigenvalues -- 2.05991 2.07025 2.07375 2.08183 2.08886 Alpha virt. eigenvalues -- 2.10362 2.10684 2.11460 2.12146 2.12373 Alpha virt. eigenvalues -- 2.12802 2.14413 2.15448 2.16180 2.17076 Alpha virt. eigenvalues -- 2.17750 2.19279 2.21717 2.23424 2.23647 Alpha virt. 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0.000098 0.002645 -0.000235 2 F 0.000058 0.014059 0.000133 -0.000005 -0.000002 0.000054 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003329 -0.002069 0.011301 0.000150 0.000029 5 N 0.000000 -0.033078 -0.033575 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002890 0.004771 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000125 -0.000205 0.000000 0.000000 -0.000000 8 N 0.000000 0.000175 0.002174 0.004451 -0.000291 0.000105 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000216 0.000022 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001041 0.003948 -0.000000 -0.000000 0.000000 12 C 0.000005 0.369633 0.379667 0.000424 -0.000069 0.000048 13 C -0.000123 -0.031148 -0.034560 -0.006804 0.004701 -0.008572 14 C -0.000001 0.000894 -0.009434 -0.034648 -0.031035 -0.030360 15 C 0.000001 -0.000126 0.000034 0.386258 0.386031 0.383938 16 C -0.000000 0.000407 0.005459 -0.009106 -0.003601 0.005861 17 C 0.000000 0.000001 -0.000122 -0.000005 -0.000103 0.000001 18 C -0.000000 -0.000012 0.000671 0.000036 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000031 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005358 -0.008407 0.005560 -0.002006 0.000061 0.007819 27 C 0.000192 -0.000147 -0.000089 0.000515 0.000015 0.000094 28 C 0.002800 0.000007 0.000000 -0.000001 0.000001 -0.000091 29 C -0.027018 -0.000013 -0.000000 -0.000001 -0.000000 -0.000011 30 C 0.369068 0.000201 0.000000 0.000004 -0.000000 -0.000042 31 C -0.029960 -0.000055 0.000126 0.000058 0.000072 0.001204 32 H -0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000831 -0.000096 -0.000000 0.000000 0.000000 34 H -0.000000 0.000050 0.002398 0.000131 -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 0.507287 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.517229 -0.019770 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019770 0.511481 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.541733 -0.026437 -0.025047 47 H -0.000000 -0.000001 -0.000003 -0.026437 0.543347 -0.025484 48 H -0.000001 -0.000006 -0.000003 -0.025047 -0.025484 0.539647 Mulliken charges: 1 1 S 0.351628 2 F -0.299769 3 F -0.304084 4 O -0.594896 5 N -0.291076 6 N -0.290014 7 N -0.524397 8 N -0.536447 9 N -0.532630 10 C 0.181250 11 C 0.274294 12 C -0.110340 13 C 0.236198 14 C -0.178070 15 C -0.379369 16 C 0.060058 17 C -0.399685 18 C 0.270348 19 C 0.281118 20 C 0.054855 21 C -0.154807 22 C -0.115094 23 C 0.030072 24 C -0.111207 25 C -0.144901 26 C -0.051481 27 C -0.185978 28 C 0.354996 29 C -0.188363 30 C -0.184378 31 C 0.334724 32 H 0.164476 33 H 0.189081 34 H 0.355804 35 H 0.174245 36 H 0.211969 37 H 0.165917 38 H 0.177929 39 H 0.177304 40 H 0.171290 41 H 0.178222 42 H 0.174416 43 H 0.177138 44 H 0.183260 45 H 0.184388 46 H 0.154195 47 H 0.153342 48 H 0.154469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.351628 2 F -0.299769 3 F -0.304084 4 O -0.239092 5 N -0.291076 6 N -0.290014 7 N -0.524397 8 N -0.536447 9 N -0.532630 10 C 0.345726 11 C 0.463376 12 C 0.257308 13 C 0.236198 14 C -0.003826 15 C 0.082638 16 C 0.060058 17 C -0.187716 18 C 0.270348 19 C 0.281118 20 C 0.054855 21 C 0.011110 22 C 0.062836 23 C 0.030072 24 C 0.066097 25 C 0.026389 26 C -0.051481 27 C -0.007756 28 C 0.354996 29 C -0.013948 30 C -0.007241 31 C 0.334724 Electronic spatial extent (au): = 99906.8736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4310 Y= 0.6895 Z= -3.0192 Tot= 11.8431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1479 YY= -193.6838 ZZ= -227.7778 XY= -93.7797 XZ= -86.4808 YZ= -6.3445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3886 YY= 12.8527 ZZ= -21.2413 XY= -93.7797 XZ= -86.4808 YZ= -6.3445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.5506 YYY= -5049.4804 ZZZ= -3823.4259 XYY= -973.9240 XXY= -1652.1987 XXZ= -1193.5257 XZZ= -959.0892 YZZ= -1525.3767 YYZ= -1192.9603 XYZ= -544.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4026.9091 YYYY= -92663.2307 ZZZZ= -57673.4426 XXXY= -2140.5360 XXXZ= -2742.9945 YYYX= -11399.0952 YYYZ= -26973.0266 ZZZX= -11916.5500 ZZZY= -23458.2163 XXYY= -15876.8744 XXZZ= -10692.8566 YYZZ= -21352.3737 XXYZ= -8315.9726 YYXZ= -4854.2174 ZZXY= -5209.4591 N-N= 3.122960116200D+03 E-N=-1.044554138909D+04 KE= 1.781205741809D+03 HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 7 04:01:53 2024. Job cpu time: 1 days 18 hours 3 minutes 44.5 seconds. Elapsed time: 0 days 10 hours 32 minutes 7.2 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1